1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
631
**************************************************
The maximum number of atom type
--------------------------------------------------
3
**************************************************
The atom types in the data file
--------------------------------------------------
Si O H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
104
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
64
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000 1.00000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
1604 2468 1562
**************************************************
Basis set for Si
--------------------------------------------------
381 32
26 3
524 32
12 15
16 14
28 2
16 13
512 27
381 31
404 32
27 12
629 32
25 12
25 9
346 4
418 28
311 3
261 3
524 28
16 12
311 1
241 4
432 31
90 4
524 27
22 14
559 27
24 16
524 26
16 10
391 31
24 14
16 9
12 9
386 32
391 30
12 12
24 5
20 15
386 31
524 25
23 16
241 3
266 4
432 27
23 13
20 10
27 6
20 9
22 7
472 32
20 5
619 31
20 3
20 2
15 2
216 3
211 3
23 12
432 25
386 30
487 27
80 3
23 9
432 24
432 18
341 4
17 12
391 29
431 32
17 16
519 32
524 18
18 9
251 3
18 11
23 10
386 29
19 11
386 28
462 27
75 2
381 30
417 31
266 3
65 3
391 28
147 3
80 1
369 31
374 31
402 32
559 25
604 31
422 28
369 29
394 32
217 4
423 28
168 4
369 28
554 25
502 32
482 32
326 3
502 31
112 3
512 26
341 3
405 31
437 31
391 27
400 31
216 1
404 31
369 27
376 31
386 27
391 26
396 32
410 32
241 2
614 31
391 25
226 3
96 4
94 2
96 3
375 31
507 32
98 2
87 4
472 31
398 31
256 3
564 27
406 32
447 27
381 28
599 32
472 28
398 30
286 3
396 31
381 27
98 1
331 3
211 1
87 2
442 31
564 25
462 18
168 3
413 31
400 29
391 23
96 1
86 3
529 27
477 28
562 27
206 3
452 31
66 3
599 31
477 27
168 2
549 27
398 29
381 26
437 27
77 2
386 26
391 21
375 30
92 3
457 27
369 25
113 3
316 2
391 20
422 27
370 27
386 25
442 27
91 4
417 28
604 25
101 3
109 4
398 28
396 29
406 31
109 3
117 3
381 25
417 27
502 28
559 18
215 4
529 25
108 3
381 24
614 27
109 1
376 29
110 1
110 2
110 3
110 4
413 28
589 32
111 3
111 4
402 31
594 32
113 2
391 19
558 27
502 27
315 4
386 24
386 22
375 29
117 1
549 26
502 26
554 24
472 27
221 4
396 28
386 21
624 32
442 25
472 26
396 27
369 23
391 11
376 28
376 27
315 3
417 26
181 3
495 32
381 21
579 32
305 3
618 31
236 3
218 3
410 31
381 19
452 27
240 3
394 29
396 26
129 3
129 4
130 1
554 18
130 3
376 26
391 7
381 17
402 29
205 3
231 3
136 4
410 30
340 3
400 27
137 1
562 25
137 3
231 2
404 29
138 3
386 19
442 18
574 32
337 3
215 3
225 4
386 18
405 30
215 2
386 17
396 25
394 27
599 29
631 32
417 25
143 3
275 3
144 1
502 25
144 3
144 4
425 32
321 3
574 31
145 4
507 28
245 3
381 15
486 27
400 26
400 25
330 3
477 18
528 27
391 5
255 3
584 32
624 31
295 3
391 3
153 1
579 31
517 32
291 3
492 27
221 3
368 31
603 31
265 3
512 25
398 27
386 12
405 29
210 2
376 25
210 1
391 2
221 2
215 1
381 13
376 23
225 3
417 20
594 31
160 3
240 1
437 25
411 27
402 28
495 28
365 27
214 3
164 3
372 27
544 25
431 31
386 11
495 27
369 21
461 27
168 1
534 27
250 1
169 3
391 1
230 4
534 25
375 28
584 31
230 3
441 27
507 27
402 27
270 3
230 2
172 3
422 26
375 27
617 31
405 27
381 12
367 27
437 18
495 26
436 27
502 24
413 27
176 3
553 27
422 25
284 3
254 4
390 32
599 25
265 1
599 14
396 20
486 18
423 27
613 31
400 18
295 1
349 3
386 9
394 14
254 3
404 28
260 3
376 19
264 3
375 26
376 18
598 31
386 7
544 18
369 19
209 3
594 29
304 3
204 3
235 3
472 25
436 25
447 25
405 26
375 25
461 20
447 18
386 3
290 3
365 23
467 28
410 28
598 25
386 2
213 3
396 18
569 27
381 9
204 1
390 31
324 3
410 27
457 26
239 3
589 31
320 3
208 3
268 3
381 8
476 31
381 7
507 26
425 31
519 28
225 2
221 1
308 3
538 27
406 30
222 3
631 31
223 1
507 25
223 3
485 27
538 26
381 6
224 3
381 5
381 4
589 29
597 32
227 3
440 27
381 3
511 27
385 31
385 30
229 1
485 18
232 1
352 3
232 3
385 29
476 27
507 18
234 3
502 18
237 1
400 14
404 27
406 28
390 30
238 3
381 2
244 3
402 25
259 3
242 3
528 25
439 31
328 3
376 17
457 25
519 27
381 1
400 12
375 24
247 3
385 27
624 28
254 1
248 3
549 25
482 31
402 19
423 26
279 2
404 26
390 28
253 3
574 27
319 3
452 25
289 3
594 27
385 24
258 3
313 4
283 3
262 3
402 18
396 12
562 18
263 3
263 4
404 25
394 11
495 25
398 26
412 27
402 14
272 2
272 3
272 4
273 1
406 27
553 25
278 3
394 7
385 23
472 24
410 26
549 24
597 31
574 25
404 19
533 27
283 2
370 19
376 15
390 27
461 18
288 4
385 20
476 25
380 31
390 26
467 27
402 12
339 3
376 14
293 3
390 25
375 23
297 3
467 18
394 5
569 25
396 11
589 27
373 27
303 1
579 27
303 3
523 32
318 3
307 3
312 1
400 11
312 3
313 3
431 30
425 28
413 26
317 3
629 31
460 28
322 2
322 3
617 25
327 1
396 3
327 3
380 28
328 1
380 27
385 18
584 29
376 12
613 27
400 7
579 25
362 29
594 25
390 19
368 27
609 31
402 11
482 27
395 31
365 19
374 27
361 11
365 18
395 28
385 17
365 15
358 7
404 18
360 3
398 25
368 23
385 13
364 10
375 21
365 11
398 20
527 25
368 21
368 20
368 19
365 3
365 4
511 25
365 6
365 7
589 26
368 15
368 14
404 16
418 27
417 18
476 18
629 27
366 7
367 3
373 23
589 25
393 31
368 2
368 3
369 13
368 8
404 14
368 7
375 20
369 2
369 3
369 4
369 5
589 18
369 7
629 26
369 9
369 10
369 11
369 12
390 18
404 12
370 3
390 7
393 30
380 26
395 27
375 15
482 25
390 5
374 19
475 27
631 29
584 27
372 3
375 13
374 15
374 14
584 25
460 27
406 26
380 21
404 11
373 3
375 12
374 11
373 10
373 7
390 3
594 18
374 3
393 28
425 27
375 2
375 3
506 28
375 5
519 26
375 7
375 8
375 9
390 1
400 3
538 25
376 2
376 3
506 27
376 5
376 7
472 18
376 10
376 11
377 1
506 26
377 3
377 7
377 8
457 24
377 12
377 14
549 18
495 18
377 25
466 28
377 27
377 28
377 29
377 30
377 31
377 32
378 1
378 2
378 3
378 4
378 6
378 7
569 18
629 25
378 11
553 18
378 14
378 15
378 16
378 18
378 19
506 25
378 25
624 27
378 27
378 28
378 29
446 27
378 31
631 25
457 20
379 3
609 25
379 7
379 8
418 26
629 18
379 11
418 25
379 14
629 17
379 16
379 17
412 26
379 19
379 20
379 21
379 22
379 23
584 18
613 25
379 27
379 28
379 29
389 31
379 31
380 1
380 2
380 3
506 18
608 31
380 7
482 18
380 9
380 10
380 11
380 12
431 27
593 32
380 15
593 31
567 27
549 9
406 19
382 2
382 3
382 4
382 7
382 10
382 12
382 25
382 26
382 27
593 29
382 29
452 24
382 31
382 32
383 1
383 3
383 5
383 7
423 25
383 16
383 21
383 23
383 26
383 27
383 28
578 32
383 31
511 18
384 1
384 3
410 20
384 7
384 9
384 11
384 15
384 18
384 19
384 20
612 31
384 22
593 27
552 27
510 27
384 26
384 27
384 28
384 29
457 18
384 31
384 32
385 1
385 3
385 5
385 7
603 25
385 11
387 1
387 7
387 18
387 20
387 22
387 24
387 25
387 26
387 27
517 27
387 29
602 31
387 31
387 32
388 1
388 3
388 5
388 7
608 25
388 19
388 20
388 25
388 26
388 27
388 28
388 29
388 30
388 31
608 14
517 26
389 3
389 5
389 7
389 10
389 12
411 11
389 19
389 20
389 25
602 25
389 27
389 28
389 29
389 30
392 3
392 5
392 7
392 11
548 27
392 27
392 28
392 30
392 32
517 25
393 3
393 27
393 7
398 13
395 26
578 31
410 19
393 18
395 19
436 18
397 3
397 7
510 25
410 18
397 31
397 13
397 14
397 19
397 26
397 27
397 28
418 20
406 18
399 3
399 7
400 2
399 11
399 31
399 13
399 14
399 15
399 16
399 19
431 25
422 18
425 26
399 27
399 28
401 7
401 10
401 11
401 14
401 16
401 18
401 19
401 25
593 26
401 27
401 28
401 31
402 3
402 7
466 27
403 1
403 3
403 5
403 7
403 10
403 11
403 12
403 14
602 14
403 18
403 19
403 20
403 23
403 25
403 26
403 27
403 28
403 29
403 30
403 32
404 3
404 7
404 10
484 27
405 7
533 26
406 3
406 7
406 11
407 3
407 18
407 25
407 26
407 27
407 28
407 31
408 3
408 7
408 25
408 26
408 27
408 28
408 31
409 3
409 26
409 27
409 28
409 31
410 3
410 11
413 18
413 25
414 18
414 20
414 25
414 26
414 27
414 28
415 18
415 25
415 26
415 27
415 28
415 31
415 32
416 18
416 25
416 26
416 27
416 28
416 31
417 11
418 18
419 18
583 32
419 26
419 27
419 28
420 18
420 25
420 26
420 27
420 28
420 31
421 18
421 25
421 26
421 27
421 28
423 18
424 18
424 25
424 26
424 27
424 28
424 31
424 32
425 18
425 24
425 25
617 14
466 25
501 32
435 27
435 25
501 31
427 24
426 31
466 18
428 18
428 24
428 25
428 27
428 31
428 32
429 9
429 18
429 24
429 25
429 26
429 27
429 31
429 32
430 18
430 24
430 25
430 27
430 31
430 32
431 18
431 20
431 24
433 18
433 25
433 27
433 28
433 31
434 18
434 25
434 26
434 27
434 31
434 32
435 18
438 18
438 27
439 18
439 27
443 27
443 31
444 27
448 18
448 25
448 27
448 32
449 18
449 27
449 32
450 18
450 25
450 27
451 18
451 24
451 25
451 27
452 18
453 18
453 24
453 25
453 27
454 18
454 27
454 31
454 32
455 18
455 20
455 25
455 27
455 32
456 18
456 20
456 24
456 25
456 26
456 27
456 32
458 18
458 27
458 28
459 18
459 20
459 25
459 27
459 28
460 18
460 20
460 24
460 25
463 18
463 25
463 27
464 18
464 25
464 27
464 28
465 18
465 25
465 27
465 28
468 18
468 24
468 25
468 27
469 18
469 24
469 25
469 26
469 27
469 28
469 31
469 32
470 18
470 25
470 26
470 27
470 28
470 32
471 18
471 20
471 25
471 26
471 27
471 28
471 31
471 32
473 18
473 25
473 27
473 31
473 32
474 18
474 25
474 26
474 27
474 28
474 31
474 32
475 18
475 25
478 18
478 25
478 27
478 28
479 18
479 25
479 27
480 18
480 25
480 26
480 27
480 28
481 18
607 31
589 14
481 27
481 28
481 32
483 18
483 25
483 27
483 31
484 25
488 18
488 27
489 18
489 25
489 27
490 18
490 25
490 27
494 32
494 28
517 18
493 18
493 25
493 26
493 27
493 28
493 32
494 18
494 25
494 26
494 27
496 18
496 24
496 25
496 26
496 27
496 28
496 31
496 32
574 24
498 24
574 18
499 18
499 24
499 25
499 26
499 27
499 28
499 31
499 32
500 18
500 25
500 26
500 27
500 31
500 32
501 18
501 25
501 26
501 27
501 28
503 18
503 25
503 26
503 27
503 31
503 32
504 18
504 25
504 26
504 27
504 28
504 31
504 32
505 18
505 25
505 26
505 27
505 28
505 31
505 32
508 18
508 25
508 27
509 18
509 25
509 27
509 32
510 18
513 18
513 25
513 27
514 18
514 27
515 27
516 25
518 25
518 27
519 18
519 25
520 25
520 27
522 26
522 27
522 28
522 32
523 25
523 26
523 27
523 28
525 25
525 27
526 27
530 27
530 28
531 25
531 27
532 25
532 26
532 27
533 25
535 25
536 3
536 26
537 27
538 18
542 18
542 25
543 18
543 25
545 18
545 25
545 27
546 18
546 24
546 25
546 26
546 27
546 32
547 18
547 24
547 25
547 26
547 27
547 32
548 18
548 24
548 25
548 26
550 18
550 24
550 25
550 26
550 27
551 18
551 25
551 27
552 18
552 25
555 18
555 25
555 27
556 18
556 25
557 18
557 25
557 27
558 18
558 25
560 18
560 25
560 27
561 18
561 25
565 18
565 25
565 27
566 18
566 25
566 27
567 18
567 25
570 18
570 27
571 18
571 25
571 32
572 18
572 25
572 31
572 32
573 25
573 27
573 31
573 32
575 18
575 25
575 30
575 31
575 32
576 25
576 28
576 30
576 31
576 32
577 18
577 25
577 30
577 31
577 32
578 18
578 25
578 27
580 18
580 25
580 27
580 31
580 32
581 18
581 25
581 27
581 31
581 32
582 25
582 27
582 31
582 32
583 18
583 25
583 31
585 14
585 25
585 27
585 31
585 32
586 14
586 25
586 27
586 29
586 31
586 32
587 14
587 18
587 25
587 27
587 29
587 31
587 32
588 14
588 18
588 25
588 26
588 27
588 29
588 31
588 32
590 14
590 18
590 25
590 26
590 27
590 29
590 31
590 32
591 14
591 18
591 25
591 26
591 27
591 28
591 29
591 31
591 32
592 14
592 25
592 26
592 27
592 29
592 31
592 32
593 14
593 18
593 25
595 14
595 25
595 27
595 29
595 31
596 14
596 25
596 27
596 29
596 31
597 14
597 25
597 27
597 29
600 25
600 27
600 31
601 18
601 25
601 27
601 28
601 29
601 31
605 25
605 31
606 25
606 27
606 29
606 31
607 25
607 27
610 31
611 18
611 25
611 28
611 31
612 25
612 27
612 29
615 25
615 31
616 25
616 27
616 31
620 25
620 31
621 25
622 25
622 31
623 25
623 27
623 29
623 31
624 25
624 26
625 25
625 27
625 31
625 32
626 25
626 27
626 31
626 32
627 16
627 18
627 25
627 27
627 31
627 32
628 18
628 25
628 27
628 31
628 32
629 14
629 16
630 25
630 27
630 31
630 32
631 14
631 16
**************************************************
Basis set for O
--------------------------------------------------
381 96
619 96
321 12
594 96
432 96
109 12
256 12
507 95
316 12
351 12
216 12
373 96
386 96
216 11
178 9
147 12
80 8
405 96
391 96
391 93
554 88
584 96
594 95
286 12
624 96
98 12
604 96
391 92
391 89
614 96
594 94
437 96
437 94
631 96
396 96
594 91
231 12
396 92
498 94
54 5
614 92
396 89
594 90
97 11
125 12
482 96
589 96
402 93
396 88
346 11
375 96
113 12
594 88
432 94
517 96
594 84
216 10
604 94
406 96
594 82
487 88
59 9
376 93
127 12
69 11
477 88
599 96
410 96
69 10
599 95
594 73
231 10
472 96
109 11
381 93
629 96
631 95
422 96
102 11
614 91
549 88
98 9
152 8
381 92
168 9
386 93
386 92
216 9
507 94
97 9
386 91
381 91
63 6
495 96
386 90
614 88
109 10
624 95
391 88
93 7
487 82
410 93
410 92
624 91
221 10
386 89
554 84
256 9
109 9
261 12
386 88
442 88
569 88
629 95
599 94
92 11
92 10
391 87
624 88
624 84
457 88
614 82
624 82
559 88
57 9
554 82
376 92
306 9
386 87
369 96
619 92
286 10
410 89
594 69
216 8
477 85
381 89
457 84
391 86
117 12
519 96
574 96
477 84
624 61
66 9
604 91
386 86
66 12
266 9
396 86
168 7
404 96
462 96
276 9
554 73
404 93
629 94
391 85
599 91
72 5
126 9
437 88
76 6
386 85
375 94
91 10
400 88
117 11
381 88
614 61
113 9
391 84
482 94
604 84
241 9
87 8
400 87
286 9
370 88
381 87
623 96
136 9
381 86
549 84
604 82
613 96
381 85
631 94
589 95
457 82
386 82
400 86
613 91
594 61
137 12
216 6
386 81
376 91
216 5
396 85
599 84
402 92
261 9
375 93
215 12
386 78
226 10
215 11
574 94
604 73
394 91
410 88
109 8
110 5
422 89
110 7
402 88
110 9
110 10
110 11
549 82
631 92
386 76
507 88
281 9
111 9
111 10
442 85
111 12
113 5
495 94
113 7
396 84
119 12
398 92
410 87
442 84
447 88
534 88
321 9
629 91
593 96
477 82
609 96
245 12
215 10
569 84
271 9
341 5
117 5
117 6
593 94
321 6
117 9
117 10
517 88
142 9
629 88
381 84
629 84
413 96
386 74
623 92
609 91
142 7
442 82
417 88
372 88
211 8
371 88
381 83
326 9
495 88
275 12
121 9
125 9
236 7
512 88
305 11
457 73
211 7
564 88
331 10
215 9
241 8
411 88
331 9
386 73
524 94
211 6
391 82
432 93
391 81
599 82
613 88
369 92
241 7
593 91
482 88
609 88
386 72
599 73
422 88
369 91
296 9
386 70
487 69
417 87
410 86
129 8
129 9
631 91
129 11
129 12
396 83
619 91
391 78
402 87
130 9
130 10
599 61
130 12
255 12
386 69
623 91
221 8
131 9
400 85
386 68
404 89
402 86
462 88
472 94
136 8
340 9
398 91
275 9
418 88
422 86
396 82
137 6
598 96
629 83
472 88
613 84
507 85
432 88
381 81
391 76
564 82
405 93
391 74
375 92
394 88
400 84
381 77
221 6
629 82
375 90
396 72
579 96
623 88
376 88
265 11
467 88
394 87
241 6
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581 69
581 73
581 82
581 84
581 88
581 91
581 94
581 95
581 96
582 61
582 73
582 82
582 84
582 88
582 91
582 94
582 95
582 96
583 61
583 69
583 73
583 82
583 84
583 88
583 91
583 94
583 95
585 61
585 73
585 82
585 84
585 88
585 91
585 94
585 95
585 96
586 61
586 69
586 73
586 82
586 84
586 88
586 91
586 94
586 96
587 61
587 69
587 73
587 82
587 84
587 88
587 90
587 91
587 94
587 95
587 96
588 61
588 69
588 73
588 82
588 84
588 88
588 90
588 91
588 92
588 93
588 94
588 95
588 96
590 61
590 68
590 69
**************************************************
Basis set for H
--------------------------------------------------
98 13
529 104
236 13
101 13
341 13
103 13
452 104
211 13
106 13
188 13
108 13
109 13
110 13
111 13
112 13
113 13
114 13
614 104
116 13
117 13
574 104
119 13
120 13
121 13
122 13
391 104
124 13
125 13
126 13
127 13
128 13
129 13
130 13
131 13
132 13
133 13
331 13
411 104
136 13
137 13
138 13
139 13
140 13
141 13
142 13
143 13
144 13
145 13
146 13
147 13
148 13
149 13
150 13
151 13
152 13
153 13
604 104
155 13
534 103
157 13
158 13
559 103
160 13
161 13
162 13
163 13
164 13
619 104
559 99
167 13
168 13
169 13
170 13
171 13
172 13
173 13
174 13
175 13
176 13
177 13
178 13
179 13
180 13
181 13
182 13
507 104
184 13
185 13
186 13
187 13
189 13
190 13
599 104
192 13
193 13
194 13
195 13
196 13
197 13
198 13
199 13
200 13
201 13
202 13
203 13
204 13
205 13
206 13
207 13
208 13
209 13
210 13
212 13
213 13
214 13
215 13
216 13
217 13
218 13
219 13
220 13
221 13
222 13
223 13
224 13
225 13
226 13
227 13
228 13
229 13
230 13
231 13
232 13
233 13
234 13
235 13
237 13
238 13
239 13
240 13
241 13
242 13
243 13
244 13
245 13
246 13
247 13
248 13
249 13
250 13
251 13
252 13
253 13
254 13
255 13
256 13
257 13
258 13
259 13
260 13
261 13
262 13
263 13
264 13
265 13
266 13
267 13
268 13
269 13
270 13
271 13
272 13
273 13
274 13
275 13
276 13
277 13
278 13
279 13
280 13
281 13
282 13
283 13
284 13
285 13
286 13
287 13
288 13
289 13
290 13
291 13
292 13
293 13
294 13
295 13
296 13
297 13
298 13
299 13
300 13
301 13
302 13
303 13
304 13
305 13
306 13
307 13
308 13
309 13
310 13
311 13
312 13
313 13
314 13
315 13
316 13
317 13
318 13
319 13
320 13
321 13
322 13
323 13
324 13
325 13
326 13
327 13
328 13
329 13
330 13
332 13
333 13
334 13
335 13
336 13
337 13
338 13
339 13
340 13
342 13
629 104
344 13
345 13
346 13
347 13
348 13
349 13
350 13
351 13
352 13
353 13
354 13
391 103
554 103
564 103
363 104
502 104
357 101
368 104
594 104
359 102
357 97
357 98
386 104
381 104
599 103
359 99
425 104
361 103
363 103
365 104
369 104
362 102
361 101
365 103
361 100
381 103
361 98
396 104
447 104
394 103
609 104
391 102
614 103
512 103
472 104
604 103
364 97
364 98
364 99
364 100
365 97
365 98
365 99
365 100
365 101
365 102
366 97
366 98
432 104
366 100
579 104
366 102
487 103
366 104
367 97
367 98
367 99
437 104
367 101
534 99
367 103
368 97
368 98
368 99
368 100
368 101
631 104
368 103
369 97
369 98
369 99
369 100
369 101
369 102
369 103
370 97
370 98
370 99
370 100
370 101
370 102
370 103
370 104
371 97
404 104
462 104
371 100
405 104
371 102
371 103
372 97
372 98
372 99
624 104
372 101
372 102
372 103
372 104
373 97
373 98
373 99
373 100
373 101
412 104
373 103
373 104
374 97
374 98
374 99
374 100
374 101
374 102
374 103
374 104
375 97
375 98
375 99
375 100
375 101
375 102
375 103
375 104
376 97
376 98
376 99
376 100
376 101
376 102
376 103
376 104
377 97
377 98
377 99
377 100
377 101
377 102
377 103
377 104
378 97
378 98
378 99
378 100
378 101
378 102
378 103
378 104
379 97
379 98
379 99
379 100
379 101
379 102
379 103
379 104
380 97
380 98
380 99
380 100
380 101
380 102
380 103
380 104
381 97
381 98
381 99
381 100
381 101
381 102
382 97
382 98
382 99
382 100
382 101
382 102
382 103
382 104
383 97
383 98
383 99
383 100
383 101
383 102
383 103
383 104
384 97
384 98
384 99
384 100
384 101
384 102
384 103
384 104
385 97
385 98
385 99
385 100
385 101
385 102
385 103
385 104
386 97
386 98
386 99
386 100
386 101
386 102
386 103
387 97
387 98
387 99
387 100
387 101
387 102
387 103
387 104
388 97
388 98
388 99
388 100
388 101
388 102
388 103
388 104
389 97
389 98
389 99
389 100
389 101
389 102
389 103
389 104
390 97
390 98
390 99
390 100
390 101
390 102
390 103
390 104
391 97
391 98
391 99
391 100
391 101
392 97
392 98
392 99
392 101
392 102
392 103
393 97
393 98
393 99
393 100
589 104
393 102
393 103
594 103
394 97
394 98
394 99
502 103
589 103
394 102
395 97
395 98
395 99
395 100
395 101
395 102
395 103
395 104
396 97
396 99
396 100
396 101
396 102
396 103
397 97
397 98
397 99
397 100
397 101
397 102
397 103
397 104
398 97
398 99
398 100
398 101
398 102
398 103
398 104
399 97
399 98
399 99
399 100
399 101
399 102
399 103
399 104
400 97
400 98
400 99
400 100
400 101
400 102
400 103
400 104
401 97
401 98
401 99
401 100
401 101
401 102
401 103
401 104
402 97
402 98
402 99
402 100
402 101
402 102
402 103
402 104
403 97
403 98
403 99
403 100
403 101
403 102
403 103
403 104
404 97
404 98
404 99
404 100
404 101
404 102
404 103
405 97
405 98
405 99
405 100
405 101
405 102
405 103
406 97
406 98
406 99
406 100
406 101
406 102
406 103
406 104
407 97
407 99
407 100
407 101
407 103
407 104
408 97
408 99
408 100
408 101
408 103
408 104
409 97
409 99
409 100
409 101
409 103
409 104
410 97
410 99
410 101
410 103
410 104
411 97
411 99
411 101
411 103
412 97
412 99
412 101
412 103
413 97
413 99
413 103
413 104
414 97
414 99
414 101
414 102
414 103
414 104
415 97
415 99
415 101
415 103
415 104
416 97
416 99
416 101
416 103
416 104
417 97
417 99
417 100
417 101
417 103
418 97
418 99
418 103
419 97
419 99
419 103
420 97
420 99
420 101
420 102
420 103
420 104
421 97
421 99
421 101
421 103
421 104
422 97
422 99
422 101
422 103
422 104
423 97
423 99
423 103
423 104
424 97
424 99
424 100
424 103
424 104
425 97
425 98
425 99
425 100
425 101
425 103
426 97
426 99
426 100
426 101
426 103
426 104
427 97
427 99
584 104
427 103
427 104
428 97
428 99
428 100
428 103
428 104
429 97
429 99
429 100
429 101
429 103
429 104
430 97
430 99
430 100
430 101
430 103
430 104
431 97
431 99
431 100
431 103
431 104
432 97
432 99
432 103
433 97
433 99
433 101
433 103
433 104
434 97
434 99
434 102
434 103
434 104
435 97
435 99
435 103
435 104
436 97
436 99
436 103
436 104
437 97
437 99
437 103
438 97
438 99
438 103
438 104
439 97
439 99
439 103
439 104
440 97
440 99
440 103
440 104
441 97
441 99
441 103
441 104
442 97
442 99
442 100
442 101
442 103
442 104
443 97
443 99
443 103
443 104
444 97
444 99
444 103
445 97
445 99
445 103
446 97
446 99
446 103
446 104
447 97
447 99
447 103
448 97
448 99
448 103
448 104
449 97
449 98
449 99
449 102
449 103
449 104
450 97
450 99
450 103
450 104
451 97
451 99
451 103
451 104
452 97
452 99
452 103
453 97
453 99
453 100
453 103
453 104
454 97
454 99
454 103
454 104
455 97
455 99
455 103
455 104
456 97
456 99
456 103
456 104
457 97
457 99
457 103
457 104
458 97
458 99
458 103
459 97
459 99
459 103
459 104
460 97
460 99
460 103
460 104
461 97
461 99
461 103
461 104
462 97
462 99
462 103
463 97
463 99
463 103
463 104
464 97
464 99
464 103
465 97
465 99
465 103
466 97
466 99
466 103
467 97
467 99
467 100
467 103
467 104
468 97
468 99
468 103
468 104
469 97
469 98
469 99
469 100
469 101
469 103
469 104
470 97
470 99
470 101
470 102
470 103
470 104
471 97
471 99
471 100
471 103
471 104
472 97
472 99
472 101
472 103
473 97
473 99
473 103
473 104
474 97
474 99
474 100
474 103
474 104
475 97
475 99
475 103
476 97
476 99
476 103
477 97
477 99
477 103
477 104
478 97
478 99
478 100
478 103
479 97
479 99
479 103
480 97
480 99
480 101
480 103
481 97
481 99
481 103
481 104
482 97
482 99
482 103
482 104
483 97
483 99
483 103
484 97
484 99
484 100
484 103
485 97
485 99
485 102
485 103
485 104
486 97
486 99
486 103
487 97
487 99
488 97
488 99
488 100
488 103
489 97
489 99
489 103
490 97
490 99
490 102
490 103
491 97
491 99
491 103
554 99
492 97
492 99
492 103
493 97
493 99
493 103
493 104
494 97
494 99
494 101
494 103
494 104
495 97
495 99
495 101
495 103
495 104
496 97
496 99
496 100
496 101
496 102
496 103
496 104
497 97
497 99
549 104
497 103
497 104
498 97
498 99
549 103
498 103
498 104
499 97
499 99
499 100
499 101
499 103
499 104
500 97
500 99
500 103
500 104
501 97
501 98
501 99
501 103
501 104
502 97
502 99
502 100
502 101
503 97
503 99
503 103
503 104
504 97
504 99
504 103
504 104
505 97
505 99
505 103
505 104
506 97
506 99
506 101
506 103
507 97
507 99
507 103
508 97
508 99
508 103
509 97
509 99
509 103
510 97
510 99
510 103
510 104
511 97
511 99
511 103
512 97
512 99
513 97
513 99
513 103
514 97
514 99
514 103
515 97
515 99
515 103
516 97
516 99
516 103
517 97
517 99
517 103
517 104
518 97
518 99
518 103
518 104
519 97
519 99
519 103
519 104
520 97
520 99
520 103
520 104
521 97
521 99
521 103
522 97
522 99
522 103
523 97
523 99
523 103
524 97
524 99
524 101
524 102
524 103
525 97
525 99
525 103
526 97
526 99
526 103
527 97
527 99
527 103
528 97
528 99
528 103
529 97
529 99
529 103
530 97
530 99
530 103
531 97
531 99
531 103
532 97
532 99
532 103
533 97
533 99
533 101
533 103
534 97
535 97
535 99
535 103
536 97
536 101
536 103
537 97
537 99
537 103
538 97
538 99
538 103
539 97
539 103
540 97
540 99
540 103
541 97
541 99
541 103
542 97
542 99
542 103
543 97
543 99
543 103
544 97
544 99
544 103
545 97
545 99
545 103
546 97
546 99
546 103
546 104
547 97
547 99
547 102
547 103
547 104
548 97
548 99
548 101
548 103
549 97
549 99
549 101
550 97
550 99
550 103
550 104
551 97
551 99
551 103
552 97
552 99
552 103
553 97
553 99
553 101
553 103
554 97
555 97
555 99
555 103
556 97
556 99
556 103
556 104
557 97
557 99
557 103
558 97
558 99
558 103
559 97
560 97
560 99
560 103
561 97
561 99
561 103
562 97
562 99
562 103
563 97
563 99
563 103
564 97
564 99
565 97
565 99
565 103
566 97
566 99
566 103
566 104
567 97
567 99
567 103
568 97
568 99
568 103
569 97
569 99
569 103
570 97
570 99
570 103
571 97
571 99
571 103
571 104
572 97
572 99
572 103
572 104
573 97
573 99
573 103
573 104
574 97
574 99
574 100
574 103
575 97
575 99
575 100
575 102
575 103
575 104
576 97
576 98
576 99
576 100
576 103
576 104
577 97
577 98
577 99
577 100
577 102
577 103
577 104
578 97
578 98
578 99
578 100
578 102
578 103
578 104
579 97
579 98
579 99
579 100
579 103
580 97
580 98
580 99
580 100
580 103
580 104
581 97
581 98
581 99
581 100
581 103
581 104
582 97
582 98
582 99
582 100
582 103
582 104
583 97
583 98
583 99
583 100
583 103
583 104
584 97
584 98
584 99
584 100
584 103
585 97
585 98
585 99
585 100
585 103
585 104
586 97
586 98
586 99
586 100
586 103
586 104
587 97
587 98
587 99
587 100
587 103
587 104
588 97
588 98
588 99
588 100
588 102
588 103
588 104
589 97
589 98
589 99
589 100
590 97
590 98
590 99
590 100
590 103
590 104
591 97
591 98
591 99
591 100
591 103
591 104
592 97
592 98
592 99
592 100
592 103
592 104
593 97
593 98
593 99
593 100
593 103
593 104
594 97
594 98
594 99
594 100
595 97
595 98
595 99
595 100
595 103
595 104
596 97
596 98
596 99
596 100
596 103
596 104
597 97
597 98
597 99
597 100
597 103
597 104
598 97
598 98
598 99
598 100
598 103
598 104
599 97
599 98
599 99
599 100
600 97
600 99
600 100
600 103
600 104
601 97
601 99
601 100
601 103
601 104
602 97
602 98
602 99
602 100
602 103
602 104
603 97
603 98
603 99
603 100
603 103
603 104
604 97
604 98
604 99
604 100
605 97
605 99
605 100
605 103
605 104
606 97
606 99
606 100
606 103
606 104
607 97
607 99
607 100
607 103
607 104
608 97
608 98
608 99
608 100
608 103
608 104
609 97
609 98
609 99
609 100
609 103
610 97
610 98
610 99
610 100
610 103
610 104
611 97
611 99
611 100
611 101
611 103
611 104
612 97
612 99
612 100
612 103
612 104
613 97
613 99
613 100
613 103
613 104
614 97
614 98
614 99
614 100
615 97
615 100
615 103
615 104
616 97
616 99
616 100
616 103
616 104
617 97
617 98
617 99
617 100
617 103
617 104
618 97
618 100
618 103
618 104
619 97
619 98
619 100
619 103
620 97
620 99
620 100
620 103
620 104
621 97
621 103
621 104
622 97
622 99
622 100
622 103
622 104
623 97
623 98
623 99
623 100
623 103
623 104
624 97
624 98
624 99
624 100
624 103
625 97
625 98
625 99
625 100
625 103
625 104
626 97
626 99
626 100
626 103
626 104
627 97
627 98
627 99
627 100
627 103
627 104
628 97
628 98
628 99
628 100
628 103
628 104
629 97
629 98
629 99
629 100
629 103
630 97
630 98
630 99
630 100
630 103
630 104
631 97
631 98
631 99
631 100
631 103
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8372600000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 5.41863000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.41863000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03198625000000 2.03198625000000 2.03198625000000
3.38664375000000 3.38664375000000 3.38664375000000
2.03198625000000 4.74130125000000 4.74130125000000
3.38664375000000 0.677328750000000 0.677328750000000
4.74130125000000 2.03198625000000 4.74130125000000
0.677328750000000 3.38664375000000 0.677328750000000
4.74130125000000 4.74130125000000 2.03198625000000
0.677328750000000 0.677328750000000 3.38664375000000
7.45061625000000 2.03198625000000 2.03198625000000
8.80527375000000 3.38664375000000 3.38664375000000
7.45061625000000 4.74130125000000 4.74130125000000
8.80527375000000 0.677328750000000 0.677328750000000
10.1599312500000 2.03198625000000 4.74130125000000
6.09595875000000 3.38664375000000 0.677328750000000
10.1599312500000 4.74130125000000 2.03198625000000
6.09595875000000 0.677328750000000 3.38664375000000
==================================================
Total energy (eV)
--------------------------------------------------
-86.4494455855618
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.769314012894251E-004 3.846668703400778E-006 -2.199555000766567E-005
-4.035437796015089E-004 5.994359063818252E-006 4.959920365543922E-008
3.722104908618183E-004 1.643455209191424E-006 -2.308264750268182E-007
-4.008288222396124E-004 1.613869979801721E-005 1.523014208593437E-006
4.115570096191893E-004 -6.958694454628306E-006 1.261159712732569E-005
-4.326018127389017E-004 -7.963202889968655E-006 -1.234812740397682E-007
4.217860132081437E-004 6.285630023519043E-006 4.106937180139872E-006
-4.348985885127015E-004 -3.943793248479699E-006 5.077377794581680E-006
4.145668776498295E-004 -4.801789148557285E-006 -2.891209015031065E-006
-3.723141220907979E-004 5.932991962374347E-008 5.796803701536062E-006
3.992352444413378E-004 2.406522935956975E-006 -1.488918714697946E-005
-3.820816836893042E-004 9.842661137421842E-006 5.589645089211531E-006
4.215665387080229E-004 1.313354559943937E-005 2.382107918881894E-006
-4.110560078202362E-004 -3.772456144954123E-006 6.958211657249429E-007
4.208576762638238E-004 -7.957568356098208E-006 7.214705131450947E-007
-4.029614582678594E-004 -1.606079270606161E-005 2.882171690770895E-006
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.4559718554887 25.5095478062013 25.5095261974354
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.631602320705516E-004 -7.754808706161318E-004 -1.037334377165155E-004
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8357700197684 2.769449691748352E-003 2.267209883350786E-003
0.000000000000000E+000 5.41774751929492 2.313535340614754E-003
0.000000000000000E+000 0.000000000000000E+000 5.41640622992997
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01956879136120 2.02705485265144 2.03651661082933
3.38808047988974 3.39017553812293 3.38217568525998
2.03215385329312 4.74494731934749 4.73654705270069
3.37395502227464 0.667546008049971 0.681336658261637
4.74202392451902 2.03730653178404 4.73829516903867
0.660290364670119 3.38630155705699 0.679540167379760
4.73877036697640 4.73816985428763 2.02757663061473
0.675956745700490 0.667334774721073 3.38010666326854
7.44098039172432 2.04137747649359 2.03292940189804
8.80815986042982 3.37943230837460 3.39301079246330
7.44767532085465 4.75638084171347 4.75666689419074
8.81009143106246 0.687794928718670 0.670342699791914
10.1591122033209 2.02266313213230 4.74900678659717
6.09081641308623 3.37338167046705 0.679632363716084
10.1571347982282 4.74445994315915 2.04391204835231
6.09613058065813 0.682879775764525 3.37922014495986
==================================================
Total energy (eV)
--------------------------------------------------
-86.4286372225904
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.122338194147791E-002 0.103735546631484 -6.955337924296018E-002
-7.254182870125088E-002 -6.263478727938550E-002 2.988521833305879E-002
-8.428061511293032E-002 -0.180190066640762 5.462581707343692E-002
0.119681411979278 0.194669396070841 -6.677625845806198E-002
-0.143485917981358 -0.165124565706135 6.326168329163090E-003
0.197711541041912 3.019728859630596E-002 -2.776643410740247E-002
4.762574555844271E-002 1.174280190010245E-002 2.856865003101588E-002
-7.779231665099321E-003 0.100372316777219 0.129605253082940
0.205521659022507 -9.921208995376241E-002 -1.279765746583473E-002
-0.139956347969083 0.136936521158549 8.784570710172469E-002
7.025991788428254E-003 -0.222741504099871 -0.174300469264172
-0.125458042970512 -7.167715046446245E-002 0.304878494265175
7.923362237853779E-002 9.239273528695714E-002 -0.188490280045036
2.298380257356172E-002 0.249203725258548 -4.806416619801189E-002
-0.130164637986922 -3.535373755411070E-002 -0.117931098831214
-5.724227710231695E-002 -8.212748761601812E-002 6.398530515991403E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.1695999912674 26.2193090829402 26.5053254516741
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.68139662060739 -0.604155594065524 1.79160980748775
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8347372142065 5.304019922294484E-003 4.583533405004964E-003
-4.958565333940259E-020 5.41680336329290 4.762887066640725E-003
1.490761887622156E-019 3.810149202699320E-023 5.41410836455168
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.01177000650252 2.02577988309958 2.04492491581826
3.39289676115229 3.39551700208085 3.38198003108630
2.02586771027768 4.74460617647486 4.73658834283784
3.36391651135845 0.658648591248401 0.686458688144593
4.74060231119680 2.03832069204036 4.73707928360516
0.645530804659373 3.38578885150759 0.680604361264535
4.73882386648205 4.74000669243907 2.02490898515803
0.679617993219274 0.660300429575149 3.37516051131998
7.43236788926479 2.05620478193463 2.03500422571335
8.81044675706050 3.37429606950224 3.39992867143847
7.44090087235180 4.76888294239994 4.77196553684562
8.81022458287507 0.697143508273649 0.668614715783002
10.1601469712434 2.01551663517835 4.75784913959162
6.08729226916529 3.36193556019983 0.681899415671786
10.1438803054272 4.74534071317470 2.06022429850806
6.09858754255554 0.686824418569431 3.37279489301460
==================================================
Total energy (eV)
--------------------------------------------------
-86.3829257867853
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.162587441956744 0.189148463605384 -0.185951525656949
-0.157368611285573 -9.377465282150085E-002 6.090557305159270E-002
-5.279189604882176E-002 -0.287730149458138 7.441635529503593E-002
0.151708345006496 0.357276842979469 -0.115282553602742
-0.214645473350557 -0.288588498716528 -2.689178545647950E-003
0.291885603237150 6.549931680863251E-002 6.981215632396050E-002
8.969849025398792E-002 -3.801720353776487E-002 4.280647695126674E-002
-0.115855530802001 0.153556020896869 0.224237274475320
0.382538885400376 -0.250227177710459 -3.882620578759119E-003
-0.281904212569441 0.219841095225021 0.239015487720705
5.937509037408286E-002 -0.400380724947511 -0.328622387491086
-0.224724945239578 -0.109527317239499 0.532606172750723
0.132531631710630 0.121007031112738 -0.369976566869333
-3.505909778573130E-002 0.470306961273117 -8.382771765650106E-002
-7.153351694765436E-002 -1.545140134768720E-002 -0.277978208929709
-0.115727291472502 -9.262468733338290E-002 0.124008783695843
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.0929926350734 27.5330298684762 28.0872927421484
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.71025558148001 -2.59542063925765 3.38166442502325
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8341792521826 7.817946303175076E-003 6.392971162979261E-003
-1.970592254474720E-019 5.41593734531220 7.110643839214449E-003
1.341049514323250E-018 -2.441024938422395E-015 5.41199969323060
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00525783134382 2.02954502683409 2.05203744122364
3.39483994859837 3.40643747037772 3.38382663880465
2.02547481363056 4.74869971786221 4.73595397781975
3.35673463593951 0.653160968987754 0.689579075126918
4.73598186161552 2.04427989352041 4.73430822460939
0.636939093444232 3.38245996648928 0.683250452936144
4.73278870073549 4.74545070762124 2.01805878169581
0.679595790145318 0.653257682085077 3.37109184806481
7.42493928974562 2.07118584514663 2.03601397122146
8.81250668123900 3.37092517662513 3.40633140283348
7.43026596091790 4.77470435907584 4.78607413811356
8.81270404478145 0.707966921992081 0.666408173719581
10.1588761263131 2.00982353264397 4.76833772367795
6.08254574985333 3.35562833365127 0.690616602079634
10.1305188225110 4.74749228064123 2.07595907930053
6.09918403445186 0.691653791037894 3.36600891140036
==================================================
Total energy (eV)
--------------------------------------------------
-86.3249800028004
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.237858322077448 0.185153455453405 -0.229933521755732
-0.209070059248971 -0.148885742075836 3.533223059207654E-002
-0.125647212159869 -0.393808103175901 0.124979217628566
0.134952402604777 0.561162004793067 -0.164086248082949
-0.206721492817409 -0.394419814180896 1.274388347737429E-002
0.325743238983624 0.183070390661187 0.116429653689491
0.183040101557140 -8.362127742875236E-002 0.140377996255177
-0.166157767575732 0.244309794841983 0.303174297903043
0.557434843352812 -0.407135801863813 4.289321451290613E-002
-0.419386991304462 0.265016988896747 0.374985085476777
0.149134462086856 -0.454907573285750 -0.443096777097374
-0.409731749587523 -0.219255741986547 0.727867473708488
0.242674818864050 0.180173997108953 -0.577648818870142
-0.129197227211781 0.614546841903388 -0.189773814709020
1.274939377804335E-002 -2.150300026961669E-002 -0.455602659327682
-0.177167712689732 -0.109878131727705 0.180973057152956
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.1238023970442 28.3460697743095 29.1641324675646
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.81233729764929 -5.10094685126867 4.87554366537580
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8336979456210 1.022297868284548E-002 8.354222631763811E-003
1.294954647879146E-018 5.41513450597977 9.093270116754641E-003
1.737643815417861E-018 -4.069911491866480E-016 5.40973002854305
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99408762895405 2.03033586081116 2.05765620251241
3.39390029380642 3.41202777561602 3.38412941703116
2.02850850138842 4.74910280306596 4.73851035090193
3.35107521652257 0.649228546839032 0.694516663982195
4.73630400688103 2.05150664101922 4.73480057256172
0.627461271123053 3.38575614190394 0.683708466874924
4.73054019839011 4.74884045447470 2.01692403578234
0.683994376703918 0.649290428155682 3.36300727303435
7.41796078044418 2.08596397458766 2.03681811208775
8.81759900887782 3.36511078892977 3.41260617121251
7.42269438152104 4.78002171805664 4.79540079876321
8.81306250703135 0.721048096057288 0.662322184167328
10.1593019969619 2.00778320773681 4.77996287548478
6.07615995877121 3.35255761347187 0.701982984375832
10.1213270702838 4.74919518693737 2.08604824752025
6.09972543293541 0.694088312066999 3.35867163090929
==================================================
Total energy (eV)
--------------------------------------------------
-86.2519015000842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.362107536973856 0.262237556425781 -0.330769595457651
-0.219761544547042 -0.202636138309208 3.683213648570887E-002
-0.204030098383080 -0.417628923578059 9.535376043979570E-002
0.152901450267429 0.720056593751030 -0.197163151420725
-0.250147788403995 -0.517525033600126 -1.351356876989238E-002
0.394209242787415 0.214327084152411 0.175855825440436
0.173986359799798 -0.101789612064446 0.197405075185812
-0.274055424041951 0.236950802762838 0.484964239909301
0.716603593528380 -0.561321142441869 0.101515911876059
-0.542710610178099 0.339282093387577 0.457341842953725
0.213250406167659 -0.514849300755248 -0.513502104458262
-0.564986045055796 -0.356586995857451 0.925471415867956
0.375335069231678 0.194157083770317 -0.811237131087479
-0.154382132271439 0.761618224751641 -0.322482222910968
2.581146449222931E-002 2.737064450348253E-002 -0.554805444956960
-0.203553576703684 -8.376525607069955E-002 0.268120073633744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.2873222985969 29.3068607465930 30.3196088684009
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.34321874106561 -6.73470837347365 5.65563820830995
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8338043746575 1.303873276585381E-002 9.285264609385170E-003
3.577472548750347E-018 5.41407160725774 1.125069003898317E-002
1.490317697896888E-019 -1.219619390612000E-015 5.40770536847449
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98382364076039 2.03387036291555 2.06618081263708
3.39675332889949 3.41613849331502 3.38756400401853
2.03393990493381 4.74713433490940 4.74179263525110
3.34912422410259 0.648705397487556 0.699542867800238
4.73418968000872 2.06166305203018 4.73486342745354
0.624035270078756 3.38844073970171 0.688763595977476
4.72559602856519 4.75250795493813 2.01698490939929
0.688355386660658 0.648150064034333 3.36014443614146
7.41052983945527 2.09487478790907 2.03494672244398
8.82408892174369 3.36322205911106 3.42147794144307
7.42159122765789 4.78118682989568 4.80442883246308
8.81164847527109 0.730214765781156 0.660754329344639
10.1633734495205 2.00464112775297 4.78546778106587
6.06866594401644 3.35501526087235 0.714540842075919
10.1178937605853 4.75062587396952 2.08926906279171
6.10520153602435 0.693583318663712 3.35340090497414
==================================================
Total energy (eV)
--------------------------------------------------
-86.1973044070717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.517237486497948 0.292523242721242 -0.409734895520168
-0.284359332415446 -0.225085946670318 -1.267322799137665E-002
-0.270202204311835 -0.394981682934700 9.398528869167228E-002
0.102016112631976 0.861323740419868 -0.232671784775048
-0.177728408533478 -0.676026291067915 -9.341553991438932E-003
0.410687622272711 0.202538415344239 0.136645258103114
0.214587184531040 -9.098507444665056E-002 0.283582646908739
-0.351172746548393 0.154354451371162 0.577622978515222
0.886193129974184 -0.612693018632470 0.206672059909643
-0.641599576677097 0.345096556366346 0.416859973183953
0.216132959829114 -0.540681451054845 -0.558399193461472
-0.624665442249358 -0.416130212242452 1.02438522334269
0.444048443083562 0.233569629284267 -0.878240223592125
-0.165883047619555 0.827387798539152 -0.466334587953942
1.240361046641434E-002 8.807245633661129E-002 -0.535525989294519
-0.287536489677614 -4.839122116885497E-002 0.362395972701871
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.0925523778359 30.2446012934593 31.3200080208222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.00169116697841 -8.60750594930916 5.85065434148401
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339722824618 1.598962356102245E-002 9.486056668584457E-003
1.287450776887642E-018 5.41294246351923 1.333425597889117E-002
-1.636856929295781E-018 8.116368270018208E-016 5.40577082815109
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97142989462093 2.03107127957591 2.07597470278309
3.39832494130953 3.41756572959174 3.38875283634622
2.03905420608004 4.74695595023166 4.74685413864038
3.34337399191170 0.651135152051644 0.703657051552392
4.73172129313194 2.07117033600470 4.73469578140470
0.621429244984953 3.39150197583506 0.696332829965331
4.71878371251285 4.75394092105872 2.01719176981943
0.692148650399848 0.650020355384112 3.35259270379679
7.40874005974764 2.10519286336222 2.03138811232078
8.82390129640058 3.36593185741621 3.42523498338442
7.41897862061492 4.77760426183372 4.80946796068108
8.80708365583078 0.732889278839535 0.664319918077679
10.1664827087278 2.00061479487101 4.78890920647243
6.06444412694746 3.36054736593539 0.717429514017101
10.1186454926291 4.75540352685092 2.08941865437613
6.10879391773876 0.694751923264919 3.35266130164211
==================================================
Total energy (eV)
--------------------------------------------------
-86.1623120261290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.710685923093708 0.444350282381316 -0.537304632496108
-0.367445311145286 -0.239794257066895 -3.060714986986906E-002
-0.353212851676549 -0.394319614018586 2.828011035187981E-002
0.118945314940776 0.954770975144744 -0.241000208975058
-0.133114922210860 -0.808082584602241 5.718252789647020E-003
0.421866508981068 0.148909164212290 5.404413909655423E-002
0.286886332886385 -4.581763113886386E-002 0.326102764271945
-0.448108036761645 -1.437939182207811E-003 0.788681947211596
0.902810413184388 -0.681290429209070 0.288302295568805
-0.593261005240547 0.324438993265839 0.416062363125507
0.245973757520213 -0.471320090528613 -0.593991194787451
-0.617754750215737 -0.409378066824418 0.989785861590138
0.430172168205808 0.289055735725840 -0.908705582732397
-0.206502454910249 0.821489122031232 -0.479334529345511
-5.364391612153491E-002 8.323973312249948E-002 -0.469168502622008
-0.344129790439123 -1.482806829548694E-002 0.362484383268397
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.6955084842280 31.1179811585733 32.1966409837914
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.03252908598498 -9.62254031558002 5.44100519467449
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339559416277 1.967480891671165E-002 1.001395873710749E-002
7.696974005396154E-018 5.41169533584533 1.481589757667620E-002
-2.473207090727283E-018 1.217334744633740E-015 5.40408145849897
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95582608001960 2.03513281363333 2.08611415069079
3.39587369272817 3.41976821369330 3.38905122720985
2.04118221756376 4.74453683837379 4.74895265642480
3.34033924427387 0.653217359290676 0.707954660619379
4.72742241407805 2.08565395070966 4.72832583098126
0.616771431131061 3.39879140125094 0.699890612548515
4.71400234317187 4.75459174462502 2.01848279265212
0.698028723703616 0.655455411300913 3.34865742251023
7.40444552100323 2.11723684953923 2.02974349647381
8.82306508251912 3.36888098316977 3.42746674404833
7.42110753668460 4.77622306633365 4.81392255473104
8.79145782052954 0.739206665446820 0.671940627903774
10.1659418493195 1.99408048734026 4.78390347458323
6.06337273376895 3.36330476197234 0.718442525277611
10.1155099557834 4.75920205528155 2.08480638858809
6.11147918069546 0.695179415454882 3.35024981130025
==================================================
Total energy (eV)
--------------------------------------------------
-86.1266587128819
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.928226670309586 0.541629100751611 -0.719013598094324
-0.426814006849538 -0.218095909989168 -8.497189011460132E-002
-0.377256752247394 -0.325529788109658 2.700808315922662E-002
8.384332609119528E-002 1.06352944297182 -0.266589182877221
-6.539002936909893E-002 -0.999803360212152 8.592549831078471E-002
0.384301907040521 1.333086955521562E-002 -6.492905426870033E-002
0.344534856841430 -2.600305891193224E-002 0.327739911863625
-0.611278520609799 -0.242596987911171 0.886102280098165
0.905819285194342 -0.753614056391849 0.392027076211495
-0.538122801091228 0.323356963979389 0.397733817436283
0.192475203955422 -0.434621118727798 -0.635946372388276
-0.454654352031448 -0.364779632130506 0.895637113919980
0.394804447893271 0.353888541629509 -0.769136784580269
-0.296112392205231 0.875843244016611 -0.525632566253376
-7.430826520958242E-002 0.167407109470712 -0.344258692960078
-0.389687687698461 2.580402002233265E-002 0.397645905416425
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.2202898255128 31.8932020002067 33.1377218909444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.90012341531353 -10.7325728241389 5.04756342641799
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339761795369 2.230489386814526E-002 9.856180423009439E-003
9.585483216358003E-018 5.41083365365937 1.636400005934021E-002
-1.282519656421458E-018 -2.408089079626354E-019 5.40203472386000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94341858825369 2.03232589158743 2.10028822318224
3.39155870406942 3.42036622609788 3.38566910548110
2.04335387034112 4.73775575508942 4.74931602278279
3.33665483046783 0.656671487803677 0.707528046792250
4.72782918694916 2.10084576155355 4.71872616876338
0.615264666729579 3.40557202394363 0.703337760236745
4.70647775504425 4.75413873238755 2.02546176000333
0.703049049348903 0.656928856230653 3.34393070399070
7.40178678753019 2.12724263857833 2.02908065627963
8.81974205028120 3.37113826367017 3.43347518842485
7.42241488348783 4.77316317459427 4.81546670434398
8.77165662133489 0.743579842811215 0.677743584867779
10.1615350057470 1.98765913768741 4.77942421527041
6.06536733846000 3.36673853236654 0.716984415027492
10.1117540092500 4.76138893280032 2.07848681188717
6.11277836268771 0.699503722336270 3.35517456582932
==================================================
Total energy (eV)
--------------------------------------------------
-86.0856690077878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10851364304673 0.707992060385201 -0.982776548819946
-0.466427361140641 -0.234500290136902 -8.746707313225688E-002
-0.399282683382157 -0.222779421725459 3.302144237347539E-002
9.958855129601352E-002 1.11119317506153 -0.253937064934767
-6.509125496039399E-002 -1.14158329822021 0.211389093474806
0.333334608159959 -0.167306798860353 -0.134570584871587
0.447211509510055 4.840916139294563E-002 0.226936470124488
-0.816077852081280 -0.480902791062919 1.03687269461360
0.866157915060589 -0.808666837963806 0.489983279697297
-0.448940187638867 0.333968712362507 0.307290010013226
0.137621327633282 -0.371944094226908 -0.650361399818285
-0.251518867760640 -0.336807761101528 0.822357030782786
0.412558273458639 0.392494344917084 -0.632693299650505
-0.420907330613091 0.932321732457620 -0.488218613640636
-0.115531416885851 0.230517349686592 -0.225829439610916
-0.420827248049764 7.493003056124840E-003 0.327556370400121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
28.8204478377175 32.7349508076660 34.1390244521989
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.48080269537135 -11.6439462719575 3.92280983806048
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339076832431 2.535943480498035E-002 9.670108693642009E-003
1.176758932108066E-017 5.41006358849206 1.776518145627090E-002
-1.480287915663980E-018 4.052563106956706E-016 5.40012352360451
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93735409720841 2.03022342357094 2.11324303778324
3.39004003545730 3.41879308505061 3.38667261037453
2.04328486035724 4.72954675071930 4.75177910945894
3.33642221854632 0.662918970241994 0.701161455603638
4.72917224785299 2.11510904008173 4.70621717507474
0.613805244430097 3.41034011742983 0.703790156912415
4.70457514682583 4.75434980123960 2.03138559189889
0.713406294575942 0.658191872877383 3.34366543944447
7.40184789464052 2.13543448282154 2.02687342933126
8.81844972125707 3.36903259625205 3.44116413672199
7.42937090990807 4.77399664730001 4.81266520878124
8.75370604088310 0.746397794506638 0.684250497059082
10.1576448225921 1.98163899889681 4.76799536366544
6.06868527194192 3.37204774227621 0.717228272384276
10.1011228407332 4.76703032937726 2.07561300269102
6.11028474044300 0.699838126695609 3.35998729802186
==================================================
Total energy (eV)
--------------------------------------------------
-86.0491259144453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.24191311288290 0.861602731453706 -1.24121655239600
-0.524219367023892 -0.165156586153250 -0.174313754232069
-0.361823276401259 -0.130360972918371 4.197451229771611E-002
0.120181353767051 1.09878064267808 -0.179471892329983
-1.818145585546174E-003 -1.26798901272049 0.398437953304003
0.225634281089412 -0.309948109189127 -0.111940731138038
0.426002732023088 0.104393824656217 0.126322756917937
-1.05172713926537 -0.720454717095693 1.08003169221853
0.773404031076807 -0.867740582905164 0.614017361031177
-0.407045741101930 0.391117976354780 0.163814031236194
1.711739456399368E-002 -0.386468180869307 -0.610244258717042
-2.784833895580744E-002 -0.249951499621956 0.700145839504282
0.446610944761674 0.384958630055533 -0.385252693026278
-0.497284511717869 0.966288417532847 -0.521727115295480
-1.601815876791267E-002 0.231121211987391 -0.132824576587226
-0.362821133275084 5.993222658759670E-002 0.231759580862811
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2448090789944 33.4831910563945 34.9741519835544
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.06227161172101 -12.5058056869231 3.64055779988126
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8339692965631 2.855534534738065E-002 1.002271730420894E-002
1.037328590077474E-017 5.40958212922717 1.936091588307323E-002
-2.272392687691469E-018 4.051157130179225E-016 5.39827475298218
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.92905978456744 2.02640132523496 2.12286293897816
3.39050214242396 3.42161173074462 3.38709962410290
2.04336996731251 4.71889848219274 4.75205968367307
3.33414812063273 0.674088074519483 0.696100927118531
4.73619558498061 2.12234558061929 4.69821746353191
0.611059565396242 3.41310883693037 0.704424779064728
4.70330728390178 4.75588158279471 2.03341432254351
0.722270193904173 0.661014961465811 3.33860371635701
7.40606953866530 2.14234247216426 2.02369292430182
8.81917347692825 3.36384383500861 3.45062730858607
7.43900856325439 4.76774211374364 4.81546242133640
8.74071766716104 0.750285454643838 0.690978539425096
10.1551174340280 1.97235726723829 4.75807854182930
6.07618928727159 3.37846104439027 0.714534659472918
10.0904400540670 4.77264501244514 2.07979669175891
6.10805683953666 0.699456565603392 3.36623220122640
==================================================
Total energy (eV)
--------------------------------------------------
-85.9964091211721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.43867872512257 1.10919513221459 -1.46898567702165
-0.532948801727026 -0.227450968670151 -0.239068069800045
-0.339139095832021 3.715910146796748E-002 8.039828504587125E-002
0.136261277160308 0.995983062034952 -0.144073578185196
-3.122858049284184E-002 -1.27048743738729 0.498934685997138
0.111166601152345 -0.408564579850664 -8.387500117474145E-002
0.414780874751740 0.168260864744317 3.985556083891972E-002
-1.25886217405017 -1.01916676723817 1.22102186003991
0.635600646711956 -0.902761238589130 0.751694203322975
-0.378917148609226 0.440739304387205 3.503870042436952E-002
-7.506417969899172E-002 -0.284258848481378 -0.650156831139174
0.143534092679534 -0.250073151535242 0.598964713011511
0.505819933392011 0.408788238247078 -0.178780513749342
-0.607766395388370 0.938064028522992 -0.468217375106698
8.458968572505907E-002 0.211432607120577 -0.122208156830272
-0.246034860803352 5.367936677812568E-002 0.129062443541582
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.6075911693800 34.3634265235743 35.6279802137398
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.44988410460651 -13.3273434924987 1.61521850254645
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.588628969789952E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8322762107062 6.977310406885104E-002 1.500002900284374E-002
2.622830190608561E-017 5.41181141303539 3.188304349456213E-002
-8.596283047929528E-018 2.426605281033231E-015 5.38810175508903
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91816259179572 2.07479127106814 2.10398550987155
3.37575066471195 3.40268324179531 3.34637342882856
2.00506617746649 4.67438943325169 4.78962985062040
3.33790860841726 0.783782258182276 0.685284427220538
4.79322570577342 2.13683790023577 4.63497563521681
0.567162831380374 3.43079670136378 0.705779983455013
4.74537276638754 4.91932962577808 2.05036573987086
0.707260435703557 0.636607315895590 3.41118313682751
7.42872616172663 2.16898684560995 2.04995850631616
8.82634150277530 3.29101418675979 3.48647887101027
7.52599357664487 4.73252813923277 4.81670594753507
8.63938077376168 0.786931159237984 0.792714300404058
10.1034201899460 1.93333214827905 4.81611856014149
6.10289638393133 3.44734732782227 0.670887480969885
10.0019391551940 4.83025521783426 2.15295531077888
6.12718575346149 0.725744755570066 3.37333848229848
==================================================
Total energy (eV)
--------------------------------------------------
-85.7710020135526
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.483417112085328 0.238108128899369 -0.842076041072404
8.111586683386438E-002 0.811140587627264 -0.125045094430722
0.743416221671335 0.444444399823280 -2.086961615425507E-002
-6.364384795303749E-002 0.205894606726121 -0.527294134920119
-0.548110871689487 -0.696674286612185 0.962272595149230
-0.587903369323015 -0.467603514913307 0.430017235297017
-0.365123170524509 -1.28203415599462 -0.366213742521303
-0.829028650431039 -0.460307363732719 0.142900931946447
-0.933718219340170 -5.466693464125344E-003 0.658578405055293
1.102317433883921E-002 1.02384286006997 -0.131487948111986
-0.537942118803323 0.424566774983281 -0.808123478000739
1.02129000462239 -0.966889974386804 -0.409032858492660
0.896580689460054 0.515082825070240 0.243972809100997
-0.898929404054000 0.588827864143157 0.477644139217815
0.861835493557417 -0.220394292819976 -0.139919717956209
0.665553703506554 -0.152495828544340 0.454900766322824
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.2619812893936 32.2140654552445 36.9987397582392
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77073399357521 -5.68954989176876 2.05698344599972
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8380115880507 0.139090191711090 2.482706780730295E-002
2.892233184772002E-018 5.42451674200381 3.543599295710707E-002
-5.130370432827984E-017 7.688234422922369E-015 5.38591135293868
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.95930954735847 2.13873534488368 2.05330023196266
3.30575725223613 3.44558240356380 3.34410461496663
2.05625751008071 4.75410515855432 4.90215978542807
3.36909769344360 0.841446678620148 0.696875939554205
4.76928596434871 2.11347145663764 4.71528910521693
0.495010778760468 3.43913804687448 0.689599201290798
4.73233914082076 4.89461133485854 2.08273102711420
0.606466853737766 0.644014768593036 3.45184647889732
7.29408348994701 2.26327614891122 2.09019575627069
8.85541464113913 3.41658476822562 3.49663029415986
7.49343007034147 4.83937970597445 4.75808613716197
8.68331846451479 0.839224390559572 0.817288536010560
10.1141330623088 1.99840225030340 4.84711400852688
6.09841747933198 3.53858419544638 0.681250952833626
10.0255560739574 4.95583810170929 2.16298560521081
6.13749980828261 0.722800083898445 3.40206975873642
==================================================
Total energy (eV)
--------------------------------------------------
-85.8289270820312
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.06502103082660 -0.577095286005297 -7.447661761740355E-002
0.915672071118208 0.547255924902965 0.880667196578488
-0.486813790941267 3.543356758698195E-002 -1.02567793127721
5.484245980045295E-002 -0.253343625615103 0.338334480967629
-0.304439917930968 0.259199479902752 -0.227528680206461
0.535815828418264 -2.444055819535905E-003 0.567769750390790
-0.408746997816967 -0.452735251977112 -0.278501421834230
1.47009508487519 -0.120106995220928 -0.392031136935569
1.23782946619429 -0.689260700819691 0.574152526052185
-0.611144976804701 0.218627076732465 -0.420552243236212
0.439445766994695 1.212236260233673E-002 0.424620200537631
-0.701821230756884 -7.429804837219192E-002 -0.136945478878196
1.411541051525063E-002 1.10928268344029 5.582190470710287E-002
-1.18563989336324 0.472369798723188 -0.277474166922525
0.557292328465126 -0.951557188631022 -6.962257749877977E-003
-0.460966633024615 0.466438533015403 -1.121954823800766E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.2562044757747 26.2120287851579 33.3806655129229
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.51703413804467 -5.93414709027128 1.09075667218852
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.605743105038306E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8422310566060 0.159747985910460 3.178067908336716E-002
1.506897719996962E-016 5.43101088059874 3.571154725721439E-002
-1.965676208959408E-017 6.674649987180814E-015 5.38564005547911
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00052613972971 2.13257844795366 2.01689288116737
3.36219043431275 3.45693405285342 3.37373197863107
2.06459378451705 4.81559537031714 4.94143573947927
3.39988180547227 0.855651272170504 0.687495942299274
4.74363816256053 2.09672327158203 4.73166971824385
0.507903896477703 3.43448809469032 0.681851683875653
4.66456234442171 4.87200694135778 2.08857769576821
0.578176128054947 0.669818985634160 3.45543553118339
7.27440635903640 2.31471036265577 2.11308455483631
8.88937376722095 3.49844911213577 3.48571165141326
7.48809294300751 4.90313164789771 4.73685146652810
8.71240326478314 0.893616836344989 0.803852368368800
10.1133702022475 2.02821716449842 4.84230281625545
6.07693558042918 3.56656440987142 0.697494281650068
10.0445414985715 4.97043475299833 2.13470114010787
6.11361080064011 0.728204660195086 3.42114729457399
==================================================
Total energy (eV)
--------------------------------------------------
-85.5910554815771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19399711417650 -0.111764766612090 0.646945167532418
-0.376149992274396 0.205849444973603 0.848559038156630
-0.707329820523125 -0.474136572194030 -1.59596959795754
-0.322563193286601 -0.492297122187156 0.720185495101543
0.501680937721988 0.731495615719690 -0.319821543691573
0.777890042715610 2.938186414660033E-002 0.491657527600112
0.604594935806991 0.155395488327703 -0.210894103837692
1.98645613886145 -0.446312772469156 -0.802908628630457
1.54105938738155 -0.968112745513650 0.657374331726120
-1.07996776317808 -0.251132817704512 -0.188784337690052
0.596906230882065 -0.412440342244229 0.975773815808819
-1.29752187801407 -0.263074888276018 0.272139036447950
1.065135986527542E-002 1.68164415847544 -7.888759212476869E-002
-0.995757482920363 0.507190808176636 -0.697490853754084
0.653638346680147 -0.491865239639067 -4.021832292003454E-003
-0.699849070271047 0.599851381462536 -0.712486545946228
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.5158873258659 26.4244483932477 35.0647824376912
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.4931628768591 -13.0605776269328 -5.42656214531390
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8506388784126 0.211714995978202 4.967492613149550E-002
1.050308951249254E-016 5.43928245891688 2.948859555199912E-002
-2.441387192963769E-017 7.903355435483781E-015 5.39279299532101
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97883611876886 2.08846133187237 2.00103073217708
3.42228086818655 3.51193055013251 3.37898202981318
2.04619771035907 4.87150021291089 4.89164014185129
3.41541226552229 0.811290024396673 0.717550020375536
4.74678467837197 2.11556667037696 4.73141863668080
0.602886394674393 3.47094887935919 0.696448567482351
4.67999482232706 4.83070636143042 2.11567513334551
0.680818425102702 0.661942337878990 3.39136672107182
7.33657379032100 2.41812725028490 2.18478155953039
8.83690789814474 3.59136582497639 3.48477353167627
7.51933245272338 5.01358082636532 4.81421211048250
8.62141520432063 0.983960060320501 0.850515562550959
10.1232769326135 2.20312630872435 4.84000727742030
6.03055514086003 3.68167414870040 0.687183028554575
10.0920839904881 4.97931833675209 2.12446825047411
6.00635207007271 0.755855103134883 3.42854503192410
==================================================
Total energy (eV)
--------------------------------------------------
-85.7817539712394
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.799005878823609E-002 0.596878712013298 0.833467910484876
-1.73728211587632 -1.03350027697204 1.04576804585792
0.154539337908661 -0.623249517558255 -1.18936044853799
-0.200961704153689 -3.268205339830405E-002 0.305568601926872
-7.110508353182114E-002 0.937993662641010 0.541001183408392
1.005951589793951E-002 -0.344157364225570 -8.486407181238535E-002
0.369280229355111 1.24488487298724 -0.670378076591094
-0.221855156903904 0.253116389913824 0.131232262060297
-0.674741381219176 -1.04847416598160 -0.192833268391277
-7.323424440651378E-002 0.202454656494629 0.426456383910884
-0.669434596634696 -0.278658346583985 -0.128407286899744
1.08138691683921 3.093132214840333E-002 6.791174912029388E-002
0.210993064983263 -1.874345318014085E-002 -2.763755622537576E-002
0.468690744351702 -0.932341992792973 -0.454678660147410
5.340700998353404E-002 0.556022084722104 -7.405970885504902E-002
1.22261944374243 0.489657467978741 -0.529917689596685
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.9068064957204 21.2437586894176 30.6251416913970
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.7426948912544 -2.86272028800639 -9.20479563333932
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595023855025220E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8525264963470 0.243871998205394 5.668522763195286E-002
1.522077565181860E-016 5.44217271918555 2.679619883694329E-002
-4.509495510996509E-017 1.035955579808871E-014 5.39978915216069
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94290885967177 2.15252493719961 2.04262771598973
3.40786089735880 3.53798562112873 3.40239239180339
2.05319702154716 4.86098545518013 4.83451526573423
3.41469829012761 0.781391594391895 0.716369500461969
4.74732496912849 2.14944154392704 4.73474405737291
0.660949065151347 3.49032125238835 0.692723479880109
4.67125972308002 4.86112770710546 2.09316027228473
0.719772099786443 0.617039288403677 3.36070986030406
7.38255401917100 2.48170033246725 2.22819557452311
8.80996505378465 3.60380392260619 3.50244976193940
7.51853460569069 5.03656059896412 4.86356687479885
8.56510201098516 1.08981761434879 0.873548201529948
10.1247273899808 2.26379567090791 4.87059760895789
6.01530128242080 3.68346006025809 0.676542595864926
10.0972877379584 5.02232592520371 2.15460518580391
6.04348922077103 0.758047544977728 3.42184500400919
==================================================
Total energy (eV)
--------------------------------------------------
-85.5671789917085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.952179789091494 -0.349633331308888 0.417663756904329
-1.16840349694069 -0.978120375782210 0.542297156369985
0.414350653284829 -0.327217843637063 -0.414310746249357
-0.736550231684494 0.925134093633698 0.150742178653875
-1.986502001715225E-002 0.188239933307322 0.411435951177066
-0.927757843208670 -7.107308007850943E-002 -0.154444482486918
0.496947679486344 0.778920608485700 -0.167374339493688
-0.916079854462491 1.04445541532154 0.504008852323670
-1.99000608453734 -1.25010545500623 -0.614906232093798
0.912194238662008 1.01384345253808 0.914545810970607
-0.684345714581791 -0.169711690742308 -0.246041833549750
1.94443974671977 -0.746748269641411 -0.171251210844372
0.515417949655046 -0.488497094715182 -0.190251093082746
0.657254568188397 -0.802654403352681 -4.534864676524399E-002
-0.280413694762614 0.412963920479232 -0.616411789965315
0.829485193494993 0.819975248174044 -0.320417547038024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1794025671020 18.9273921081005 29.6208783369866
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.9064268091542 -3.28255177846494 1.53581015417360
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8564621200941 0.275788442783140 5.958241225803453E-002
8.358766302685907E-017 5.44793350156411 1.507167753486941E-002
-3.091546415297823E-017 6.919939569624494E-015 5.42060838330457
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00353459692763 2.21033431094886 2.02849277873267
3.37278294304071 3.54356803824175 3.45293943071528
2.05829903048334 4.80667653960276 4.76906999454315
3.32352487489824 0.826984840349343 0.676636999595899
4.74930574356280 2.23953894333213 4.80690359897564
0.681679467248877 3.50293337323072 0.698758812140425
4.62994056778156 4.98054583078112 2.12819596393940
0.709334426428687 0.714924268379465 3.38484938516372
7.30492220906088 2.49783476182045 2.22787295561842
8.84579507044471 3.58147816105011 3.63848265795375
7.52299408103941 5.00690271489439 4.90808662211080
8.67294449570427 1.12605509855986 0.928324662519778
10.1421340569853 2.33134538096739 4.94099863895700
6.05880180572084 3.65351036816443 0.692625519619153
10.1188686667125 5.05002265554407 2.18233027236921
6.11968504388425 0.793067699378276 3.37843202780821
==================================================
Total energy (eV)
--------------------------------------------------
-85.7164433146716
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.172565341708549 -0.633229739344843 0.741266397971423
0.334312998020682 -0.663161971441847 -0.624699195688416
-0.587269919818355 0.960562894665116 0.361162365814991
0.238986432695850 0.302171177854094 5.894122167807776E-002
0.235491723446520 -1.11018001502339 -0.380479382705062
-0.910600235799083 0.353980646284469 -6.696323862862157E-002
0.550700955029381 -0.290287276204661 -0.740960092229131
-0.585725564589608 0.360073532815563 0.363586542707765
0.377525936558015 -1.04972673845357 0.249380861101420
-0.367214784350124 1.35990745565051 -1.22709114717715
-0.268115766623420 0.894054318816693 -5.725547331220668E-002
0.595474294024089 -1.06222739010829 -0.311898071147563
1.19263441600371 -1.21896790728588 0.187492687538690
-0.644736523016634 0.693609029444516 0.512034808571154
-0.213681642024087 0.296171297230683 4.033443695883318E-003
-0.120962414457793 0.807451460369980 0.931677232938600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.3376378650920 13.4636896358280 19.0640944852347
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.4519673281804 -9.15705523396778 4.91418946919883
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8859562458816 0.290716636104676 0.116822215262574
1.377777756009437E-015 5.45827427919591 -5.764587564005633E-003
1.324874416995558E-015 -2.903066112071055E-014 5.46521129931503
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03473911250921 2.16941667748468 2.12428133417838
3.53085042855572 3.56168960395580 3.37107937547118
2.09030991449435 4.69970938292523 4.83837819243240
3.30811978944696 0.856277988684732 0.749046233884831
4.80234864411735 2.15194526325753 4.87401713201630
0.691068783681357 3.53251924591936 0.833448574551629
4.72635146605986 5.04502947354500 2.12341953177493
0.731961230428902 0.690991291137403 3.53111965975722
7.45398947382437 2.23956748641525 2.33983785701260
8.79640762657278 3.58669184242717 3.57068239575628
7.59495824253993 5.01726239321323 5.02646800698927
8.87622414999499 1.02088362189311 1.00891848897849
10.2339842016561 2.35054989113867 5.03677079929581
6.03890314648988 3.67733569292534 0.806907539311672
10.2307032473218 5.04500428348131 2.34585679577457
6.10187310939087 0.840963976153651 3.60020936049030
==================================================
Total energy (eV)
--------------------------------------------------
-85.7323314892908
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.135256133211682 -9.028404398022249E-002 0.674135451988377
-0.603438042640526 -1.08307973206845 0.967744086299569
0.212177213863509 1.16284708899052 0.167955434748482
0.380388555240636 -0.587596888801916 -0.746544804861308
-0.875993388189927 1.20725289424450 0.528707435496889
-0.278825804223411 -0.719508657795228 -0.859476530148832
0.256494445346704 0.442956024979525 -0.118725124650573
5.490389258810326E-002 0.190832194904621 0.354412631706893
-1.21498042888628 0.624229526838286 -1.18802161756061
0.977724252347893 0.721558515737907 1.08421596814870
-0.666082512996822 6.499084968732606E-002 -0.160425447691305
0.321192080640777 -0.750929505377744 -0.717648475294175
4.075994252563963E-002 9.029719577857306E-002 4.394472722837435E-002
1.14109120651463 -0.901144707517417 8.692051091163891E-002
-0.587521846539305 0.552198045401266 -0.113481554299171
0.977461858060555 -0.923949459070066 -4.528553489755734E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.58633837897270 7.26443079870075 4.32098409876503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.7901784247544 10.1621930241193 -21.4862978950723
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8928787367285 0.253364760684909 0.130157720020386
3.507740530570166E-015 5.47705054736356 1.521679966159421E-002
8.231684477128859E-016 -2.436672573832179E-014 5.49302754015560
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.98412130231057 2.12721978702509 2.23909436359719
3.55080759841770 3.53709679242644 3.43239842234791
2.15286616851666 4.74594538913201 4.92972799436595
3.38255515149292 0.798177499004105 0.750603490695213
4.72685300442979 2.18515207489489 4.92775558033012
0.792729269479014 3.47751199992625 0.849047394999932
4.80990562840762 5.02516057748429 2.16127971434303
0.772889043691700 0.680109130329084 3.66048595637345
7.40334147975635 2.26588687929492 2.36019935326465
8.84190289653941 3.68557924267188 3.75747070828780
7.49669599867415 5.01401518529957 5.07777861862118
8.83072121273400 0.955738104418901 0.881935557072689
10.2818426457932 2.29574200776991 5.02015342926586
6.07496224729049 3.55733046298817 0.755801725039646
10.1712270829284 5.04762707498903 2.36462699697774
6.12905795458311 0.743291910968040 3.65311685966801
==================================================
Total energy (eV)
--------------------------------------------------
-85.8220652282105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.23677833278173 -0.529019775196372 -1.047903453915783E-003
-0.970944370687164 -0.316794108345872 0.254985745915903
0.295247026976343 0.332396569651421 -1.691077962119448E-002
-0.431574850249464 0.264736396741885 0.682294352485659
0.331824516080217 -0.278984444872427 -0.338315939272501
-1.60873439587200 -2.187323850188979E-002 -0.282814305985233
7.617147486574574E-002 -0.505544716870999 -0.518971506330824
-0.610799441574534 -0.426566892982231 -0.991803535788340
0.490296973554590 0.215476022811663 -0.635553794927407
0.108185722713738 -0.664244368175472 -0.846097681353935
7.470982285052517E-002 -0.296361876478123 0.193728057901727
0.205863450073160 0.224866702344491 0.913873927651646
-0.182069899301372 0.562529945624183 0.988437490981281
0.404971831556180 0.130542909732288 1.24573544757564
0.687369945792499 0.430897411417494 -0.423401572917486
-0.108368655549756 0.876455251003710 -0.224085599561548
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.280081409380666 -1.43862479759394 -6.17926550196155
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.0540165461837 -12.0807218258138 -6.90271773522243
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8925036569758 0.235941560980525 0.119508313127314
4.481299927734770E-015 5.49775559539886 2.897068192669878E-002
3.117788154112645E-016 -1.545299544725960E-014 5.51256663948341
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.08574313120307 2.08938365969395 2.21189254684686
3.56824262532421 3.56975655783844 3.54804458458197
2.17669114561621 4.81788510850500 4.99704343944429
3.34301335009993 0.809311630091057 0.763675432043038
4.68825526371565 2.20598286313354 4.90630489786113
0.704041419075907 3.47891633729208 0.753966475569868
4.89168568722734 4.98034306534286 2.13254077710946
0.715159536056054 0.674359302749371 3.68521902940149
7.37394511121420 2.25255115112302 2.36099091939052
8.90965198123936 3.67234368120908 3.76994689096719
7.45439618863395 5.04026118434078 5.14686497726117
8.77032288200013 0.929886409960043 0.844698825683775
10.2623851056452 2.25602546737097 5.08741306482931
6.08828043469663 3.58489949789916 0.769342370173479
10.2073676153351 5.09608840157970 2.30745762102139
6.14944452106718 0.730424907033856 3.65250176811492
==================================================
Total energy (eV)
--------------------------------------------------
-85.5754059349163
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.650600624333098 0.746469489021059 0.643597684272398
-1.23179940851488 0.373370714828458 -1.34926530767118
-0.675662570527596 -0.215037449676334 -0.553230405156551
1.03226118728142 -3.809252000932298E-002 0.622583487144893
1.15884884816304 -1.01038068104796 0.668149936176780
0.130456418677057 -0.268467377507715 1.06461836643243
-1.06637248692951 0.224227549080851 0.335046443042291
0.441170324671716 -0.160396078177159 -1.38109834723477
1.06470619394377 0.504302109035110 -0.493294577244546
-0.652891145699047 -4.211767520213722E-002 -0.833433478773076
0.790587759795793 -0.940689161890185 -0.960523378291696
0.502490741889063 0.598352000891719 1.59769553436082
-0.469626875349952 0.484704819590554 0.146357819231800
0.185696993626547 -1.02388939224382 0.719746106364816
7.693415189217453E-002 -0.146460995059727 5.520010711617037E-002
-0.635413493413757 0.914327805496363 -0.282305344691806
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.44041864455398 -4.39205222598793 -10.3028176114804
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.3824776705155 -3.31024405056412 -6.39405699270714
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.595954607773155E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8942425394183 0.219315754906365 8.700300278714171E-002
4.840512317223370E-015 5.52243326585540 4.225673554912174E-002
2.084080824214738E-016 -4.509833491856491E-015 5.53458001617226
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.13430475995292 2.06906155817330 2.27900908463495
3.52377877870544 3.62760598789845 3.55243774016347
2.16933241977962 4.84136735465626 4.98016648561152
3.43546525743057 0.792392760252221 0.790924179772994
4.74886675042279 2.19461944067517 4.96176049974856
0.696037886752334 3.41239317338853 0.882720643088945
4.85601747522215 4.95313285129142 2.16951475764703
0.812324627307277 0.639636668101832 3.58135042120269
7.46637599230447 2.22479787516046 2.33533710473873
8.90802225159887 3.69641535325156 3.68212006625856
7.54019459154380 5.01089270414648 5.11721397772130
8.76879473000914 0.939717589923167 0.979211151002950
10.2630223660633 2.25404513370468 5.09067025860668
6.09525638968794 3.56213531651198 0.820794952266508
10.3154563685159 5.16109175155406 2.30786673340306
6.07125064859466 0.830930450327614 3.67932541181486
==================================================
Total energy (eV)
--------------------------------------------------
-85.9084419657354
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.105863342648444 0.823712996307076 -0.206546681014894
-0.381122909127423 -0.929017188754045 -0.214218144521168
-0.698926796137555 -0.250923265225757 0.849067273127406
-1.606033289775368E-002 -0.193616230007363 5.761522333566490E-002
-0.167148929136565 0.409494616801413 0.311114032954854
0.589572910455424 0.405496466400044 -0.272696818161361
-0.245916282072815 0.655285695250770 0.367025230003024
-0.488747526864562 0.712366128022667 0.664488751627023
-0.460536968856997 1.03487150306559 0.369462517952910
0.283601025844080 -0.199520808251451 -0.135475609476717
-0.429888839664956 -2.315627856713283E-002 -0.241520270481318
1.21096933332219 -0.439194714132020 -0.791365253254955
-0.332477477661664 -5.689330822036759E-002 -0.262612260369179
1.00858702963537 -0.412445425978133 0.133898723809783
-0.737824577093638 -0.915942088952826 -0.163858506732587
0.971863385397680 -0.620598320797267 -0.464153095941230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.00226260272399 -17.7152341027625 -18.5014921729181
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.4390714495411 4.51596999730338 -11.8405192310047
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9320299631605 -4.477140616962869E-002 0.219041013367278
4.816267117460558E-015 5.41876358677586 4.403991710459867E-002
5.152758852571032E-017 3.937231126168774E-014 5.47069781382824
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00261883260199 1.99960189868988 2.33735662928400
3.47861593926529 3.35086302047488 3.65065904889450
2.11412789879572 4.64707515099874 5.03892182646284
3.38658691204118 0.656106571461835 0.884842479688225
4.84139269907503 1.78914916345029 4.91967405622299
0.705181169741691 3.22569973879480 0.898079511277157
4.94394874662097 4.79132780842104 2.19623203665310
0.625252350733318 0.530045914495941 3.59905696801832
7.59470690803763 1.64011771835451 2.43658998058474
8.91650862188767 3.19219861764829 3.81318822344122
7.50583326196032 4.50914682435045 5.18443672366386
8.94889738764566 0.376740398662098 1.01461513862361
10.1900636255648 1.78516151810002 5.20759668955719
6.20042817818727 2.99899898882041 1.05927728293152
10.2489568920293 4.57825845261314 2.49627331994451
6.29600989398541 0.399540051557403 3.77520829934729
==================================================
Total energy (eV)
--------------------------------------------------
-85.5263723016176
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.712823495423858 -0.497736158377388 5.548076263377786E-002
0.727713181003646 6.315592483431313E-003 -0.554453966487967
-0.691871075625993 -0.244533256750734 7.104147137973452E-002
0.124023109876092 -6.517724007003377E-002 0.307997626407515
-0.328884761029460 1.18210015912855 0.574724901401792
-0.521006243059735 0.443101364395373 -0.435946607193034
-0.700499377820100 -1.79786834023605 0.489320184163909
0.842038626291409 0.202138836420086 0.409499178864490
0.770326704841614 1.67861442224338 -0.271522192011509
-0.568127313248962 -0.466703119812921 -0.223330213104875
0.649937729152844 -1.43707303238518 0.744919958614328
-0.897435387047466 4.867422165619353E-002 0.174804979487422
0.947254017540826 0.942536792598925 -0.136874358974132
-0.402451660780310 0.878252518859558 -0.425983644950763
0.603360512041762 -0.937430049885152 -0.400427362960622
-1.26727622381606 6.636159243078191E-002 -0.379526802692116
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.07719734704236 11.2318047106619 8.08206453572235
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.433950616509897 -13.8986927333980 -10.1940881035737
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9086783742349 -6.393801455871950E-002 0.348942952678539
4.711677228464285E-015 5.45807448425175 -5.235407646799514E-002
-1.493114761152688E-016 4.209787378662054E-014 5.49942671418750
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18121452380312 1.94720394052822 2.36840569834383
3.52984596132261 3.22043329120148 3.68839208563543
2.06850937457905 4.74116708563925 4.95621739862235
3.44008031743669 0.632438418074472 0.925006113621436
5.03899724210817 1.74073218654728 4.91587226460346
0.707680844432343 3.25540555950653 0.780499776716388
4.78210128209618 4.57918024941693 2.17869015486060
0.721740269223731 0.456332269653044 3.46696321232311
7.62548748241689 1.93204745717081 2.20529553496375
8.80911667430009 2.94787414602487 3.91200271310487
7.52481386481031 4.64733529850273 5.03616573865048
8.90377639601723 0.337535008677272 1.13667653975765
10.4452826619895 1.73175749599698 5.14722919174340
6.13182006161152 3.32676806733061 0.849192223631714
10.2515362199253 4.46097429538461 2.46541261031970
6.40601757872980 0.451367390984506 3.50627987570253
==================================================
Total energy (eV)
--------------------------------------------------
-85.1519878014949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.12954093585810 0.121606231822699 -1.37691970338049
0.436516318998968 0.698914048240326 0.710139904207603
0.388900598573849 -0.901346796347688 0.172082296355822
0.803441016614936 -0.426081784919465 -0.670547581486300
-1.06312881964015 0.701630774214708 0.688717268964374
1.11283285088009 -0.426816879058959 -0.144099332256041
-0.315972683388624 0.581704638025048 0.781215613539663
0.950926187257280 -0.427553168521154 -0.429555085706186
-0.529725463297656 0.243500722689717 -9.784585014165353E-002
1.09493046650200 1.48017240226036 -0.260632814895531
0.788748141680337 -0.761134759630061 0.175776378256420
1.00389421284536 0.732912758553595 -1.31611023422433
-1.77499523509135 0.212563814154886 1.59911031617724
0.507610072650969 -1.18347420909304 -0.406376075780807
-1.00072477031376 -0.488064404469854 0.771970299943961
-1.27347120041036 -0.158423363721767 -0.196964001961920
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.63233310511762 -2.18710386086584 -4.52177549010202
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.01017171349828 22.7079691490812 -19.6001930946485
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9742155721614 0.119589747937248 0.176933177682550
2.825543560348008E-014 5.58698695378960 -0.178929037577145
3.700291271152416E-014 -1.128081339571504E-012 5.35290887912076
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.19695807876668 1.63701778494607 1.94794805571042
3.56969572008359 3.11281612467170 3.33490009045444
2.05062250975753 4.43035638119182 4.63027838562050
3.57754335430535 0.245874934308167 0.606759043281527
5.00402647922014 1.70541716490579 4.59334649060867
0.834554958496636 3.06412618088234 0.618112235427757
4.87434972387196 4.56710885609779 1.98118527294757
0.819086918777234 0.192970538412398 3.33551525855115
7.62006005886962 1.86558332947019 2.13504631920100
9.16955310939088 3.14021735183989 3.47966893700086
7.73219359560270 4.60155457866851 4.58506422481824
8.98533585523029 0.458588742373730 0.743877597730980
10.4496955857413 1.74799758495646 4.87389157122105
6.40836226962525 3.34238472210592 0.820617235575262
10.3668362145725 4.55430723280012 2.03630167580417
6.32192769243579 0.354872245079738 3.25861455541813
==================================================
Total energy (eV)
--------------------------------------------------
-85.4189767364512
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.356204492004370 0.194970540429557 0.430824340172899
-0.445506122728943 -0.369985139815527 -0.217788291664630
1.27158429716271 0.269562710777094 -0.741473850110081
5.152052443334883E-002 0.509325193605230 0.102507282538482
-9.887898484027166E-003 0.694361289646787 1.49845833567372
-0.506297388089354 -0.662959713607565 0.508025552387251
-0.810380988426676 -7.921923505289630E-002 -0.450547847813225
-0.103141468699879 0.658275424781770 -4.681189809345196E-002
1.25217183933835 1.220349026045483E-002 -0.442722262811440
-0.600289028485569 -0.265367476738905 -0.373144678207026
-0.693917065111410 0.144371092328134 0.239252557812733
0.118754263041486 -0.355483947891464 1.03010011706084
0.527869345731568 0.130930194167121 -0.536709318067959
-0.494976087517156 -1.11010854763343 -1.85829606398459
-0.273185167085227 0.447833118068926 -0.418690491614862
0.358732954136391 -0.217418118434600 1.27756159883828
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.42099879815372 -17.2395992950879 15.6149795807393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.71212185033401 16.3377199330414 -16.9395920067686
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.9502272261107 -6.947834059541073E-002 -4.139249577942939E-002
2.903065256432662E-014 5.44529043961643 -1.216254355040257E-002
3.816983624669595E-014 -1.230480639781713E-012 5.49381845899749
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.12933507230707 1.61610270343865 1.84959458667303
3.48053768417276 2.85336371460969 3.38657675067017
2.24248398384406 4.38255881969748 4.81868400245293
3.68465467455764 0.300461812559374 0.699993905710270
4.95020138158955 1.66692705920672 4.68109654275662
0.796079077245871 2.89446523029082 0.540035284452012
4.99105997384311 4.16610682388073 2.14990979425142
0.891557521560894 0.333014432236710 3.37549491977662
7.66522361161939 1.36570744010498 1.77909055413019
9.09670911102729 2.87284117004425 3.33861860346846
7.78063661536048 4.16549504960487 4.66907526588281
9.30456410599389 5.704367015588514E-002 0.724938295854965
10.4140797083745 1.41732078281329 4.78884173857517
6.37481901010896 2.94660063225847 0.645808450703601
10.4774203764911 4.09743715774504 2.03181429925065
6.39088530603514 0.126070364365278 3.55187209280605
==================================================
Total energy (eV)
--------------------------------------------------
-85.1064177158821
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.841555771212585 -0.353384183381393 1.11378115458710
-0.469035881288935 0.754888063881570 -0.382075946649522
9.923513274682370E-002 -9.185222157866529E-002 -0.468871983392535
0.279358573194889 -0.988327111330014 -4.569795761647173E-002
0.553595816738219 -0.832731452825100 0.963722558516786
0.241722306853664 1.27665570181957 4.502536867952343E-002
-3.880748958214815E-002 1.10438331615329 -0.395204488070492
-0.108532500334109 -1.29994953375002 -6.693847691206430E-002
0.424810174903653 0.327707678950219 1.95187027326913
-0.834009690926168 -2.04687376678363 -0.306926152036796
0.521314053742699 0.742305403905763 1.72006674825847
-2.04922963966532 -0.474238248386582 -0.984154585908035
-4.492577779994966E-002 0.714160643026222 -1.35384963151258
-0.358878493518161 -0.212997436730139 -0.552331957143106
1.41535114913168 0.667838657523848 0.430999501055993
-0.474054717267526 0.713146804186889 -1.66918014513805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.290542959057889 4.81919418285699 -5.74496955294263
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.93863485965467 -12.6664717490137 -4.77929536404749
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.329530243225705E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0560009109071 2.091831872353346E-002 -0.213633338711923
4.535038771025890E-014 5.50955043729917 8.618371828913091E-002
2.720968344962995E-014 -1.384857448881829E-012 5.30885444887305
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.29638825175142 1.66253523345175 1.85869630211831
3.67772326786066 2.97881578629121 3.21031087046692
2.20644867033375 4.39296470603379 4.21287779419440
3.59130121578159 0.204425276578618 0.440211493549730
5.06136051962023 1.60692487397413 4.52281409122561
0.969613217841588 3.10064155890854 0.486155086388347
4.90305617752547 4.36638032294558 1.82863310389885
0.815707745038215 0.332883278069607 3.17796853740098
7.73260876709693 1.67022575948749 1.60079583175703
9.26752579611794 3.13690793347780 2.94107022698368
7.76709164347686 4.33031737354218 4.26045426794887
9.05340145649070 0.301019697814287 0.207877278992692
10.6240424587437 1.78199795278904 4.38063614905950
6.46389914229335 3.09503860617075 0.388401900953651
10.7098509553704 4.53198001356767 1.55708769666484
6.27359546065925 0.374523957009766 2.96017588365116
==================================================
Total energy (eV)
--------------------------------------------------
-85.3284314522787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.145999378066406 -0.217114802250560 -0.453943080588223
0.215054258484421 -0.559140415719075 -0.517772638899935
0.799491568699470 -2.106767119647057E-002 2.42624497064376
-0.814993067744499 0.200875564336254 -0.702645430269932
-0.255520806846160 0.243810190828049 9.047486690145848E-002
0.768596148746791 4.725966922002143E-002 0.213963583826619
1.27757176017264 -8.481733146795394E-002 -0.392930945855561
-0.212482130824332 1.17589429403181 -0.916913878825701
1.04831493204887 -4.189020471315406E-002 1.07396532589911
0.144294969021771 -0.831855692134294 -0.672453151367616
-0.113405777936778 1.43253042205338 -0.367359029115115
0.935928302649951 -3.842837061858704E-002 0.145352354242570
-1.40512911048019 -0.734321562289932 -0.557691679110996
-1.19470078159170 0.226728737226497 0.291844337001618
-1.75616116141570 6.093189002145076E-002 0.221235535708807
0.709165311072821 -0.859801731979736 0.118451217417660
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.47609854369890 3.30524418439141 29.8317048912675
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2258395984565 -11.0048680604997 12.1102121639901
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
10.8145801383372 -0.265210741177876 6.428684629983147E-002
-5.523520992216412E-014 5.51990948192572 4.739480417271117E-002
1.058367737286640E-013 2.945352683626700E-013 5.44783883377763
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.56902661940905 1.85583649602378 1.28358706161254
4.66090916396905 3.10094116380379 2.96285735712769
3.39946696414207 4.56463279373235 4.36752850280886
4.94323562411572 0.424219877369742 9.680986511725859E-002
6.29116513957201 1.85943937669127 4.19942193227076
1.87778160053147 3.29965062602970 0.134962837112605
6.07162580609160 4.55267756665453 1.64566240019802
2.19247685657109 0.620570093800211 2.86781762391059
8.78005085643854 1.97576730292025 1.64270439511412
10.2834796649927 3.33173819832142 2.98246329220518
8.99734420837392 4.69650203027099 4.49315146377057
10.3828132796084 0.595868326744844 0.241612678239466
0.806084232610695 1.98342131380880 4.16209907052093
7.47597464623239 3.30765646787535 0.266883289908667
0.804844596430712 4.84395652003453 1.53647843717451
7.61844399431204 0.430213503931534 2.96551347708079
==================================================
Total energy (eV)
--------------------------------------------------
-85.2367097117246
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.39743839311510 0.457240889863787 1.02764120029688
0.734896447592520 0.562947649165311 -0.418033334081837
0.188856940196496 0.754142505846916 -0.746272326562778
-0.155660290922051 -0.150744690248176 -0.290047759828492
-0.627175375756697 0.175196594014674 0.515815236592927
2.03970806420861 0.406195753590045 1.23342579374001
0.384710767178619 0.428792075270154 0.856970379509611
0.968412846244545 -0.609149425909099 -0.359439883779486
1.45338778244011 -0.507882030822335 -0.175795457472066
-0.933825670935510 -0.891356085462653 0.476353424912058
-0.253627107329373 -0.345398019046689 -0.455145478070350
-1.70112937950102 -0.543571759088830 1.28549458876147
-0.476819978129510 0.586664231945848 -1.76166486095565
8.152136315055174E-002 -0.157330634971940 -0.586892812963201
-4.746641845627125E-002 0.331801276326212 -1.979516852440963E-002
-0.261850608040336 -0.497625672030052 -0.581859730241521
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.38914639313340 -7.13613200801679 9.31644594844696
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.0001665859323 -2.33819115473168 -10.1013424121846
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
(Si)16 MD (nPT MLFF)
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
16
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 16
==================================================
CTIFOR
--------------------------------------------------
2.201554492168349E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
11.0465634364986 0.197637905640929 -0.265058946665049
-5.605860245549259E-014 5.50977753267528 -0.119280810780716
8.775935133721205E-014 3.418227675788509E-013 5.52385267779716
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.66654638716006 1.90948817810769 1.62375931388417
4.34044289279619 3.31375116171638 2.54536617671160
2.65481517266566 4.54969692459304 4.13444028927960
4.01782112287960 0.564200570756903 0.151298868892835
5.45652229291820 1.88976157281298 4.21167395734718
1.38192154358739 3.14949741171398 0.129990467036580
5.50440666055642 4.77048835937136 1.26902844773492
1.35192458598379 0.469632835043958 3.08694131054518
8.12379378240641 1.96633676107912 1.47516751762634
9.71239306519647 3.40147921367628 2.61831892123356
8.36835652614386 4.74532399983613 4.14363810283286
9.55919347755493 0.677240018265015 0.103718517152430
10.9454034453125 2.08267598715821 4.17948178498518
6.89143304728632 3.33792365421422 -8.338140338209107E-002
11.0117136202004 4.84472426451912 1.23883542604641
6.81524489576571 0.486518058958282 2.91053322907401
==================================================
Total energy (eV)
--------------------------------------------------
-85.3811002556256
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.596163570943793 -0.504509951854543 -0.233814966189728
-1.75312398792966 -0.674296341818974 2.19339864409081
1.91231741470110 -0.566492466377154 0.581411305517443
-0.601556172851463 -3.752969048276215E-002 -0.670268124277579
-0.317775865256650 0.469110589005073 -0.256732466561363
-0.306960283780895 1.25991588619273 0.283218832098756
0.826457350880696 1.885156648209741E-002 -0.534517301568599
-1.02590779326047 0.775060095213452 -0.695862978399716
0.150874224239840 0.269356253132529 5.511469628552291E-002
-0.596720905315701 1.767323302471180E-002 0.606017551910914
-0.571423684343019 -0.645586438846187 -0.806982519800789
0.333025785261661 0.472913998442101 -0.258965313241014
-0.157558492847260 -0.888024307633411 -0.559532215189831
0.108797011523656 3.256816869000076E-002 0.402704467821741
0.753669719281957 -0.331993736378528 -8.726709510466710E-003
0.652296328672456 0.332659379617072 -9.649850913336080E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9591991464925 -19.5742685949108 -26.6373490002717
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.84419108854218 6.14781157203025 25.2811149547546
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17380000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.17380000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 5.33260000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
2.08690000000000 2.08690000000000 1.33315000000000
0.000000000000000E+000 0.000000000000000E+000 2.66630000000000
2.08690000000000 2.08690000000000 3.99945000000000
1.28010446000000 1.28010446000000 0.000000000000000E+000
3.36700446000000 0.806795540000003 1.33315000000000
0.806795540000003 3.36700446000000 1.33315000000000
2.89369554000000 2.89369554000000 0.000000000000000E+000
1.28010446000000 1.28010446000000 2.66630000000000
3.36700446000000 0.806795540000003 3.99945000000000
0.806795540000003 3.36700446000000 3.99945000000000
2.89369554000000 2.89369554000000 2.66630000000000
==================================================
Total energy (eV)
--------------------------------------------------
-92.6510020532078
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.597563906893007E-006 7.068719002279367E-006 -5.419878094544889E-007
1.223600889442714E-006 -5.334677958946912E-007 -2.006062379085619E-006
-5.680132278538314E-006 -5.637555130927153E-006 7.467864227353180E-007
-3.283546479969372E-007 1.897511756454289E-006 1.721743638268559E-006
-0.173897226557978 -0.173904317251703 7.872177495109546E-005
-0.173897560588040 0.173901454873348 1.227994032996763E-005
0.173870603261678 -0.173876710784831 1.481218185516906E-005
0.173853801335775 0.173860641210525 -8.417914740963454E-005
-0.173860580133551 -0.173864913755176 8.615625798897862E-005
-0.173889425686540 0.173892318847909 -1.330243050408923E-005
0.173884508580312 -0.173894016252830 -1.349143791379554E-005
0.173968689585943 0.173969911298675 -7.825019783135953E-005
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.6225787663393 33.6224266503568 49.1747219704634
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.219053940243804E-004 1.927372824651721E-005 -1.785975648008887E-005
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17409399279107 2.214421834686825E-003 -6.075132112699248E-004
0.000000000000000E+000 4.17429832086161 4.635104900409922E-004
0.000000000000000E+000 0.000000000000000E+000 5.32985366300004
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16867365272895 3.831503952810890E-003 1.954074024191254E-003
2.08557365805463 2.09905235624336 1.33565986575450
5.305424743249815E-003 4.16407177216885 2.66359537269764
2.09062352446713 2.09666847791431 3.99176352781682
1.27159880478505 1.29198946991742 5.29633911138061
3.37476509563671 0.812848591499876 1.33681400788210
0.806752283609929 3.38055604843703 1.32516681693776
2.88268492797839 2.89226614812216 5.32574292491452
1.28046403301151 1.28096250334178 2.67633294130833
3.38076480554151 0.813601675062846 3.99813398345950
0.813810364451807 3.37613923500989 3.99795065430086
2.88543333250155 2.89458660911847 2.66347585459441
==================================================
Total energy (eV)
--------------------------------------------------
-92.6012540945649
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.103515117912859E-002 0.227903300157485 -0.383437251751682
-0.252697019526488 -0.507601260615444 -0.382310173644756
-7.712321058518867E-002 0.410380179443072 0.312212834663417
-0.165708569354731 -0.329873898261221 0.145932233915636
-2.526979910138140E-002 -0.239367150349194 0.954916272015258
-0.379829378219942 0.211752124445436 -9.200824043454885E-002
0.294946690720198 -0.457356296426102 0.145824214342596
0.558580271283745 0.493213370781986 0.164894781227090
-9.001334413662199E-002 -5.893830496593302E-002 -0.541689287208366
-0.469908193897993 0.130541363646473 -0.142393820898417
4.272655915880919E-002 -0.314015930239582 -0.106397981191347
0.485051393997351 0.430971288899783 -7.404518594900189E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.3319593177962 40.8276250630487 55.6458169310654
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.61235256372108 -1.85638467768614 0.663911920828666
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17428692895497 4.448650198862357E-003 -1.017796399660503E-003
-4.836854037577006E-016 4.17494247591782 9.067568379656397E-004
-1.506726919608003E-019 5.212022739349265E-016 5.32699185461180
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15884394119835 9.340324775149797E-003 5.32416806790657
2.08443320337787 2.10765166970440 1.33996218906301
1.082956314866173E-002 4.14893016695618 2.65860573792960
2.09142660278636 2.10628303883378 3.98303131157560
1.26918844952246 1.30768842112388 5.26886154133748
3.38776266209725 0.816644880021241 1.34218587106694
0.814376617441743 3.39143787247726 1.31384535484442
2.87355547226224 2.89397008803789 5.32151065922285
1.28186780453287 1.28444517329003 2.68258184593255
3.38707809033037 0.824931434861224 4.00086073338606
0.816752505474324 3.37645096823469 3.99880981716562
2.87362243289395 2.89979716786895 2.66200354365449
==================================================
Total energy (eV)
--------------------------------------------------
-92.5007687535717
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.280023312107450 0.357259641877455 -0.423747784342020
-0.406174537991359 -0.850405949701205 -0.829741701472114
-0.128160713968174 0.851719728907426 0.569041521817754
-0.242333950944936 -0.595467048451301 0.456556956383801
-8.359351005841005E-002 -0.531850252349631 1.62814953725563
-0.634877573793062 0.316050619204912 -0.183473811406354
0.221358231349020 -0.599397622879265 0.339079955226808
0.905981740129782 0.752900512762124 0.254007011765366
-9.481738285214836E-002 -9.912169891028183E-002 -0.893083532598850
-0.519114389787926 -6.175413814978633E-002 -0.454121515276161
-0.157134686343910 -0.196356011105556 -0.316840940636304
0.858540158201160 0.649757890628219 -0.143662193186520
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5621700376099 47.1905680383199 64.0588574679534
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.84767993074921 -3.77639062919967 1.71715823352152
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17433897499805 6.910738683551782E-003 -1.220245293565742E-003
7.257259290467996E-016 4.17576179967795 1.669725741905655E-003
-1.355336259463791E-018 4.721036168159830E-016 5.32395271560700
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15696102117186 1.526594571886549E-002 5.31790848254712
2.08415992919908 2.11566038741584 1.34582976261891
1.532870933352904E-002 4.13501902884640 2.65504090286750
2.08859762210739 2.11339802025161 3.97706027011273
1.26265511949757 1.32030239023053 5.24587642422198
3.39947177294668 0.814727754004103 1.34334648356012
0.817167835642799 3.40229301304079 1.30293472935756
2.87165892025253 2.89267165360209 5.32268424039212
1.28265057616974 1.29101518201043 2.68975654029830
3.39336399038109 0.840977726583753 4.00093373768007
0.821212269311505 3.38134332138456 3.99855538179560
2.86269609665721 2.91101569685989 2.65957513723467
==================================================
Total energy (eV)
--------------------------------------------------
-92.3689915694140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.250907212474341 0.508732916679410 -0.526177385969592
-0.481558719064660 -1.10776841811541 -1.23328093291313
-0.250297039328476 1.29054267594829 0.709444705427523
-0.114826246326763 -0.712383232396306 0.735873650230764
-3.707969243951666E-002 -0.702682747436489 2.19615122301043
-0.929768877593073 0.558645107046437 -0.146745379523610
0.357486985227271 -0.836589371790414 0.571477803779366
1.05073815697740 0.944297912840519 0.170554230450557
-0.112300643741987 -0.166814991828152 -1.26482472253479
-0.551879442334428 -0.338151171878872 -0.646759981161740
-0.301424585157211 -0.157417096386822 -0.457298826276401
1.11972048122304 0.707196284798538 -0.103701444809071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.9780823152062 53.4050059522586 73.8401525336589
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.16146814281968 -4.62007664448087 2.47586528347343
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17491043792136 9.546502936108108E-003 -1.244243143692208E-003
1.451700340461311E-015 4.17651500788902 2.338126736438756E-003
-1.956533158794998E-018 4.805489966417078E-016 5.32072912460664
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15191804618420 1.924784969803195E-002 5.31184834610969
2.08628341347091 2.12126525700041 1.34899388266339
1.724975304318645E-002 4.12415974617306 2.64854020740601
2.08770659641653 2.12243141864171 3.97437175036459
1.25841910016484 1.32800997593538 5.22833968439187
3.40065234839449 0.812634443753169 1.34416623514553
0.818420285880894 3.41119057376811 1.29664416160618
2.87153979993083 2.89567657466491 1.262974590455788E-003
1.28106946987403 1.29811679871200 2.68582825990141
3.39488532853315 0.861699620628653 4.00469007632900
0.829010083107646 3.39071034358713 3.99648237501729
2.86105077951607 2.92501383774900 2.65593407310937
==================================================
Total energy (eV)
--------------------------------------------------
-92.2651197737277
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.296896042132829 0.694067470409408 -0.578164653986330
-0.578062517601307 -1.26125802516270 -1.47613635421944
-0.314558656182513 1.70165384826416 0.900866104907711
-9.030844978640487E-002 -0.867523206285975 0.735339223665240
-1.555382144734964E-002 -0.729568232843825 2.57477165546024
-1.02595959099345 0.733582725557340 -0.156668739673791
0.471931701477716 -1.00410421690975 0.610236703453813
1.12295189981572 1.05209357648668 0.141449673236137
-4.607715614113569E-002 -0.109938658480965 -1.29503871612239
-0.461041583318201 -0.682584476351124 -0.889662474787256
-0.490821395238166 -0.126875616669476 -0.546255311155491
1.13001112389534 0.589760713454151 -1.550293629976790E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.6761342420421 54.0376216130538 81.6907996855910
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.77268277855925 -5.10198317632240 1.93063516833721
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17538077628053 1.257715448839604E-002 -1.253575319458327E-003
1.451952313557299E-015 4.17724248542427 2.472016465786725E-003
-3.760559892273244E-018 5.205863907117643E-016 5.31751486563013
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14512211298083 2.207455368576362E-002 5.30535275958597
2.08966891183867 2.12130172106214 1.34529222786030
1.572628706662553E-002 4.11457326804261 2.64441808775687
2.08799354731326 2.12867136704393 3.96857030844570
1.25245247718723 1.33104069749877 5.21771430993749
3.40079081167605 0.812102335964763 1.34750409242744
0.822840493910034 3.41602354981316 1.28666713685640
2.87096708121859 2.89892040137967 5.000611044346709E-003
1.28392677766268 1.30555005116111 2.67589959193661
3.39476786198794 0.884249247701744 3.99408830697264
0.838710103992680 3.40002722386231 3.99274695656488
2.86032754331779 2.94160564140119 2.65186575271695
==================================================
Total energy (eV)
--------------------------------------------------
-92.2055177761613
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387121272728758 0.861133362151904 -0.583961608711763
-0.680972634395958 -1.26778427785600 -1.43166008908678
-0.213349133505769 1.95890994477062 0.814560829838784
-0.146825318255402 -0.963578454560395 0.723476933200769
0.114857781647606 -0.648833956660185 2.62418497635912
-1.05801710183893 0.845805076597733 -0.335852228979449
0.410829176931225 -1.02624649542664 0.740222630366417
1.19635288802355 1.10863425160372 -5.183916502759057E-002
-8.237485180895202E-002 -0.111036602123161 -1.19749732323004
-0.275224339582864 -1.08363148086110 -0.721127363952607
-0.735944037918564 -8.028139466827366E-002 -0.581638822535263
1.08094137623515 0.393298172201810 7.524041458292103E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
61.7041386807453 50.8639112279688 86.1223047033803
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.54346686881949 -5.57619897691411 0.542956303526858
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17577122257315 1.553895662051090E-002 -1.186872465735252E-003
9.680266261382650E-016 4.17799825384699 2.539257231922168E-003
-3.156964691138239E-018 4.841891455298670E-016 5.31449954832613
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14030830040536 2.613424688557666E-002 5.30130265171543
2.08727994992904 2.12572265863282 1.33990031368684
8.631117631930895E-003 4.11011243044981 2.64397171380752
2.09109028039201 2.13464323365643 3.96406458270416
1.24382779176324 1.33105237541545 5.21188730855227
3.39696240191947 0.810256798511847 1.35147968800570
0.826768250656990 3.41709148136865 1.28063957627142
2.87381998177449 2.90421530563687 7.029627446440134E-003
1.27839828630089 1.31308825211261 2.67163597080403
3.39834528078199 0.898656761349203 3.98128081326127
0.839578912847600 3.40460737360557 3.98933144043790
2.85848454883559 2.96156554681549 2.65179700053800
==================================================
Total energy (eV)
--------------------------------------------------
-92.1798358475953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.502346920736739 0.935125671729114 -0.581077260318043
-0.738007599075948 -1.31014219367205 -1.20780448724528
2.004905816480631E-002 2.08549363070504 0.681826010702969
-0.330463092793704 -1.06864711530525 0.694410604816834
0.386495952017498 -0.456728614502125 2.56679580762143
-1.07615766476445 0.981892012957519 -0.530304621559895
0.260508130916165 -0.918775327461177 0.833804743989307
1.10703090973159 1.01970500486790 -0.173526946920529
8.094137352941479E-002 -3.650204323841839E-002 -1.19436796725606
-0.332190505170275 -1.21087304468017 -0.464717001862804
-0.790707724564324 -6.912171372093535E-002 -0.542107229995142
0.908472105254840 3.321453249301031E-002 -7.722425516167883E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.3512641493168 45.8166223613978 87.9668719826167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.18069963166580 -6.49755875325955 0.446420759451717
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17662976534207 1.834361974870035E-002 -1.365533798491734E-003
2.663090542393323E-015 4.17838528203161 2.782775655999072E-003
-5.559891857163172E-018 5.927774768442275E-016 5.31149137690711
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13659044235409 2.839931807140936E-002 5.29490368471913
2.08546164873985 2.12932668143278 1.33325372873598
1.916477370359717E-003 4.10947978502786 2.64042239578436
2.09606142928234 2.13888397578105 3.96170742369320
1.23454338402111 1.31927895256412 5.21228299480138
3.39080484675999 0.811023485344387 1.35740873309671
0.832438676972054 3.41136311065112 1.27530221464372
2.88178192511705 2.91362726085182 3.895828319498318E-003
1.27562886934612 1.31318157170329 2.66818401134394
3.40166233896228 0.909098353970292 3.96584848861056
0.833038678991223 3.41224134670437 3.99151638119422
2.85331673750481 2.97925106088726 2.65090377808467
==================================================
Total energy (eV)
--------------------------------------------------
-92.1819795219917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.588675169860529 1.04187756169923 -0.459400539919647
-0.791509274981837 -1.37644689545716 -0.933224969953368
0.264218234788194 2.10003623364961 0.665879354350781
-0.625110760480572 -1.19100241487869 0.600059912459396
0.843907373061398 4.401291766247310E-002 2.34771735940324
-0.970236357918828 1.00438762380629 -0.856523208222495
-3.936880698305290E-002 -0.692201735400326 0.902154955122420
0.782150714905693 0.711274550999616 -0.148962396588038
0.218323035059942 0.130179334286499 -1.15607122816569
-0.444623643972881 -1.18947537073290 -0.150653628111949
-0.613157182093694 -0.335854462181767 -0.667664103915704
0.786565749741843 -0.263300470895174 -0.138850423985747
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.9605480650194 37.1787577767363 88.7606200818709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.76746028322656 -6.56309851744071 1.67419141510791
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17747839827734 2.100377141923851E-002 -1.893868313966504E-003
4.116554474888609E-015 4.17872060716176 3.699509444453960E-003
-6.157660317465333E-018 6.387280167866687E-016 5.30844504321677
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13229561925399 2.618304978952530E-002 5.28278013091022
2.08500066075428 2.13711962348972 1.32389019532567
4.17169222102905 4.13406787401139 2.63660375234303
2.10277737050188 2.14170515545131 3.95814593088139
1.22902161140377 1.30660820533586 5.22581680351318
3.37708413403422 0.814218735413917 1.35741023976815
0.831637862047381 3.40372338666999 1.27198108877117
2.88624336416701 2.92544370733262 5.855222380843332E-003
1.27565978219527 1.31644516508581 2.66282217084677
3.40238610712670 0.916412276202411 3.95075683563043
0.827099174901253 3.41686299329795 3.99035314113852
2.85118302090417 3.00096560919632 2.64419848163312
==================================================
Total energy (eV)
--------------------------------------------------
-92.2012513219570
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.689145242231186 1.24472378191839 -2.073293372002053E-002
-0.902090864055568 -1.54094611577704 -0.543502290961892
0.506222653846252 2.13316203766371 0.376639307558081
-0.931800956782061 -1.26413330326857 0.520291824720469
1.20839490900572 0.531839827804772 1.77261578898692
-0.679403280464183 0.951750192367560 -1.06367030626598
-0.286731714727563 -0.424190740107557 0.921552837908993
0.515353614699427 0.416887163591015 -0.405202106835681
0.269916849978333 0.224470670422963 -1.00217375836066
-0.476923641736747 -1.09791863975883 0.140185254564105
-0.468588915454176 -0.524815302887973 -0.714966935180107
0.558248847070460 -0.668539787330872 2.145813704301429E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
43.4005385431706 28.1984588257160 89.7947781870790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2596557785366 -6.77822788868286 2.40775372740185
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17851275275342 2.346235144175765E-002 -2.191370332138382E-003
2.663336923602855E-015 4.17923588897456 4.736696545411415E-003
-3.751320063037071E-018 9.112199360169005E-016 5.30558416579773
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.12901954525448 2.552219707835745E-002 5.27180990334158
2.07992139781638 2.14035653369267 1.31621285495177
4.16714059159768 4.14540200072878 2.64048986664963
2.10426323901543 2.14341511638440 3.95133636401920
1.22160375534878 1.30020727860526 5.24160958421672
3.36848453268344 0.816033723341635 1.35873856787156
0.832813277281478 3.40201069270741 1.27395855010355
2.89484562418880 2.93930240222108 5.010734413453314E-003
1.27476692478411 1.32188603291058 2.65725348341684
3.40356786723488 0.919765045725810 3.93950960126942
0.828305140129380 3.41922600224991 3.98678599219556
2.85490214447167 3.01138469045422 2.63471092983494
==================================================
Total energy (eV)
--------------------------------------------------
-92.2227452349707
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.814692124705268 1.29457476784007 0.494094575548621
-0.798193569309401 -1.46794594988925 -0.332118864800365
0.663921663390153 1.96659926399151 -8.669161465412141E-002
-0.974863116858152 -1.16544492472360 0.551764860681598
1.51611644256166 0.874389121265059 1.19082701132170
-0.548478309070638 0.977945315995368 -1.23859224300492
-0.439874427450754 -0.246716661260557 0.845133409582072
0.118258441257146 -2.843108892015982E-002 -0.583326187598118
0.260760833257538 0.200438840512825 -0.795334200458567
-0.541425684340506 -0.976524166472518 0.372600003019650
-0.444764028966005 -0.530600649657947 -0.664993247917863
0.374334247106555 -0.915696907444639 0.248241869332169
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
35.1413294217360 23.0895766237879 90.7938916019278
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.4179428955173 -6.81653471455544 3.20221168208896
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17927408690982 2.604047792258442E-002 -2.400784243946004E-003
2.663662165242533E-015 4.17974913916609 5.560532066796827E-003
-4.950666964150959E-018 9.456015125217358E-016 5.30294756232215
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13043085005244 4.20444414031955 5.27127255741182
2.07755260778111 2.14460549937007 1.31079422161218
4.15768137875975 4.16152486032724 2.64576932611920
2.10753986663137 2.14332179079855 3.94984147017179
1.21369086419522 1.29899703419306 5.26186748232267
3.35678901084403 0.814594287048497 1.36504955820844
0.836571256611459 3.39666449995263 1.27733744029333
2.90374699522741 2.94997136440204 5.30428614688424
1.27489502989399 1.33251279152271 2.65263885681364
3.39695678257757 0.924459077468892 3.92903907632253
0.820353209821381 3.42680658909406 3.98487570594784
2.85865797007886 3.01560361488677 2.63187883259087
==================================================
Total energy (eV)
--------------------------------------------------
-92.2229105916194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.833398120006241 1.37664896757788 0.885314223120308
-0.724579389750284 -1.37466187092346 -5.326949083103832E-002
0.887033022948926 1.67089330209265 -0.450634005596874
-1.11019548575046 -0.981471307382973 0.427882080801629
1.70015805522673 1.06747715018336 0.606612000933028
-0.393654104501930 1.01325250361492 -1.52906587038051
-0.695028462815201 9.203446135950026E-002 0.792698693988927
-0.235120727813753 -0.375542939966926 -0.575681782178964
0.122547669782382 5.421365441475609E-002 -0.547222232237436
-0.463990873234035 -0.925155050618763 0.726278007330937
-0.193633121975810 -0.649272882254457 -0.626850879155072
0.275333522644496 -0.984205137270399 0.342689416751700
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.7241422379052 23.9862227513540 94.2830609225425
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.9601752905108 -6.68478115300878 4.09041161973100
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.930419354060237E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18385933413630 4.810759970218179E-002 -4.220514880666494E-003
2.180169498377009E-015 4.18375019170317 7.598401020049210E-003
-1.092213411588797E-017 1.334616254383358E-015 5.28200355113986
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.117506171200037E-002 4.18123327146197 2.238376853200108E-002
2.06682717946289 2.14224630402374 1.31387770776681
4.16348609029235 0.108866994245543 2.68087971720766
2.10991003891803 2.18109520364409 3.97625780220195
1.32758809789146 1.28675831847994 5.25019116704518
3.34948019537173 0.856132891399527 1.23205004354494
0.754265094485244 3.35939846910247 1.40006069026224
2.89792109703800 2.92776800258037 5.24493773322120
1.31619721856764 1.35448521751770 2.69667701555794
3.34293811433386 0.866144443114404 3.93371950236316
0.848358930832484 3.44367058563818 3.98947431860798
2.90505464481558 2.96353610684724 2.64343160864715
==================================================
Total energy (eV)
--------------------------------------------------
-92.1255206021842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.193443214195295E-002 0.382402798063360 -0.482435648557575
0.374512856038841 -0.266721150209350 0.437217675343709
0.284279774196973 -0.343556114734738 -1.27226078712358
-0.373162133114492 -0.853579208388291 -0.988961319485467
-1.18823297396521 0.198893034275868 1.10987705450810
0.333909480164192 0.366922119491912 2.15158254768907
0.752978197784454 0.481531657009989 -1.43546371720459
0.793594247812246 1.16118753743368 1.40719128894889
-1.24134004980763 -1.07165517646377 -1.49139186630437
0.629751896342319 3.456349764133769E-002 0.833662619429156
-0.552273662577358 -0.390608105846060 -2.760422230575756E-004
0.264385996925487 0.294049448487671 -0.269955401787093
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.4030665503266 54.1574971549267 137.043453609239
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-38.3614697439618 17.1830248458488 -2.69948258366633
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18500943092575 6.697732866549207E-002 -1.186564239503909E-002
2.908497678764345E-015 4.18313701499519 1.817569917465461E-002
-2.525489249926716E-017 7.678140122849415E-016 5.27292867172454
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.245230232139291E-002 3.866352441873412E-003 3.313587423253615E-002
2.12791734442029 2.16062850538361 1.30029601704178
4.13212427530256 7.266686870909189E-002 2.63331633914825
2.10335497316399 2.12085234352647 3.92992560071890
1.34609600295294 1.28998497736960 5.25459158296696
3.42722116357489 0.959884753240869 1.32280589779956
0.834542604545617 3.34219732047140 1.33151383249777
2.92571890285421 2.95979467121277 5.26666064126439
1.35741369172726 1.21124574271313 2.62429111623316
3.36471081180891 0.830393006290772 3.96691001948752
0.824593033882227 3.37411304465725 3.92473475914863
2.89802595811773 2.98357275759401 2.65544217678510
==================================================
Total energy (eV)
--------------------------------------------------
-92.2605863698082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.118726302714482 8.989743770184533E-002 -1.36103580260421
-0.499667077497443 -0.837484443744427 0.405566420657503
1.45334127134867 -0.101133854213531 0.189532291167170
-0.228384198106058 -0.228127284017964 0.355292734864121
-0.729976676223066 -0.285028730883947 0.397836638484602
0.650290079892023 -1.47907942368533 -0.267020789648137
-0.968010316503958 0.820666130353347 8.220169785001227E-002
0.135755444017165 0.380391804888316 0.112260540472274
-0.221050870988952 1.30162147325622 -0.174150613471763
0.521078167185293 0.896453691326144 4.894805680866252E-002
-0.156903323124271 -0.267782014448631 0.998750918199658
0.157756848513600 -0.286062669784609 -0.785907728817339
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.2580924462667 6.53647805728746 137.954493726170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-55.8569956514742 -20.2860966069129 5.38717970271402
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18309998784765 8.966238373864788E-002 -2.182743629673017E-002
4.119026784773602E-015 4.17957192203376 2.356894360117429E-002
-3.008754295407644E-017 3.950304879071654E-016 5.28204641493962
==================================================
Atomic positions (ang.)
--------------------------------------------------
6.180656929274389E-002 3.614441668861820E-002 3.669288278770359E-002
2.09299211520079 2.20260014086034 1.30365827859179
2.779825529613440E-002 4.13107155439509 2.71572052861042
2.14134791426355 2.01006747151670 3.88808943226966
1.27877818206302 1.24850615077310 5.26647256789799
3.43483462491493 0.922452000530786 1.34688511858776
0.793475805039255 3.41011991095014 1.35261245015445
2.93207638921866 2.92966522851974 5.25459363791215
1.32478907066691 1.24422232269818 2.57286073568215
3.48390579905357 0.883611337584801 3.93774838589519
0.795240100622685 3.31852141022876 4.00163657853534
2.81429675330692 3.02225434401088 2.67175634433724
==================================================
Total energy (eV)
--------------------------------------------------
-91.9038082023480
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.997009870279971 -0.760640080583819 -0.451723606279277
0.397020775994177 -1.21104780195599 -0.727378170514162
-0.243762722003513 0.264185938678065 -1.30012843910444
-0.676237222664448 1.43292569082186 2.06465045562161
1.79478611645213 1.21346640831938 -0.118114385666328
-0.815701654282166 1.825720912382651E-002 -0.423713619970093
0.926339502568953 -1.89331657321348 7.645635364002647E-002
-0.689486840299746 0.187807369124438 0.370497667183563
0.331535926873228 0.510749147033350 1.10744063971933
-1.74946541476126 0.905264537481802 0.354374449884327
0.551328235359577 -0.301166233770396 -0.170562124496448
1.17078996165729 -0.359481975524796 -0.777679067975744
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
89.0777568095046 42.3585223173396 133.873065437075
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-81.9936543598739 -23.2567756689907 16.8148036102345
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17679134663755 0.105817173464699 -2.444514839646822E-002
9.196581418112669E-015 4.17266918926768 1.177865856894393E-002
-5.906045071803316E-017 -1.198736737656584E-017 5.30183049308363
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.637454566716428E-002 6.494016351265381E-003 3.475842717225603E-002
2.15258365122602 2.08455842377492 1.35198674025089
1.861696144958678E-002 4.07675707948017 2.68160050388142
2.09506549172176 2.06240563771323 3.97033995795606
1.37687512760682 1.25374964827822 -4.325357993657530E-003
3.34933142481109 0.904856496642762 1.36805545759448
0.820847531014105 3.33062881556043 1.40001884911333
2.89160644612994 2.94367500919486 5.28175323338746
1.31129022694262 1.25755036779623 2.69797991590499
3.41751118809800 0.970880267513574 4.01869792988611
0.763824464977236 3.27999085049677 3.98724731312911
2.80800521485636 2.98497687461909 2.67233362379806
==================================================
Total energy (eV)
--------------------------------------------------
-91.9942008203825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.134111128124776 -0.644076799561237 -0.481583111614113
-1.36454150631277 1.00504662709414 -0.631014298200023
-0.808056434792031 1.31263079335484 1.20945862662315
4.241567203787217E-002 1.32153688000757 0.763023588117866
-1.73373295987409 -0.941485785754289 1.23884443391620
2.24029728646763 -1.55594591138224 -0.327278657746936
-0.642835493413540 0.126524055088278 -1.68508639430002
0.238331684064736 0.941722579458994 1.13083644024291
-0.525951408487620 -0.781854383365921 -1.07903409096541
1.10138098328155 -2.00175278749294 -0.966517157365502
-2.162119223340443E-002 0.759652505438665 0.985880508539888
1.60707199322704 0.463487061315769 -0.156377650274329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
87.1557041018467 30.0953151037933 112.155023755865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.2387067023298 -3.92968107348296 16.4295229906856
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17704391461350 0.106347906173835 -1.781158815876284E-002
7.497516019473339E-015 4.16917235603530 -4.796982960867545E-003
-1.341225124305863E-016 1.137861833507247E-016 5.32733362337402
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.322285532557656E-002 4.14123361422661 4.357344721961139E-002
2.11461923990178 2.07163093759263 1.37953320036067
4.12616378085347 4.23273774591376 2.69580948879070
2.07787675254721 2.09159347622951 4.02856781731256
1.30969825831813 1.25984483626551 0.101788802722209
3.39225773924268 0.861007743727609 1.39586235197009
0.813800516144154 3.34056132636678 1.36005505938695
2.83078789046171 3.04800683659293 3.972074934120608E-002
1.27482603208858 1.26176945151480 2.72266707094504
3.40920510092241 0.895687555461831 4.02311065088971
0.755337154661340 3.28595219493993 4.08179065942405
2.88341156017009 2.95259975146521 2.70562929175334
==================================================
Total energy (eV)
--------------------------------------------------
-92.2767492206403
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.395930293478839 -0.299204595859610 0.665295129725070
-0.411378377663979 1.26702419834352 -3.093469479105632E-003
1.45709615017221 -0.857213393696330 4.710785598519322E-002
8.919895206784406E-002 0.675575103610876 0.919177217676567
-7.728256632886810E-002 -0.249899388104030 -1.37366898538741
-0.545635119822612 0.958073385210267 -0.767409054688929
-0.313847658858024 -0.278598390040433 1.07970499648423
0.313547002042763 -1.71299153594395 -4.123367783879189E-002
0.413114748092595 -8.868638250489763E-002 4.764003994318973E-002
-0.622728461436788 0.475965156272546 0.636771029976827
0.384991411741665 0.381096385364283 -1.23860716234954
-0.296021123752003 -0.266019323179459 3.087803745781570E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.4657053231936 16.1272405489092 68.4443543764911
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-95.1510270930867 9.47443476737203 16.7215589709888
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.897201488358092E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17515638268902 0.100556057722209 -8.788890585282918E-003
5.319386792090442E-015 4.16692467502509 -1.871817370105126E-002
-1.486453175132410E-016 1.324994956466889E-015 5.35613101779784
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.17383285348531 4.22069791930314 7.571382773215210E-002
2.09855635587027 2.21151641538403 1.40792482614069
4.978026773504265E-002 3.153132896151956E-002 2.74556812775880
2.03241148078738 2.05215001616938 4.07639746849776
1.24647869741355 1.29265066959795 8.738262481756878E-002
3.32751086700903 0.885430506937794 1.39133783173499
0.790678815284643 3.36148331583197 1.41778696905343
2.84174307413975 2.96152539707515 8.825372595552390E-002
1.28420222461497 1.26101562625084 2.72515925141208
3.34822925021666 0.855097320202607 4.13737394326726
0.873927417152308 3.36218858622157 4.03166838106219
2.90103610947044 2.97196092457394 2.77881271454348
==================================================
Total energy (eV)
--------------------------------------------------
-92.1885748117120
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.565219798622965 0.666775083497066 -1.00870523149140
0.254658016441666 -1.68639052171172 0.379818738317054
-1.66599420481479 -0.276707286540512 0.885709521200001
1.24904715962657 0.805902491158023 0.574842346093810
-3.082444798482080E-002 2.118142921822447E-002 -0.103270393756729
0.695094575031990 -0.188150547590771 0.777364560988094
0.128911270646485 -0.186562698012464 -0.294792914494976
1.07085970096650 0.291300732074089 -0.809610272880304
7.731267713104192E-002 0.707231810630682 0.132878747385696
0.401626411830143 0.142653568004985 -1.05998254503707
-1.44939431785331 0.413376948769077 1.17235108031669
-0.163043246433702 -0.706166825826371 -0.648307907097384
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.8755444274825 22.9208274804972 27.1513083339088
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-78.6823704204439 5.95115183872916 0.990465947306562
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17589895429038 9.583185522070427E-002 -1.101587352817624E-002
4.847475229740557E-015 4.17604370862797 -3.004477674583286E-002
-1.848727280626152E-016 1.841031109547227E-015 5.38721020568976
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11915442525748 4.19734000718466 8.672603071445092E-002
2.08137393434554 2.17906243946638 1.41926030259863
2.311362566630597E-002 4.417940544726209E-002 2.83561773520856
2.09272548917992 2.05065323251771 4.14856034908790
1.18343082808388 1.26999440246594 6.998958621357824E-002
3.34304837662847 0.910759114923332 1.40916833674231
0.718380883237762 3.31094569927326 1.44905338864182
2.92135082659329 2.92397435301865 6.277118821238301E-002
1.25554119941694 1.29831198367656 2.70077445835414
3.29412631929584 0.815304035882569 4.18084679338992
0.795046028377713 3.37540368778397 4.14508810190440
2.87578153720089 2.94493021537748 2.72704312723171
==================================================
Total energy (eV)
--------------------------------------------------
-92.0438230755290
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.667868051211663 0.855171673037264 0.421212423163757
-0.555699121378961 -1.19814099860664 -0.224169561472487
-0.647003606989741 -0.821567573506235 -1.20546681701216
-1.14910662426158 0.994205743774911 -1.13853431224220
1.49984283704251 0.917182646301508 0.124116663934782
-7.929851843922907E-002 -0.810396012485185 0.691651801265155
0.975334420558924 0.681750243815565 -0.398347033999147
-1.40773328782367 -0.412629555714561 -2.385887059552698E-003
-3.850482015033223E-002 -0.373794171838197 2.06110548745560
0.322475956918648 0.384661268323107 -1.28362732043292
0.376816877220751 -0.413080633347304 -0.617415917190174
4.442086706665575E-002 0.206021244417244 1.57251933205323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.66622821914640 9.41497903024721 -33.9169960547674
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.9717187241069 22.3127580796064 6.66666138565573
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17329586358953 7.983858056952146E-002 -1.791172120830565E-002
1.262730081083615E-014 4.18884798402106 -2.954308994342699E-002
-7.189501247192054E-017 1.745223798416061E-015 5.41807054272220
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11801914222064 4.15946660276685 0.133145911439612
1.95549790348932 2.08328958558767 1.41567056788793
4.11603013633080 4.21982592295070 2.82716021863795
2.03654532615098 2.10692235752269 4.10379549523290
1.14322120628534 1.30011410328119 0.111252108307237
3.30413416413349 0.809292313767146 1.49294045729751
0.803901687715092 3.33962681778363 1.46031195788974
2.82682751177891 2.90081492785164 7.416320478798590E-002
1.14528654207051 1.34794462211315 2.83555242266344
3.26252027182513 0.813325093653563 4.10645394206496
0.744472254739239 3.29705913167083 4.16099078439345
2.81757835641904 2.94237704640413 2.76597103082064
==================================================
Total energy (eV)
--------------------------------------------------
-92.1249048517911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.614530902799992 1.10243465280864 -1.22873525607504
1.65172284198428 -0.570050555721687 0.782939247397648
-0.320595252151119 0.102099257484808 -0.825473523144719
0.258777893444747 -0.410177071560962 0.839937735022428
0.482661494900661 -0.867636600558523 -0.437728743189036
-0.470174710341082 7.209248694478472E-002 -0.821090089021412
-1.31288638218975 1.18061634296408 0.124090383476489
0.239892189941035 -5.240585039514114E-002 8.043652269690836E-002
0.231218752011863 -1.50700353753894 -0.804052895654884
7.448095950327031E-002 -3.196867366318086E-002 1.75051536587271
-0.472980055263179 1.48403306420390 0.408788047225530
0.260948858331974 -0.490407995785489 0.127841927133392
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.4745389585793 -10.6010572489791 -69.2393405889744
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-72.1663812969515 21.6481149830040 15.9433425335399
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17109829732717 4.839925159855335E-002 -2.755103921795369E-002
1.998240502828396E-014 4.20581352784034 -3.128471430278106E-002
-8.512970079481740E-017 3.004415157366466E-016 5.43744663832463
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07325197169899 5.146758933144576E-002 0.148297558896033
1.98545367878015 1.98896172580297 1.47076345090778
4.10298253444733 4.16461040441569 2.81651463100844
2.05409203270160 2.13263078746770 4.19291513094178
1.21735377832502 1.26308162496591 0.135435255874684
3.23296372960197 0.714935878086669 1.52223553940506
0.777995954087892 3.41323847501599 1.46817457156669
2.87373168530946 2.92079497373162 0.121297461441754
1.16357380812150 1.25618662907234 2.81599244223619
3.32713830080614 0.878218317234978 4.22651175608645
0.684618710669119 3.33970441116783 4.26119080749064
2.83853523263291 2.92928910587676 2.80759744893122
==================================================
Total energy (eV)
--------------------------------------------------
-92.0991604378305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.538600182349926 -0.942859153057087 -0.100627674932079
0.598016500872532 1.92788566277218 0.199987675510484
0.239311788624773 0.376343246647637 0.393076944257318
-0.450202054509803 -0.128744013067357 0.282947381612909
-0.273382342296433 -3.072625836210274E-002 -0.424258269700040
-9.081325431846367E-002 1.72187492593792 -0.471258349022338
0.110930379909529 -1.02906642165302 0.394306469757950
-1.12151050609623 -0.838433956773306 -3.742604477750600E-002
0.659508137483854 0.584943564696306 1.08089301383278
-0.559090905978350 -0.608919289367326 -0.583844259778568
1.16462004315340 6.168055118007232E-002 -1.33122703939058
-0.808031231734528 -1.08832375659233 0.601467183784851
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1697099946158 -55.8290887023182 -108.424795980057
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-39.7216001068863 24.1056476734850 16.8091149540727
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18480784675331 -8.464665816265406E-003 -3.656103407149488E-002
2.144875428694954E-014 4.22200953151727 -3.107454503090604E-002
-1.933833464633052E-016 1.570553692602775E-015 5.43521561395728
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11093976397386 -8.580569523870450E-004 0.119696696441455
2.07541419234809 2.13482916260470 1.51537535990737
4.09227844099109 1.999473948393508E-002 2.88980601471767
1.95625091613361 2.12444133031386 4.18414698405881
1.20682796557644 1.24441256609820 0.166691295563982
3.35493335627152 0.783201072730340 1.51513802423253
0.709284715614560 3.38872892780167 1.50613611930902
2.85229277102743 2.90446893059210 0.149805816851397
1.20149329284218 1.26971229818344 2.88330861101193
3.27966289083859 0.782999993984146 4.19117351791350
0.720690187761858 3.38333729038329 4.18396313835075
2.81553256608131 2.93623292142401 2.86926255681483
==================================================
Total energy (eV)
--------------------------------------------------
-92.2535268486636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304598437347766 -0.439569903331014 1.03983398919808
-1.22375275366605 -0.703083765218169 -0.576005330873450
0.701992696887496 -0.800297352994158 -1.63368339891313
0.622319569051561 -0.497300806331096 1.39798448486386
0.647535029793321 0.962635117109816 -0.527933255606023
-1.60791692608138 1.27269385147722 -0.235965851544187
0.811298569976610 -0.465325275795467 5.592653455550507E-002
-0.557806813847965 -0.104432187089367 -0.838208855630076
0.411832330348288 0.402779660474049 -0.270058570111357
-0.123031370054517 0.583461468051615 0.871364109191100
2.186728545702632E-002 0.137982282979843 0.877197688639118
-3.218698850528807E-003 -0.331865950403577 -0.159322968092333
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.5698599829182 -79.4580292852498 -124.033223749437
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.23819921612755 22.8418114954548 22.1955677711822
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.816642989417493E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18626849552057 -4.371656417872576E-002 -3.799787716048805E-002
2.306940510742041E-014 4.21549104102774 -2.369363367314998E-002
-1.831253132455004E-016 1.124751594488558E-015 5.42414153622535
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13086149875482 4.15776721303704 0.128191292118513
2.05698228522281 2.19314656390430 1.47811367375779
4.15343932431830 0.112755695957497 2.82427301892080
1.89675879421717 2.12715963389206 4.25319199563028
1.22646689555369 1.29173285569099 0.268303341319291
3.32543623190526 0.886910921861810 1.47300392169996
0.725961591425493 3.45361526111296 1.56260309258394
2.85633361075178 2.91885237855930 6.606271605840353E-002
1.18443044583416 1.32613625506831 2.94439706079003
3.30642980715393 0.801221587312105 4.18983112214100
0.741401016169380 3.43775788138784 4.29333631889173
2.84193488619022 2.97000390013895 2.83359098684477
==================================================
Total energy (eV)
--------------------------------------------------
-91.8521022321743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.18376679163084 1.49848527516941 -0.272478978955122
0.627215489929277 -0.234859419796311 1.54054867525070
-2.05104451100665 -1.46233210522599 1.26571270432594
2.44406813572670 0.297440473613605 -0.499130047955782
-0.233240971549423 0.467849923883863 -1.62365713789662
2.235992818946813E-002 -0.754388857979600 0.283706906666732
0.491839908247333 -0.421225624762853 -0.870510980139894
-0.536442513614617 0.172747139488118 1.57813130700872
0.746987658344124 0.620714605142475 -1.17382510402228
-0.139459777640800 0.514095676784432 0.816515709501871
0.441601551316589 -0.302443739119979 -1.04982059597284
-0.614804296313952 -0.425371149534649 5.122672182671630E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.6441451822442 -53.6056261413945 -95.4633803484545
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.7424726587171 25.6206724087261 24.3234724844684
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18618693612829 -6.833451065390478E-002 -2.703832296201695E-002
1.787183299545955E-014 4.20196278953501 -2.309888743414890E-002
-3.788154181461289E-016 4.023663225191561E-015 5.40712800423942
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.217137345347000E-002 5.756455752828853E-002 0.296041659141726
2.02328812794972 2.10244342183191 1.51519330984023
4.05357847885251 -4.358066880478986E-002 2.94935826368839
2.04167965805520 2.11284590580822 4.22574055284833
1.25712789034331 1.29961328304779 0.120658190627873
3.29493075045057 0.751941724947099 1.59762179508896
0.738764537990853 3.37663938522664 1.58589903746998
2.77453720499640 3.02655465659025 0.180926250048905
1.19023829517429 1.23671912670677 2.91017958168094
3.26593643323147 0.870551834982795 4.22922572262604
0.726416498905567 3.43478048716191 4.22879834619307
2.82770856169028 2.87098803165308 2.93917487450055
==================================================
Total energy (eV)
--------------------------------------------------
-91.9308814690862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35218406745225 -0.340531100900788 -1.89125336849549
-9.204512516359273E-002 -7.155314941230269E-002 1.05449212760351
0.689265839906829 0.462911041980426 0.218440445967480
-0.680627676659794 -9.952942222910412E-002 -8.557530644329395E-002
-0.802820598052937 -0.115592523590377 2.23085773063018
2.508277727577291E-002 1.03436982588974 -1.19221882957621
-0.235060375579485 0.114579376183490 -0.476127583864293
0.472005261355606 -1.39013668063418 0.413860308218593
0.628652151242702 1.32099053042771 -0.731523581071473
1.39311939942393 -1.33094820221022 1.04028882640949
-0.188250956750730 -0.420989089903585 1.18761307635798
0.150941449347526 0.831968498608429 -1.77039659564814
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.8551694553940 -56.3632294401224 -65.5404367359963
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
51.1757146946006 -5.72704596909051 14.2553902983598
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17889020131940 -8.808390546081296E-002 -6.645471276799163E-003
2.516236147976358E-014 4.19712270519321 -3.013478341368839E-002
-2.907799510927598E-016 4.819566100294125E-015 5.41174754762921
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07699062090818 4.137378718379306E-003 0.258971532426660
2.02947113867596 1.95315687586398 1.56347870614967
4.15556325081478 4.08445669494563 2.95665955479275
2.00773403199379 2.10156126039693 4.24020639211028
1.16400732326543 1.23616542196490 0.281020435744719
3.26634905387970 0.719305095372915 1.56116578507775
0.784963496079112 3.37992233088244 1.53488395110501
2.82216285570401 2.83771479235293 0.204579195048128
1.22168837689198 1.27221236957355 2.89594542387385
3.41739508387947 0.793539179410543 4.36637603129931
0.771159916170938 3.42928088424420 4.26650420175372
2.77360724973930 2.95056565372884 2.88405344629511
==================================================
Total energy (eV)
--------------------------------------------------
-91.6917339116435
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.01734394635874 -3.09704057649850 0.786287986168120
0.322092110559475 2.65721131291864 -0.972132256407737
-0.380452309595877 -0.152602354863723 -1.77661724255786
0.274976331607810 0.473115432707003 1.43160532322317
1.45247497020929 1.10915336784101 -1.47068723262003
0.194190025645862 0.649390950041725 1.57718480992207
-1.27728581080506 0.309358517416392 0.860509173318416
0.147180597212037 0.120857463479053 -0.267457028829383
-0.215278145870189 -0.330509131975936 1.42716167739024
-2.52370280765543 0.903379053437072 -2.83458024359146
0.190993516493612 -1.29990087234625 0.387971080394916
0.805353082549087 -1.35251680745313 0.846120417572050
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1074878906446 -17.7536735641554 -42.9149935389524
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.0515893721937 5.65845672821926 12.2948925299405
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17549743599056 -8.055970805194701E-002 8.902541473523408E-003
1.637837655395942E-014 4.19020049089095 -3.831067398225046E-002
-3.306930194331220E-016 5.215240815646645E-015 5.42317504053654
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08323432970330 4.07857891234500 0.204023555294259
2.07900878057733 2.02983847533817 1.51099187379094
3.166877242155013E-002 4.14187025992262 2.88153385385182
1.97550999950401 2.12000231323148 4.29182252297686
1.17908405802283 1.28698744693459 0.310290250222425
3.33103786854408 0.788937289319301 1.69533700645434
0.669460955017168 3.32873774133061 1.62095651084870
2.86699042985174 2.80509261025859 0.191332860686227
1.19948128533485 1.29259857583344 3.05127376802427
3.31774236858267 0.770410473276354 4.23544642817979
0.765516443595143 3.29456712420219 4.34012737920762
2.85505867255334 2.89951505723191 2.91238366790219
==================================================
Total energy (eV)
--------------------------------------------------
-91.3810417020795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.886846965082438E-002 1.63528685283725 0.110830573040365
0.101946431471151 2.016398206318756E-002 4.00756158717850
-2.32379697025603 2.19070099890115 2.76683697436089
1.77491941651979 -1.72750335942273 -0.964004420587263
0.148390257739386 -1.09283029480941 -1.36092563067193
-0.325211168197212 -0.660902928385782 -2.54517709472173
2.31605074436982 -0.644786956993285 -2.46334523316653
-0.146459641091072 0.987966990613865 0.507675244077542
0.191456964732361 -0.983134206428976 -2.33082655566030
0.351189883196059 -1.11359188068737 2.38125511620341
-0.955673577258923 2.02801890582910 -0.318174860395843
-1.05273044701023 -0.639862773588449 0.200217813722361
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.1488090550437 -7.66049984205847 -57.5110685289823
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.0438027864373 49.2435121455920 -13.6376244908482
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19296706229975 -6.302423195526606E-002 1.541921323179821E-002
1.511382785244955E-014 4.17553921868926 -3.796442934646588E-002
-3.564981525483569E-016 4.452726134085759E-015 5.44251484704356
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.04340620361823 4.03789298123531 0.250952957932063
2.12851990061885 2.11249701546945 1.67373691468591
4.16190848539819 1.346545774152573E-002 3.05791157158473
2.04032304203446 2.07852581179987 4.31825386443074
1.24810829010042 1.21850896251200 0.173873195007475
3.39504520107188 0.805271248904328 1.58282674850252
0.750599399634815 3.35481620918001 1.52955451794096
2.79797904337084 2.85958933950366 0.223732532991171
1.24521634152799 1.24326435857527 2.87015678813182
3.21197936894230 0.719373759643092 4.33929070088099
0.753788370694869 3.40695188778854 4.26898639979115
2.90241849127751 2.84823862494561 2.99036949502515
==================================================
Total energy (eV)
--------------------------------------------------
-91.5515247713338
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.44889175539796 1.90118266194128 -0.499804622774065
-2.22371481949110 -1.53085929064022 -3.22056778885269
2.548647484236019E-002 -0.509083454482247 -2.43398834977068
-1.50048432313201 -1.28337481693222 0.710244896999172
-0.497395099036528 0.737300561160529 0.661378039675252
-1.24267814764869 1.001181655549583E-002 1.20360899977900
0.115071500002765 -0.419602859983781 1.39822223496752
1.05064161987907 0.469073627019022 0.427272222891099
0.337033377834354 0.945156667899527 1.89677588311981
1.57554431228500 0.302914742264558 -0.385092821328033
7.410423689882589E-002 -1.06180210400930 0.404795713654331
-0.166309067294011 0.440530964563178 -0.159559725807099
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.9993595015011 -0.460658460049198 -97.1640118308389
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.8610573501794 30.8446100347774 -7.32126054245860
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.762420609637910E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20458694783280 -4.006903643101265E-002 1.728165106532608E-002
1.940949286709712E-014 4.15722136666453 -4.366529280602784E-002
-2.303969462034830E-016 7.745345555685051E-015 5.44936127806065
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.13160719020584 1.008661746143382E-002 0.299949800139212
2.09280201645667 2.15616099319180 1.64500978889638
4.14169249894092 9.502276908221539E-002 3.04052119139191
1.93748988264142 2.02336372843662 4.36729870152964
1.15630209924898 1.25968142992437 0.180021347328617
3.28162371810777 0.792269401743808 1.63954976537060
0.778469332308941 3.36027193230561 1.64818278125276
2.83246808447880 2.84758879164356 0.234597006606868
1.17201032343753 1.37307599804537 2.90565375504981
3.25239994291691 0.794431254079060 4.36898291803195
0.785199667551692 3.41209220910569 4.29752817516636
2.83217947849573 2.89281542175384 2.98550133951904
==================================================
Total energy (eV)
--------------------------------------------------
-91.8864948936844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.155061851316542 -1.33694202666868 -0.126640233937050
-0.777677962629201 -8.025385757101750E-002 -0.586474137455629
-0.223957537554875 -2.21672943380944 -0.765570703409536
1.50292510204823 2.00894899542641 -1.64044005749687
0.147775300444507 0.564275644394248 1.89167963181802
0.224352561347742 5.673296444553542E-002 -0.172697263184776
-1.17807243913042 1.34386436796325 -1.39205594995815
0.458070842450984 0.533155691232543 0.296284787982259
-0.352395215735597 -1.34195392869263 1.50342179888323
0.506784069826262 -6.017113884843391E-002 -0.158349751791689
-1.09208838031172 0.225809924955394 0.619467861903769
0.952560626004911 0.301036868820978 0.536005292819926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.0991147990276 9.74393549468022 -105.303044061874
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.7824345347054 30.2126216068559 -12.5807270382915
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20213793601696 -9.701115854442379E-004 1.763937682338373E-002
-2.152390908235026E-014 4.13500457489284 -7.455057081362440E-002
-4.153122733811131E-016 5.550361214242934E-015 5.44665497136917
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07276855795009 2.321786387806483E-002 0.385518150413739
2.01427094330018 2.11785618290178 1.61667055230373
4.05684606887425 2.697031938958822E-002 3.01930389586378
2.07933848401961 2.10132399181775 4.33955384120331
1.20797183645197 1.44274537583324 0.273361301554643
3.26072672840929 0.918140220539374 1.66662732124965
0.703348235472606 3.35840636799374 1.53215148961283
2.85393032824947 2.92863545821515 0.211462438104328
1.13890988363541 1.37679139413668 2.97001734231307
3.21288685022902 0.821262599246623 4.36443673906162
0.713898289162187 3.43294414520070 4.35176626267929
2.81567028384045 2.91230920217050 2.97470600192264
==================================================
Total energy (eV)
--------------------------------------------------
-91.8259002688737
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.836177278502811 0.975542812005982 -3.17470238451896
-0.949150926312765 0.407037296477785 -0.196828983501771
1.40548085150952 0.687344530864637 1.58297923396786
-2.28168473876831 0.429566483404254 0.125440898519914
-1.32919308866580 -2.51396669553343 -0.197651169385311
0.980470174776100 -1.75967047494693 -0.192238061053646
-0.256488722313602 1.37621280792762 2.04216396474789
3.750317070059132E-002 0.391365180518223 1.30006403832726
0.120254882602554 -0.675994727575651 0.204106506678777
0.966072620616683 5.158490081860594E-002 0.160357601460089
0.187537070805972 8.121247108140559E-003 -0.975638516488465
0.272396345846033 0.622130841834594 -0.683318117441142
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.9721979889167 70.7205216305647 -101.655604352477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.11959515665882 44.5494854319710 0.741398121597253
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19974211600849 4.268772875523354E-002 5.252011181803967E-003
-1.641612013287892E-014 4.12275306435430 -0.137950265242759
3.907680015414249E-016 -3.141248650355970E-016 5.40919619876494
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11125627066161 0.222174363809909 0.371438354776025
2.12303143604540 2.22139598848286 1.62155918912975
4.13049944121557 0.150092405248376 3.05122979050658
1.96728103244668 2.14443824450311 4.38208779351200
1.20508336662500 1.34225122267477 0.327757215300468
3.28869855405250 0.992526975344843 1.65648374755277
0.719896638059833 3.49959136390468 1.55139791849272
2.84746580070982 3.02826142246170 0.321667776430572
1.09370861653360 1.52223572430599 2.93990817446322
3.34983139077202 1.03484802388130 4.36911996894726
0.717450012992863 3.44803626522562 4.27459033906333
2.83952930543051 2.97933698244125 3.04660517546100
==================================================
Total energy (eV)
--------------------------------------------------
-91.7579683627682
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.311493579417772 -1.25980015143553 -1.08024682538634
-2.43458530135591 0.489495285854588 1.67979969104055
-8.869192029429013E-003 0.223485760213484 0.141451021889600
0.187162258623256 1.28708076394062 -1.37363620375020
0.918606496856935 1.44073346917566 -0.544756860216209
5.959650086732613E-002 -0.633232209204306 0.811121213573096
0.546494225765206 -0.664166667477797 0.544353787961184
-0.421698876243383 8.307953223263927E-002 -1.47214124589044
1.25067499361373 -1.73130504533049 1.07905759383944
-0.781554617437924 -0.968496987047994 0.592467656017758
0.185867896824370 0.470852893166724 1.04221018305736
0.188467699599631 1.26224245913059 -1.42246758145313
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.216285758354470 82.9243235388253 -48.5593623846320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-46.7061885830466 84.2061379743490 -8.08287198479710
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16910586411666 -4.075888775445585E-002 -5.817201462533501E-002
1.115829741296948E-014 4.18863907512875 -3.838858305222118E-002
6.839377078331639E-016 7.498889422109850E-017 5.37732758248428
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.16476064164015 -3.609375090131187E-003 0.297131673928666
2.05839046347010 2.19515504391837 1.70535260322831
4.12648898522373 5.726154956258524E-002 2.97864778081778
2.05621378953372 2.08340289914220 4.37233222880326
1.31512134483547 1.36322198228935 0.341775695959424
3.40406652723935 0.870724447875947 1.64001569961526
0.761325636378690 3.43839487717138 1.66542450371326
2.87983079439425 3.00968137457314 0.368574599462241
1.24982745802687 1.27092448859334 3.04562647762126
3.25373402041996 0.843259159924804 4.40845003432329
0.675213896006670 3.49780264859799 4.38082214492183
2.81175285483788 3.00453487322256 3.08623008706481
==================================================
Total energy (eV)
--------------------------------------------------
-91.9159593200911
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.16713687409561 1.56413429361955 0.963207497143625
0.315367894851940 -0.357318928185198 -0.760650402982740
-0.564507600918482 -0.120582115965106 0.989988501817957
0.459803201839618 1.25473765001021 0.874310625324545
-1.59331310441042 -0.649009315168861 0.754234318564233
-1.14653358413403 0.882902896198245 0.918440053687558
0.654334069139162 -0.655698952152280 0.841046849704918
-1.10753062544602 -1.03574024648441 -0.518795285571658
0.635902095850614 1.65852966624557 -0.214447321503988
1.36000615106081 0.455983398354414 -1.20269713408709
2.36933078673325 -2.15437012901429 -1.16110710112014
-0.219596329580382 -0.846452907645107 -1.48355537008590
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3002934954642 19.4086131672924 -1.65438922450605
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0994222924579 25.8665037497380 30.3487063078482
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676626210215 -2.248837296831546E-002 -9.525524146217534E-002
1.100748759758038E-014 4.21983317241439 3.125440665487837E-002
5.313093280722636E-016 3.723431566136079E-015 5.39827138186729
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07412618254761 1.105526451050571E-002 0.241957887496256
2.04814587883329 2.12014171173940 1.77333498303911
4.12636887532635 3.035525604010502E-002 2.95541073776237
1.99642482929798 2.17004946978431 4.41885847985683
1.17482943698723 1.42932523481156 0.321071250059622
3.32034036370323 0.872738168477978 1.63572832779107
0.639326374879469 3.38826752392532 1.69682292038920
2.82766750485143 2.97298495737329 0.287535258759284
1.25948584357671 1.21943875545194 2.91578803663859
3.37113857666225 0.843077148753168 4.35322896343957
0.817079485403097 3.43908236609484 4.36072719877087
2.85823340257858 2.89464599670191 3.07700331307095
==================================================
Total energy (eV)
--------------------------------------------------
-91.6612943218006
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.506115654226933 3.552449933403599E-002 0.742581568390375
8.377964936287599E-002 0.575235759988982 -3.53210177146138
-0.654978630235516 -0.427203184300559 -0.477964569211098
0.723123761631968 -0.621797374458432 -0.396868653435423
0.450683631017991 -1.81670209902279 0.607619761541375
-0.765991381579858 -0.299934559477909 -0.161550217336369
2.12402544120224 -0.183113349024823 0.587671383564921
-1.323708539714844E-002 0.135492222928692 1.04014991537195
0.115353961075480 0.958466825316574 3.01030390143669
-1.50058719640717 0.428984451953655 -1.20100091787879
-0.701190380450777 0.416950090208772 0.478505898637946
-0.364092530584702 0.794009752812028 -0.691721246442016
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.2313489996793 -7.75104831239966 -19.6651473196095
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.0828398678428 -40.7748454228466 63.7260667375088
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.687845024478115E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12622704217666 -1.373960483859853E-002 -0.115940317418809
9.762556615952731E-015 4.24605939323853 6.601510035497740E-002
-1.650623905791244E-016 -6.035422409826799E-015 5.40747116112541
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.185648203627006E-002 4.23124900209550 0.390100299044128
2.07608277505961 2.07760464135414 1.63094669354744
2.598141686173201E-002 7.335514642767474E-002 2.99680796794822
2.02708163206370 2.10024561641029 4.34057791705773
1.17826122771837 1.21668626736569 0.348312806154995
3.31465031534806 0.762841670014149 1.52609772436799
0.781496858675189 3.31462748037623 1.76000411371586
2.68738233356285 2.96622735330659 0.315244797294284
1.29968549483573 1.20117842365832 3.09545395591482
3.26095434760764 0.826152987646567 4.37181352041546
0.701202251325910 3.40439694559174 4.46761320699658
2.79428412670793 2.93442186765005 3.00138830748931
==================================================
Total energy (eV)
--------------------------------------------------
-91.6140587250884
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00014710535442 -1.07837168887876 7.105713177681205E-002
-0.852060830497919 0.215698209845163 0.545503462285090
-1.04872429628712 -2.37497038645615 1.57899820992262
0.137333654227835 0.554273692430194 1.61227905821447
1.61708965742173 1.41183947634336 -4.348703602085355E-002
-0.264727143489175 0.775319157839774 1.92852888218016
-1.46275987301622 1.31513474079511 -0.312736643068031
1.95703477095140 -0.194818156436034 -0.518573278089698
-0.779902261004611 0.537130834624315 -1.94819762930394
0.690105869791206 -0.203286288147883 -1.44006550604348
0.418069028557950 -0.757033161129858 -1.40126280606738
0.591960212635863 -0.170208256805591 -6.654701031114349E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
86.5761268299877 -80.6533381917736 -55.5709335425308
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.0741000799704 -31.8762841581746 71.2725126738543
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12534983421649 -1.017865947005577E-002 -0.108746562809188
-3.702216031546092E-014 4.29156575527226 8.019459603080178E-002
-4.070197256828451E-015 -8.162431444150582E-015 5.40181008348704
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.06056373425742 4.22544529550455 0.325539541061287
1.92497295049891 2.15449573866443 1.64521790249985
3.99577119166283 4.22558051278616 3.00381131232262
1.97859775178575 2.09839869676883 4.35527449172547
1.31451753366723 1.27027784229748 0.270579143455831
3.25687720909544 0.778928447317581 1.60113219141431
0.684562408001340 3.42092872576083 1.66248331078451
2.92884350446927 2.90350067125153 0.352634914814813
1.12939357608761 1.30190208596179 3.00167347496934
3.32050641344757 0.790459797485296 4.23591883689036
0.775253524709969 3.37754185738156 4.38766961809857
2.85314487685889 2.85192336313899 2.97624090827849
==================================================
Total energy (eV)
--------------------------------------------------
-91.6490525436784
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.625084062852926 1.20763964688447 -1.94622348724008
1.41545863007123 -0.798073449825606 0.395413706020226
0.964608984534724 0.108782121752772 -0.537701599502532
1.14962287110049 0.159792619318956 -0.950793966101065
-1.94355318032264 -0.729479245093659 0.857703248763552
-0.104912358172710 -0.307703564961394 -0.391751006100381
2.48306929711209 -0.537381420876156 1.82549605342134
-2.39563874853730 -0.473425328575614 -1.52985397914338
1.09248789563045 -1.744700590798837E-002 -0.382170690112814
-0.895136663491216 -0.500071558874839 1.80183535066747
-0.281053164539420 1.12179631554231 0.441661334300114
-0.862717158398333 0.788867885751288 0.418498670737777
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.2951745893749 -107.271712390451 -60.7347146686777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.41558877130719 -52.3359739399871 74.6331456661509
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06258781186997 -8.857095104708687E-002 1.003705645301762E-002
-6.826143340160543E-014 4.25067052430441 -7.592115849714667E-002
-6.478287885656658E-015 -1.106216008186456E-015 5.40685178976040
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.02713225270843 4.08237434106608 0.192756378858020
1.99217914274047 1.96464759786611 1.59685587544100
4.02701111813414 3.96158181072412 2.91062450283417
2.00868898556246 1.91265228934308 4.31905970975992
1.14830066165970 1.21636848338408 0.248769010496788
3.16134953649725 0.433198626559484 1.59023531481257
0.808109097207315 3.26783205407951 1.55912544801440
2.84934864724107 2.68774788050648 0.231120577663179
1.10889618889428 1.18343054229876 2.92156150459122
3.18863460325741 0.511791213818799 4.31153115281326
0.855865348723572 3.34613585664909 4.25685743356324
2.89332630768789 2.59153351472588 2.94882119938554
==================================================
Total energy (eV)
--------------------------------------------------
-92.1174657445008
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.625430010077595 -1.93620406920814 -4.573086354208970E-002
-9.223768851331171E-002 -0.570825580283226 9.970107421873936E-002
0.559471695100016 0.168634030236699 -0.552015836252508
-0.250965552873702 0.245110528905789 -1.00714317058657
-0.273731546996627 -0.750714409825504 2.378937563444470E-002
-0.625730391136032 1.86290350517997 0.895086808007156
0.169663864232897 0.646188809099066 3.364051910577579E-002
0.277391246136478 -0.460211395885512 -0.268243462391766
0.674095894024637 -0.116602968451017 0.623233063671680
-0.585761901983212 0.621445710059917 4.210053826048862E-002
-0.242799598074053 -0.376419740229267 0.238907508225022
-0.234556039520399 0.682929189533997 -7.723385527731913E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.3226918740042 -5.13268734759017 -56.1360666863348
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
67.7224986156759 53.7277678787793 -11.9526536217068
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.06076707908138 -8.438840486814203E-002 2.210594637375147E-002
-6.756500575161658E-014 4.24496608634855 -8.213149537800120E-002
-6.446882323969615E-015 -9.267147188180317E-016 5.41446953721458
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98533623797156 3.98372167920509 0.214645335612109
1.96385843544943 1.95624323908597 1.63993010951056
5.292164833081228E-003 4.11114560038211 2.88008658404435
2.02873756600986 1.84889733083778 4.32334215226599
1.13156653158183 1.13062464312552 0.305424920994773
2.98455998437182 0.487886517762821 1.61797285599844
0.758709117193824 3.31701631781210 1.53867080122875
2.82278864391524 2.64991322836215 0.230003885400172
1.13691762180516 1.16265037688969 2.98407952924666
3.16871482994000 0.454790487817202 4.36097471887282
0.776230861185580 3.25785942120782 4.33871645722193
2.90210230061519 2.61317736133812 2.98076189247178
==================================================
Total energy (eV)
--------------------------------------------------
-91.7840793914274
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.133029759633369 0.106879478691474 0.162177795236235
0.419930532471876 -0.497467264560281 -1.28831174073799
-1.57719629254952 -1.06428959396853 1.04063429295322
-0.534358629909500 0.776912036236970 1.03947285049143
-0.510602192475539 0.465852748229546 -0.642822783481761
3.11326244955193 -0.434345500503047 0.757535485665861
0.581130779214027 -0.644431715034566 1.18531222161506
-0.183987116248345 -0.360083538300028 0.764439379508450
-0.377882242969600 0.185398746117784 3.529694470383245E-002
-0.634353248480765 1.47828915941301 -0.787664230205314
0.966934261980497 -0.139425987275118 -1.63510712225274
-1.13188719146875 0.142493992484747 -0.631962021539663
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.4789266033280 -8.77199960748999 -57.6417401627533
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.1634037858784 53.5587919107112 -5.40413630484991
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22521637141122 5.602885770295973E-002 1.119616098363201E-002
-8.101881864143560E-014 4.22598960378137 1.798013813286956E-002
-5.640795947700397E-015 -1.643749343790779E-014 5.46097556459145
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14941777105786 4.09003739626090 0.423651651799407
1.94819838598360 1.98800145153427 1.70621284938488
4.10323040983970 4.10924105101360 3.17573572654869
2.00738553391274 1.99055913367686 4.54779334678204
1.19560282504568 1.11670366557043 0.386508958955076
3.37664017101363 0.744100290764543 1.77023844351872
0.798604097100166 3.27841254833848 1.73134481124793
2.83815295455723 2.82465918287829 0.385284452836831
1.22532737982938 1.16290754844762 3.18788550724824
3.29488210858840 0.718259297961550 4.53763385213264
0.803519949240202 3.35620262890877 4.53163396983285
2.85995171317484 2.87611764242088 3.12099090269290
==================================================
Total energy (eV)
--------------------------------------------------
-91.9099901518907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.786098030285803 1.10291361051051 0.116053879534851
1.72382435019998 -0.418592595450269 2.29261499437166
8.476981387586052E-002 0.892253826530258 -0.256113183798462
0.707919538960685 -5.493088656802024E-002 -2.07579223009464
0.491792402880372 1.26002250480914 0.479509966238474
-0.461907790163613 -0.332047506696435 -0.140186140801275
-1.15571350045967 0.122256164853240 0.711061641315455
0.113236338785432 -0.390754817119245 0.541596819410263
-0.145972974591699 0.536024139001903 -1.21433243179391
0.598130667839751 -0.253979253062656 -0.304623943693453
-0.701269290966221 -1.36888183281902 -0.488954697157161
-0.446122661540747 -1.11756798695694 0.342448540293791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-125.858876463954 -119.988166166165 -172.172002363512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.7029323743492 -5.41556362398265 -6.43158827725046
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.608804342698468E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23556219382472 9.304865373161922E-002 -7.868713378096545E-004
-7.513568414467493E-014 4.21502903386247 4.072902217714407E-002
-5.696102013181340E-015 -1.699355828667846E-014 5.43716804374420
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.18614348575626 4.16629701374237 0.484307374025800
2.01381740850502 1.90306933728820 1.73007566525467
4.15075445460108 4.10811352195860 3.15266140564603
2.09845987214566 2.00040141103255 4.45164872346233
1.22095933447171 1.16096880518206 0.395717913447523
3.30636048168794 0.746775290597676 1.73040371292064
0.717993951177094 3.25081859044088 1.81299810116446
2.94239009566136 2.83918452610960 0.395678248710806
1.20000631338760 1.24721774356454 3.07987497143236
3.36964778766473 0.788730515832684 4.46528455763396
0.697919708984493 3.23578804444699 4.57646369607173
2.83326802582674 2.75114652250604 3.11231014052909
==================================================
Total energy (eV)
--------------------------------------------------
-91.8081544484803
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.702560978335130 -0.292892031422511 -1.48283688706216
0.757416075552082 2.07643401060833 0.137210282238347
-0.339461339731684 0.381697438544712 0.935550398468126
-0.729027609194090 0.310757314968733 0.867437123323169
0.252328550009734 -3.651316148690016E-002 -0.219784584108429
0.878162452653265 -1.05117384798557 0.652360587586907
0.500617235809620 0.311732195383194 -0.308859143871646
-2.03696345189317 -0.832612390515544 0.428224305497705
-0.836725680860857 -2.26045191109365 0.978047549009119
3.347028780250072E-002 -1.20151244384194 -6.265608929239556E-002
1.04548364654842 0.342267422438850 -1.58375019443837
1.18122095027885 2.23535545006155 -0.338353709091850
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-91.2469458310268 -74.0039166321494 -135.869668890368
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-67.4562579439819 -32.2633511145793 -10.9134230352705
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17974526279337 -4.268692055649208E-002 -5.218915108073972E-002
-8.662559607013325E-014 4.13392728346880 6.154383240403217E-003
-3.040384250319673E-015 -2.832865632779869E-014 5.33247534074213
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.15865102003976 3.72497295513859 0.291772163493734
2.05631406563606 1.63336773675782 1.71254093748373
4.06392759775779 3.68460387470770 3.01288350679707
2.06437264032896 1.68159929319096 4.35796214658742
1.24155054937207 0.816625843485861 0.356239216481658
3.29355052875570 0.431615498924962 1.68714495584213
0.765857885716844 3.02609129080382 1.69837079628209
2.79445329386878 2.52797430385821 0.314501004392028
1.24501714458359 0.817325439776285 3.01475779319380
3.26371461819990 0.330760866392304 4.29963914621132
0.649915776754163 2.79895162045580 4.29958779177378
2.77459378445746 2.35706021492185 2.98437856551495
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281048565565
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.630408426452947 -0.516149521352579 1.04935653022320
-2.00390877768014 -0.542555729517697 -1.84757402445779
1.08285001665175 0.246278810456179 -1.96138446058230
-1.87066320834452 -1.46271757711242 -0.337254276009383
0.204117326279161 0.997546589627540 -0.632534801717923
0.827027435808380 -1.08991082039888 -0.989112259297011
-0.395682575600526 -2.01342771186162 -0.207533930182944
0.195352140433022 -0.865923690400754 0.782699119594166
-1.22635359545904 -0.435842784326749 0.842528362461055
0.619427449803527 0.687276457474790 0.894264463184967
0.506917859892727 1.33265715304906 1.38386698982334
2.69360128286231 3.67359612292185 1.02488829941193
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.3304850983748 106.297712742477 105.939261969055
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.5796193421746 5.37835060999277 40.4488724803967
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10362650745393 -0.154276731018910 -1.222675027536744E-002
-5.410506563856237E-014 4.20376620614385 -4.707949384714265E-002
-2.666588434482491E-015 -2.888360805969201E-014 5.43395445245232
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98332350019735 3.65060744184003 0.251340035483131
1.87303776782239 1.68350859820634 1.64696287630843
4.05684013408508 3.63443615044314 2.98307606904602
2.01193726147310 1.63914063965176 4.46977643261410
1.23521987347034 0.847589168784955 0.300703996083143
3.21239843154239 0.267629033285291 1.72002995791165
0.737119778143507 2.95363822860916 1.60114176815884
2.77823823880988 2.37811978527443 0.334647852914227
1.21801809492018 0.863370792028151 3.03551938054900
3.24494846548131 0.236334884948601 4.40152606492471
0.752085940864197 2.96088183443997 4.43086506306551
2.78468353804156 2.44090484946950 3.01589157376729
==================================================
Total energy (eV)
--------------------------------------------------
-91.8240649652034
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.701822168177394 0.371861646126955 1.24548631220249
2.03926777802194 -0.815861853494637 2.08309284318082
-0.246174986653473 0.497944968957800 0.102495343947319
-9.890146273583307E-002 -0.202579770590267 -3.69147660086871
-2.11090202877317 -1.43751810848392 0.746747421952432
0.729545025042450 2.216796602406044E-002 -1.25318564629315
-0.563905670299333 0.762290324613775 0.860342112974098
1.24666492709250 1.03785466283400 -5.451962546295385E-002
-1.14452755173809 -0.663483483922196 0.520202239890722
-0.408895013421450 1.14636233869837 7.483991141801280E-002
-8.199308658541958E-002 -8.559431427298546E-002 -1.04287094211977
-6.099445874018114E-002 -0.640503333097966 0.413458021527881
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.001677938003 28.7126342856336 -63.9783601276127
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
125.133888213420 27.2384675504908 8.62241707046159
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12016623785652 -0.158509283981528 5.318740613759086E-003
-5.725421691488708E-014 4.22382841610086 -4.913600414030111E-002
-2.753950985259901E-015 -2.907452398491208E-014 5.45357650516045
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.00850622467063 3.72431813839364 0.291222741429787
1.87474992581598 1.74134426532285 1.69751571195473
4.05016716844187 3.71524911499146 3.01868412550699
2.00168711234644 1.61229134705463 4.41504583846387
1.18483336716816 0.820742000433621 0.362999599639566
3.28606777334583 0.221482842527876 1.63234414679513
0.724195021336458 2.99008553802698 1.71317735838993
2.83413103008895 2.42769155645817 0.324507283485101
1.11628345510038 0.861852712558168 3.07722479703536
3.20367875450547 0.286056211250821 4.42241582639146
0.770108101474802 3.04708873008925 4.39069820492220
2.77862995373827 2.39606928427190 3.01830243319801
==================================================
Total energy (eV)
--------------------------------------------------
-91.8590725124104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.956543187284542 -1.55124039166219 -0.777167510513092
1.09384839922504 -0.843186756381473 -0.419615425810605
-0.726833145016291 -1.39433345106538 -0.133431094616149
-0.181675074653333 0.752424580663554 0.348210929464184
0.434599833441351 1.34843571304459 -0.570156623076965
-1.87740133078733 1.92746663829313 2.46697917468589
0.275353880592565 -6.312254771990232E-002 -0.776209241113934
-1.18783471377168 -1.00240131444901 -0.432199501724701
1.22363031012055 0.975605791586716 -0.339280300487476
4.390321485097652E-002 0.137087415578717 -0.285183158576074
-0.552764562505697 -0.488382171729133 0.280201339118048
0.502291209177872 0.201355593227198 0.639071734535635
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.3741828864612 -6.29134483874861 -119.316586372025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.6287482223651 42.1674267655902 -11.7350126253308
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16695771793496 -0.141605670909247 5.459224697415183E-002
-6.325335545153779E-014 4.23687434523898 -0.104198568800123
-3.222570096027307E-015 -2.814123924367785E-014 5.48883068644189
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.09234538245769 3.75364392391851 0.334650229194207
1.99599522756540 1.62838322026578 1.82787432646545
4.16628844774946 3.65128603101076 3.08000993387070
2.06307238540781 1.59172824829794 4.53609166008479
1.18786898753064 0.869265049098191 0.433488687377911
3.24861300063057 0.198120952016735 1.81335516757980
0.855162061082280 3.06153456505158 1.71293236517656
2.82602548569745 2.42663592280209 0.400547676718902
1.13592116561520 0.880978675312638 3.09182002704725
3.19051092667808 0.348708413206024 4.55855631840824
0.762856838288874 3.05845792564882 4.43637365783686
2.92121920338706 2.37309919123276 3.17652727667224
==================================================
Total energy (eV)
--------------------------------------------------
-91.6828522049072
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.511217702934733 -1.08724871956028 0.462225354267157
1.01450371210478 0.907046595767115 -1.66122872225091
-1.25399474842245 0.159908619655117 5.517095805865663E-002
-0.629769716481379 1.49711775549848 0.210489516381381
-0.438168210205987 0.374877161683200 -0.620486123361753
-1.159048015948804E-002 1.07798956380842 0.311543380808353
-0.676236755444612 -0.960130268984432 1.535019647168607E-002
0.661716129406088 -8.324401296860830E-002 -7.747577251464488E-002
0.601899253703366 0.648867504617599 1.78340066516417
2.27604983342481 -2.31612804290216 -6.667491097518982E-002
-3.464614081585798E-003 -7.177032915492002E-002 0.299700987883440
-1.02313455461751 -0.150213377639290 -0.715205834726852
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-68.0217293699020 -71.3572352802312 -192.750040851772
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9950908213945 67.8673006444484 -42.3562127400164
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.531769163718624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17206059354032 -0.104960087443780 6.766733138313014E-002
-5.995521672081850E-014 4.22867924106405 -0.107069171005447
-3.014368699127394E-015 -3.087256996298570E-014 5.47180594041183
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07261889042156 3.67568850316030 0.360578591594416
2.03836299483918 1.66968772845091 1.69679736768971
4.09069972531857 3.70208399144043 3.09457443212306
2.02152263734570 1.59255941976559 4.49184045821018
1.17636341938970 0.890857960058935 0.329567220460420
3.35420063421276 0.363235597300098 1.85077579431744
0.741344518253692 2.97665191470600 1.64109314034189
2.92326517249397 2.38105678796456 0.304227301295585
1.07306754401226 0.820430971636852 3.07567202860319
3.28671827368448 0.218146351724047 4.59627516712928
0.730613131819362 2.96402563214780 4.42083923871656
2.83821773056170 2.44281058411338 3.08768618597836
==================================================
Total energy (eV)
--------------------------------------------------
-91.6338839071404
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.35301839620279 0.375152821887793 -9.183659193950322E-002
-0.782416553490577 -0.601130706419955 0.764429707821274
0.300530924953548 -0.817409872206267 0.382025140688139
-0.589438036034138 0.390815422057160 -1.70042410160686
0.339010450926052 -0.649786124077795 1.16217603949484
-1.73071116281549 -0.757342893995357 -1.52010276105836
0.463780761268506 -9.892993832503653E-002 0.358083727415401
-1.51807675568046 -0.193707106175757 1.43161367146963
3.51375897476622 2.01970962640567 0.816731279214822
-1.35295249956187 1.50772733321932 -1.21352909978454
0.950572725935141 -0.243130905392308 -0.304185259125821
-0.935200904068974 -0.939398453213952 -8.240262748820894E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.1403076758836 -76.0954945049940 -171.077037954689
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
89.0382638515786 59.9543823969688 -34.7508676549464
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30993991876630 -4.594470040621344E-002 2.047278460678488E-002
-6.658862093133129E-014 4.20513049089145 1.931234361444390E-002
-2.350381514473029E-015 -3.971992960983114E-014 5.38300078170845
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11875475015636 3.50915364612290 0.267424946023593
1.95063661120331 1.36731236739492 1.74171262441855
4.14224518096162 3.51382721407060 3.01836738694623
1.99504713962669 1.47213281386008 4.32921036481904
1.09190845288379 0.629115756325757 0.316182717823172
3.33737806233102 0.226735495057524 1.67371086611422
0.542742880421398 2.69343625929558 1.69261236607923
2.70838125898509 2.32372346010134 0.407747623241094
1.22304822229223 0.603031821887912 2.97929870994145
3.27922546382219 0.185530030359680 4.32706116977450
0.644536665845357 2.81251142400962 4.32957587645492
2.82994215705650 2.24971298413794 3.01292092578677
==================================================
Total energy (eV)
--------------------------------------------------
-91.6944898359948
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.748201206383726 0.801851666325118 2.83985191486651
1.26017086049392 1.73387606709210 -3.69904778772998
-1.07060484466790 0.742483811225238 -1.31510417279053
-7.153237226036570E-002 -0.231512930580116 2.16217977007435
1.06369296510828 0.476176106971974 -0.480136864064057
8.241311550825631E-002 -1.05077994599004 -0.166645726178712
1.00217421615437 0.272566362038255 -0.610638107339528
0.269148487043230 -0.553405901139288 -1.86548185721953
-1.67839572603727 -0.630886915398865 2.02532600022718
0.753227934497795 -0.599938627226399 0.327152870093777
0.133808346886028 -1.35712139370626 -5.079338979062155E-002
-0.999942153436565 0.391551785977989 0.836768024799501
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-161.540888484799 -100.710295860342 -81.2626071360291
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.1408159471114 -21.5749637597820 -32.2613610252099
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28283324787459 -5.086457922434186E-002 2.969495603024376E-002
-6.837438979687963E-014 4.19929521348211 9.977691856177532E-003
-2.496382351766278E-015 -3.970085076196933E-014 5.39797212844916
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.23273830814852 3.61525589006360 0.354151333397901
1.96232655853671 1.55386938731956 1.67530083395986
4.06219373494786 3.53455538043539 3.02964907573505
1.95154384526827 1.43007271689487 4.40648218884780
1.19331361325100 0.681831442508594 0.334095779735850
3.29444659143157 0.165977958421335 1.69628097052330
0.599073907182184 2.74036517248362 1.65906579973220
2.81142589751034 2.30192841039153 0.282794122790001
1.15256803749049 0.677675043861816 2.95631837115445
3.38302139965722 0.177410600164209 4.36632932653564
0.502125768237101 2.68880976342202 4.31927942537238
2.74390906687908 2.30401962126458 3.00621841132338
==================================================
Total energy (eV)
--------------------------------------------------
-91.7950595738907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.39845594336058 -1.11785529315972 -0.632276802243260
0.709037457646673 -0.421981899245742 0.115100993379082
0.225231775824168 2.325301525226234E-002 7.011466810377593E-003
1.11836762050105 1.25009061836128 -2.29644771700873
-0.368149950860629 -0.881537107956494 -0.145449392209818
0.282271462320904 0.427889184822157 -0.959714921966227
0.674793395315510 0.290552047986990 -0.443163505158479
-1.34675744977818 -0.398251058460036 0.942746418361045
0.102124665046523 -0.763220614380265 1.24644046358543
-1.53319689842571 1.21432942136256 0.552698382420824
2.52207093347361 0.219081793649702 1.02009220420841
1.060914409368402E-002 0.143543913158704 0.593270938980446
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-100.085919977340 -50.4603653031191 -114.908724919493
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.8301403105725 -8.95768861874668 -20.6867884502264
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22864665098292 3.370834956704526E-002 3.321226666739559E-002
-1.214331968071814E-013 4.13179662926630 6.245451440061645E-002
-3.730345692657182E-016 -3.649241031312032E-014 5.38307190466804
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95997885126531 3.58782323336714 8.940420152876637E-002
1.89694486293222 1.52974076822369 1.45734837346526
4.07204655226900 3.71095703691553 2.80965609589997
1.89559688670748 1.56167159806155 4.10419576987363
1.19106719726244 0.581965023895891 5.39998666001856
3.18780845754392 0.326879205868892 1.40200430508874
0.488815656163037 2.71551549596055 1.41912972924792
2.57166344244567 2.45134757981698 5.804813286486584E-002
1.17550180370294 0.745786340322222 2.75022086448863
3.20873963973808 0.422995943025043 4.05339150311184
0.473064786561401 2.77225742321146 4.15206143641194
2.71645305966817 2.48093011996691 2.70359122703455
==================================================
Total energy (eV)
--------------------------------------------------
-91.7388376521476
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.377008062189936 1.27162600937222 1.27863894025116
0.629176947953966 1.37105973200523 -2.56594710243971
-1.57816448716846 -0.867435486459127 -0.602600499878850
0.296452629714225 0.754013872615413 0.549331501116574
-1.18014997160821 1.47803822049893 0.690319311008689
1.26408176974924 0.566951522107816 -0.403750099615084
0.915701929022076 0.303406511382023 0.109395790618568
0.800366352594933 -0.382647269542589 0.303674000043590
-1.76038854802108 -1.23998620857234 0.380129595862426
1.44325017905715 -1.05632208459413 0.401054031063150
1.33902469781114 -0.901502412035446 -1.79107657394969
-1.80034564998396 -1.29552410869609 1.65134169014373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.616864902922664E-002 -3.48197150736877 -24.6023780508532
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.8893029441930 -32.7510592147192 -32.9833702723975
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15464461568204 -9.874553484841705E-002 0.215894591068500
-1.254822103122363E-013 4.26009163762818 -0.127822036473641
-4.707987702368681E-016 -2.237398450974208E-014 5.38810036475692
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82232103385011 3.57410534418706 0.113209721620244
1.69799069033077 1.53007972843816 1.44346870014708
3.82139056773249 3.53255797787152 2.76431815805903
1.79538276474854 1.56712033609014 4.19516619936465
0.954863334781631 0.735831903836524 3.552707093624505E-002
3.01934869420733 0.138646311987066 1.46741016922761
0.541995570015395 2.97941806474634 1.29342344939216
2.60277059796503 2.24222287929383 0.199482099987811
0.990036863815090 0.728770593790394 2.76301131097563
2.99973474783176 4.202962131689495E-002 4.29218635002665
0.450017246414099 2.80573207631713 4.03413743501109
2.59253043096928 2.25299344195827 2.83195547686068
==================================================
Total energy (eV)
--------------------------------------------------
-91.4565746422868
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.304822982240958 0.678989541778713 -0.472468175233693
0.534553171901859 -1.07140961855241 0.308466322419773
-0.560621075756994 2.03751574493978 2.15914456585529
-0.810656727637073 -1.50144996313531 -1.14818185911336
-0.845315599809717 -0.172493188256063 0.935629482492165
-0.441697576585504 0.300051450524183 2.08688439808343
0.827885593009286 -2.41366716543040 -4.145365563860332E-002
0.549923261065868 0.852796070335618 -1.34010811956959
-1.45829130879925 -0.604235809352848 0.514133654722839
-0.146870768237025 1.27079705151791 -1.66503154874418
1.38568810538478 -0.127120024397199 -0.510986372659811
0.664606937057326 0.757940193016970 -0.830012845152229
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.5212866914111 -25.1044083147185 -46.8837735080330
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
65.4484041255007 82.4493473414780 -154.523041157610
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.476281543451479E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14794185118212 -0.149707050243130 0.183795483277363
-1.007905344059102E-013 4.24037957351450 -0.113122543720301
2.000015557152676E-015 -1.987151774824009E-014 5.41583198478663
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72096744092124 3.64607228304771 8.411233281292388E-002
1.82389352091094 1.51595649485002 1.43970637907452
3.84360621061914 3.56038097389266 2.85134766327200
1.73763824525701 1.50750451588559 4.12770459976809
0.819375267320601 0.884642621510901 2.454297824326206E-002
2.86795860298943 0.137730724667472 1.51567259317248
0.539102183725377 2.94510581457231 1.33752191067405
2.62520746292785 2.27098554965244 8.216880884426365E-002
0.848404538358485 0.837714645833104 2.70761825643713
2.95904925642368 0.149963552731681 4.31202899097947
0.531262698319758 2.96945727214615 4.04294596069015
2.55415421998086 2.32676549128366 2.93147018085603
==================================================
Total energy (eV)
--------------------------------------------------
-91.4487829775530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.51993413607387 -1.32885603861213 1.09236964114338
-1.97454451477531 1.07514563797600 -0.674936961041103
0.636015731793684 -0.299358201701405 -0.278494112334875
-1.20794154066859 0.473112888101014 1.38663262302737
0.379621569624953 -0.997941726401065 0.800696825091468
1.15957991575747 -0.139642383092263 0.714872679937513
-1.10515426984143 0.621401476930323 0.234083744442258
-0.389156592365630 6.770902830202095E-002 0.635929052931428
0.114994111999134 -0.385650233870718 1.33565361396350
-0.796340175498857 0.777365035425790 -2.36631244906428
-0.563553677789736 0.328296051567691 0.129501633636805
1.22843430862232 -0.215769777290481 -3.00997004073656
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.5380127936704 -31.2710608172378 -81.2028517978170
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
105.146056050650 55.0613488576947 -109.233052786713
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20349367746933 -1.627698747735009E-002 3.161381991724703E-002
5.087512661254839E-014 4.19607343564454 1.856474805352713E-002
1.351066538884161E-014 -1.506964664764872E-014 5.43344740440401
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97513878585094 3.50681761293329 0.119913709786799
1.79506665577758 1.48747769656695 1.59142422474839
3.99268247391675 3.43656722529359 2.92093568671987
1.89635351351671 1.41683426619596 4.27908986067556
1.11790893539049 0.602691582518232 0.155843184582581
3.24397267975687 7.789900997216964E-002 1.47431674920232
0.590893588222298 2.64706957833739 1.41479409141034
2.64114036633731 2.36342487997837 0.194522625933364
1.07612960942454 0.616876327880090 2.86255694236041
3.25749761494863 0.190825223110468 4.19138613429791
0.504226116495038 2.57029059761177 4.22785790272425
2.60303791890286 2.32134826148865 2.82220931469709
==================================================
Total energy (eV)
--------------------------------------------------
-91.5527303391705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.169368954845686E-002 0.377911358764859 2.07165606064275
1.56121660426739 -1.44322034459249 -2.93787267178482
-0.327405218463627 1.29787709217644 -2.86436632468546
0.263732119152980 6.287452379563989E-002 -0.177453069213632
1.765030229863243E-002 -0.728044984663715 -0.414120842936814
-0.717578423624768 1.72881396753099 1.17166325755832
-1.09327296122404 0.894203465199387 1.89085441408778
-0.387338064058064 -1.94679176311841 -1.44196161361637
0.193294590052158 -1.11796948192246 0.838021109239949
-0.697222777022778 -0.142850117448293 0.282308954908274
0.225635310657442 1.50373253302427 -0.648048103955877
0.868478729325232 -0.493905317092333 2.23119029373950
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.79355947439486 -48.5530811361763 -118.378576124777
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.83967252842806 -7.03172451062167 -25.9219069754950
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17530348401946 -4.029068811805304E-002 2.138051251258971E-002
5.605416521741484E-014 4.21848126625847 3.742326991453841E-002
1.543756069377874E-014 8.316544946401660E-015 5.30966821850829
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90241020703908 3.53972043829936 5.24621306895510
1.70665564695839 1.50233108003587 1.14679847197390
3.65596557537487 3.60177557107505 2.48390828524645
1.70197957009315 1.51981168167167 3.74817867888033
0.854632258280548 0.706067611711944 5.13880256138085
2.99193561844823 0.233912395210992 1.10072984970096
0.401706264482636 2.76953069340980 1.21934954425703
2.42949457905681 2.26244506926607 5.19076196699512
0.925195858927378 0.688147240578295 2.44800439930972
2.92347000581552 0.175179426296989 3.78167236628117
0.336558406016212 2.74902640104740 3.81428882150861
2.53005954950249 2.27997803721923 2.40965683746272
==================================================
Total energy (eV)
--------------------------------------------------
-91.7472594530045
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.81313993152434 1.15171420288535 -2.71469728153678
-1.26786827037749 -1.44604018053925 -0.438354679280588
1.76468788478185 0.216141058554043 1.50505565936061
-0.593239868917604 -0.939615989636979 1.86817293390618
-8.926220726744311E-003 -0.862532565057798 -0.533189838127653
9.471345954871851E-002 -1.19742667932371 0.694530265736808
6.683335553630289E-002 0.469436766334063 -0.224494339421404
1.93185001241008 2.10745949635631 -2.10169037881549
-1.04582241568791 -0.673986576945182 0.168901242046567
0.452694471495572 -8.950732257971043E-002 0.341187385919185
0.765433482169691 0.488747717521391 -0.149607672628665
-0.345227687316663 0.762150909549466 1.59419787085689
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.1361431526411 11.7662433818874 100.168865021565
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
56.7535926546687 -38.3464487835520 -17.6551841069691
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23770591486959 -7.340797984561359E-002 -7.036788035136843E-002
4.096464426303403E-014 4.23587284138623 -2.867046551652762E-002
1.859861187642252E-014 -2.154140491082249E-014 5.39525171376212
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78387356662665 3.64652198038205 -2.479427584238968E-002
1.66566233172195 1.36636265482682 1.46882451976708
3.79417609515182 3.45010078948290 2.71577359410933
1.71571667340539 1.39011693900158 4.11282484406424
0.709786455686315 0.666359240496495 8.734730188764445E-002
2.94833051680971 0.127762983248615 1.37798874881147
0.368316065746035 2.79557764875644 1.35940060493736
2.44086746243431 2.16810254051484 9.359533616762615E-002
0.831527761262051 0.585868294141261 2.73801399141075
2.87974627237375 2.102613239419827E-002 4.10156372062869
0.282100856960397 2.79532258624848 4.17653105213104
2.43122916331100 2.24291927451078 2.74993990554818
==================================================
Total energy (eV)
--------------------------------------------------
-91.6333611379546
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.458048914182350 -2.96833061741200 2.01244023329373
-0.518024176923293 1.12180147489848 -2.76273680674474
-0.156005790411364 0.107096132959899 -1.40280283715903
-1.20870642053470 0.362498707015768 1.38231617444179
2.25717447935375 0.988967486286596 -0.609882850976305
-0.378719883567884 -0.521891448886521 0.948977072207311
-0.593824681075779 -0.247584082839933 1.75359496370038
0.269382955201695 0.350257594106339 -0.872731837192415
-0.161360534624682 0.600755316919910 1.68221126547914
-0.607382300056284 1.63392843000799 -0.957913839848893
1.16386402516287 -1.03335384608296 -1.57193338075737
0.391744095221727 -0.408189184734871 0.402122969111623
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.1301251010509 -41.0795751903441 -103.484643190182
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
62.5022619440279 15.4204959737779 45.4092403943571
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18705119138868 1.347403455383507E-002 -0.105408273614846
1.040115540855806E-013 4.25230906560577 -3.821477224459049E-002
1.392424168879544E-014 -2.507509587670057E-014 5.35750976730837
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.62970379091258 3.51587806625563 6.188989601186042E-002
1.52823688815516 1.33586029897144 1.34660220850916
3.54970452364213 3.66651767544470 2.67835820766902
1.51890526239166 1.47785436293595 3.97387382961212
0.545050540934232 0.608057236243601 8.251333310829111E-002
2.73354669007647 4.397107890443448E-002 1.38853035661221
0.191486820768175 2.68985739599716 1.44874936165010
2.43405498224987 2.07721883432587 5.065492540064111E-002
0.659341880951277 0.620523125995161 2.72796759687501
2.72006540936452 2.513703057761382E-002 4.11370730826265
0.285879028598225 2.78651135089672 4.06226302256767
2.33336532158908 2.20350546458308 2.61925535125666
==================================================
Total energy (eV)
--------------------------------------------------
-91.6481429236919
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.247817541825950E-002 -0.543342971798267 -2.02537030323225
-1.23625070710404 0.955632806770258 -0.488948896456852
1.56794150282704 -2.65939068821888 0.965417218178854
-0.463322379593205 -0.309723816881636 2.00240680405689
2.07072970111410 0.769518010635349 0.121576239900017
-0.800230813139189 0.456944205476565 -0.248717644869846
0.982922732335224 0.656011058460320 -3.808170906681657E-002
-1.49474141688216 0.988670640312430 -1.30440095430391
-8.016256080713932E-002 -0.128022405827933 0.239098036290965
-0.486564689927586 0.533679279426509 -1.22926893247595
-0.245293174305116 -0.495846000786046 0.549025463604829
0.206786195342321 -0.216555400031669 1.45758133722649
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.7123227511640 -51.5550792287878 -18.6520537353660
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.8164339219310 17.6046035714853 62.0756569267736
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.438376509028374E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16586456793988 -2.892900663177271E-002 3.015499823854656E-002
-8.514221917045000E-014 4.19319014547114 3.887936535004319E-002
3.345809834605337E-015 -1.970484951732207E-014 5.46278693626828
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.64381692329436 3.46231272862176 0.132975860904342
1.54891154649067 1.30640990154519 1.42288534858592
3.62272662445281 3.39040131793682 2.83831488518435
1.60464677970082 1.35086242132773 4.10064977100962
0.765498138943827 0.578369946322746 6.543707437675252E-002
2.85177458324782 3.255406860590043E-002 1.51374297720762
0.281304636496385 2.62653491095307 1.56226436236896
2.30632616460949 2.19226553802410 5.43484263295266
0.793249880960043 0.535141494347274 2.82125119666750
2.91851219528325 5.466080870076949E-002 4.09923989169967
0.319901581941932 2.69299672991814 4.14153531751973
2.32952610025919 2.15782861385292 2.70921870019072
==================================================
Total energy (eV)
--------------------------------------------------
-91.6523694281568
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.561960348741434 -0.863651091596863 -0.816571460964355
-0.129972226605088 0.748402519202354 0.187834259851464
0.980904147295479 2.895146768445457E-002 0.955681257970777
-0.764099323512401 0.166318348022027 0.138266823187419
-0.522512272658407 -1.06230315515113 -4.120339163717265E-002
-0.477170847830313 0.926617533295340 -2.60726648498148
0.146098983912142 -0.146874182197865 -3.34459338387352
1.58559511704463 0.213751516501554 2.11080412279377
-0.595155175279504 -0.471290938567398 -0.971349352274125
-1.78192879634743 1.23033174624850 1.77694960490548
-0.204795396236078 -1.12087499462622 0.948972621237920
1.20053861280099 0.348601874556189 1.65758038502287
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.6858341024837 3.364642799779616E-003 -134.773836825479
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.4260984443540 -15.4092728438885 -13.9726126734077
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15760813542037 1.547533779455513E-002 -7.712712267247862E-002
-2.073905602320982E-013 4.23773367195104 -5.346307213593993E-002
1.468594641826716E-015 -2.820346621461745E-014 5.38073983412802
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88202549158215 3.36640814935738 5.14741720897033
1.81347305965907 1.16461627177525 1.13376434020646
3.89347284136516 3.31254456390607 2.44484540601435
1.82547303937197 1.23045496100064 3.86718674433796
0.876414529735105 0.442098795504124 5.31502050468090
3.05724981352482 4.15340930245994 1.04828892110113
0.597894958964262 2.60850091459077 1.06889299519659
2.56610330268103 1.92294574610521 5.10956900515160
1.04460334449053 0.427986045912449 2.61620879119116
3.04282097253081 4.19099730370371 3.85773827180423
0.519774174386699 2.52208513603032 3.84647724806265
2.61891558352741 1.97440354225586 2.44027336199962
==================================================
Total energy (eV)
--------------------------------------------------
-91.5196730764346
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166485474860137 0.146438853070313 -1.44069502183285
-0.488178965055198 0.506998955495249 0.758421660079324
-0.285512511478748 0.752670997725707 -0.361062491501747
-1.44959856193574 -0.976318757664433 -1.17176616138509
0.779975180108014 -0.195460360457791 -1.86567021500949
-0.356916201440280 -0.731000046392385 1.87730564194437
-0.246136812716484 -1.31883386492410 2.70983686457158
2.38951514060866 3.11055715389522 2.62767080488774
-2.02292651792408 -1.34979440510310 -2.02997039650979
0.628244268344705 -1.81425164816000 -1.49603237792909
7.704524949932670E-002 0.238621413051107 0.169369655345920
1.14356916327314 1.62625407774020 0.221308390927371
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
49.6626624706147 12.6946566098001 4.15363209005200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.55132816763994 50.5768373747193 87.2047572944493
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24072953310783 2.001910355064912E-003 0.135784679872467
-9.753193601961748E-014 4.21289159643215 6.743436744904689E-002
2.324370945665385E-015 -1.277915712861466E-014 5.41143009374354
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.397457070217425 3.41320139264345 4.93142126186405
2.35271176752843 1.37204185010919 0.911469418437786
0.211442373554772 3.39189866402307 2.11636719996561
2.37268022913301 1.31201545490688 3.61800244958395
1.51929959196221 0.466435915422932 4.92555770911013
3.63334919762268 4.20002955191313 0.992284652304462
1.01792601410713 2.52094698655232 0.877822927320349
3.06760278550989 2.11353932361901 5.00152945075764
1.59871329295110 0.461224684776384 2.15668297090377
3.66362608402943 7.566513883341854E-003 3.62570918211266
1.00286143983365 2.55552261632925 3.54579506655990
3.09853308830155 2.18507946919036 2.24313430281668
==================================================
Total energy (eV)
--------------------------------------------------
-91.6912340197878
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.07590831459581 0.754419600543728 -1.52385648455560
0.111390612265130 -2.02440854771155 3.515487699515200E-002
-0.564874571201621 1.08575644711111 3.21869553739751
-2.385201612233100E-002 -0.939249180003654 -0.835687340632186
0.574288114898173 0.214107134506981 -0.127135763380106
1.06363208232696 0.249749158691049 -1.16251836140968
-0.232112300595547 0.538741110876888 -0.662948743463413
1.55659301307793 0.876845077424339 -0.657248855956710
-1.06096984267138 -0.330999211352514 0.960563450661380
0.344724242459265 0.185116442030293 -0.298100123209294
0.462699396490516 -0.263879194137354 0.178119155762927
0.836833173289022 -0.361652591302431 0.881267887315150
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.6074567170953 -51.3272650328609 -100.067522839644
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2009333191543 -45.8083043453482 -86.9772445828975
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17967565960358 -3.217589529398124E-002 3.407820010452692E-002
-1.598366576028084E-013 4.27589416685783 2.511616147140490E-002
3.110365730221788E-015 5.523870184686843E-016 5.36623562214020
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.155637969473778 3.67192444706717 4.99544782532188
2.35519697742618 1.60075316798541 1.01683518529803
0.247782797091684 3.66667961864511 2.32811691168515
2.25830489050481 1.47678613023209 3.57587613565544
1.46110600431246 0.678314991752726 4.92970503693467
3.45523107011795 7.207040909402693E-002 0.975986134525890
1.06505859525477 2.87986253027262 1.01287454121660
3.19166789629899 2.26753692121787 4.99649345968892
1.35919150161370 0.857684313938239 2.25425434061699
3.46421404722535 0.108429043962312 3.58263018362898
1.03794205285983 2.88034790534709 3.65866099956875
3.24928922693631 2.25525007409057 2.40122509860764
==================================================
Total energy (eV)
--------------------------------------------------
-91.7598349175814
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.661154693524710 0.180323560574171 -0.390870365248668
-0.579766047470289 -1.11399093896868 -2.05590328289508
-0.785897084934799 0.365270272973336 -0.417939792816266
0.319351962504487 0.172436604468765 2.94234692446611
-0.302645961980268 0.973166575219412 0.674873661158964
0.755521894979855 0.740984955393235 0.296362732963446
0.296516376416094 0.386213029954825 -0.804211343459935
-0.819442886878105 -0.310914279419621 0.380593183031644
0.603705201477638 -1.39761667167352 0.162627857539693
0.681315911365095 0.143114900639032 0.946653506177539
0.741043862190962 0.134237164127289 -8.534246313592047E-003
-1.56743125385623 -0.262716928843604 -1.73102060994189
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-101.995830109874 -91.2401142014238 -45.3150138656972
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.6858852768959 -11.2757995692149 -28.0332961100103
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17805419596922 -2.617520739798450E-002 2.527992480707166E-002
-1.602876606243616E-013 4.28279624542221 1.394762394628644E-002
3.062809227988738E-015 4.253310062775435E-016 5.38520944903028
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.197940229223682 3.68079513438324 4.99761575018488
2.19527274196848 1.63374469983382 0.857556530798948
0.189273061721287 3.71544855583515 2.31315170102974
2.35442927107009 1.43440810955468 3.63207657635778
1.51037363201703 0.833532064148826 4.93342269756604
3.50060614015626 0.108533164652526 0.936119225137083
1.12127028583469 2.98408881211963 0.932783610371801
3.15334041985016 2.29715624541599 4.98065112767105
1.31746332063388 0.827904874842767 2.30008939324857
3.49370164549920 9.742394588072908E-002 3.65668579501996
1.05969590053139 3.00343045444952 3.61992006123550
3.11626267942018 2.20409749861417 2.27482691171034
==================================================
Total energy (eV)
--------------------------------------------------
-91.6715731522754
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.190798155441148 -0.115181775367097 -0.538532230824278
1.24738864091093 -0.781243920988179 3.11588727363502
9.072540106972732E-002 -0.177575222762948 -0.850397600950051
-0.185754875043642 1.40806148006291 -2.02876106427864
-2.90760255135991 -1.86612793472522 0.831532887849614
0.220595016319227 0.337284650559616 9.540220845713764E-002
-0.924217891801941 -0.208321858261853 -0.138380149316884
0.985680675467372 0.459199021778673 -0.396867230317111
0.939317275439236 -0.255469100009926 -0.716051290113576
-0.558009597384725 0.986044959660314 1.904195804079315E-002
0.333590371831487 -1.17180758950135 0.657708368456834
0.942286866188484 1.39539110948409 -5.227753615130118E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.01755831208676 -20.4421284685623 -90.8288750691151
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.551519462483554 -9.19266118708409 -27.6559034128507
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.412869528442505E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17956989415825 -1.819431706400710E-002 7.999224940631447E-003
-1.593236700549105E-013 4.28015650125052 7.919431485955220E-003
3.071046208393798E-015 2.595931442302261E-015 5.39969751947886
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.156769124263147 3.71689490888632 4.98512542269049
2.19041942474272 1.60317661377420 0.864108583627129
0.148006106608777 3.67374380658239 2.29262360387828
2.33859319199555 1.50293579223617 3.53394012574451
1.33119490627438 0.699344573310702 4.96630835639394
3.49407357563667 0.167266494343928 0.959545731496820
1.06895227646758 2.98504113450598 0.892170985999086
3.19870896510717 2.24774981129113 4.99274512037779
1.40432327664619 0.802660236283797 2.29809244875076
3.45069051344281 9.809210502365863E-002 3.62964799032895
1.14536704404269 3.02681764923504 3.66042234927224
3.12367560240674 2.32422647629689 2.24035658752529
==================================================
Total energy (eV)
--------------------------------------------------
-91.6801278454245
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.309967070580844 -0.522762809809795 0.119911700631256
0.155850043646302 -1.15685739047963 0.368842473611320
1.03298020634574 0.267040940750469 -0.289206546817422
-1.14976521211966 0.342310913988281 2.38998679256157
2.27185146866513 3.05829083313250 3.814681413514665E-002
-0.352754370355792 7.185291732539435E-002 -0.366063064073685
-8.013616730425557E-002 -1.27428941309863 0.998989261403653
-1.00730927505569 -2.268214352925119E-003 -0.962169868150976
-0.402135120182366 0.107968614981449 -1.18689770958387
4.143401242040722E-002 0.955860944180381 -0.228506730122979
-1.35941547739632 -1.68476005494376 -1.04872660453104
0.537223778560075 -0.153965805561880 0.166438532495444
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-102.743549338090 -85.8510075333067 -109.773546354981
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1351471024702 -10.0292657166825 -6.00558786071560
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19372156041075 0.100899813808904 1.458621525758974E-002
-2.627071770443639E-013 4.16542212221615 -6.497786185057547E-002
6.666265287382536E-016 -1.550980210645713E-014 5.41568234768220
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.180387355325346 3.45369380902695 4.83744970892549
2.29597491790309 1.37431841333703 0.844493925587422
0.141187582824272 3.41666286989018 2.17836282649913
2.29732439266001 1.41119458319136 3.49396477886253
1.43012045984160 0.582854129781935 4.85917706360302
3.59284473941463 0.244433540598168 0.845342956832800
0.956427000628783 2.67743776620442 0.774212151439934
3.00510584666045 2.25208653126478 4.89533619663722
1.62284981936521 0.402977938768730 2.17302247186815
3.61236526572199 0.225766993470149 3.64064529856131
0.940560149550490 2.57040152294991 3.52697389769792
3.02829832441601 2.38705706843995 2.18497380808753
==================================================
Total energy (eV)
--------------------------------------------------
-91.7421086468721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371173194957206 -0.273134522063885 1.31225925884560
-1.10759844588149 0.733609073368424 -1.78895507299010
1.11003186443156 0.538214841089772 -1.08236286307368
-0.773068271896846 -0.142040073227066 2.00994199566512
0.967335930307589 -0.308142994404627 0.607882920792533
0.538582910483639 -0.406269166214932 0.738013880991675
0.107406823214107 -1.39207441609254 1.22741515504680
0.953868305507114 0.805337468180882 -0.343838744890948
-0.976201416883001 2.48839092284076 0.673639139345223
-0.266780888719507 -1.445429856261075E-002 -2.21208765174225
-0.319999413809220 0.408837922195734 -1.08896598998278
-0.609754507183553 -2.42324233340852 -4.702897555971999E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.3598229432100 -43.0383449764598 -86.6476911307828
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-86.9680863083931 29.0451235056504 -4.24817002729634
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12539384608175 9.974340854387000E-002 2.027049773261276E-002
-3.200227559277118E-013 4.17196287465518 3.194056496083757E-002
1.775506844774821E-014 -2.901229089764585E-014 5.40274867807094
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.321872974183436 3.66128840486419 5.25154892790752
2.35379445355011 1.60775765311645 1.33838055399085
0.315345846035255 3.62169409370046 2.58839870449171
2.35467439820587 1.62189308746089 3.92162057712598
1.48776120802786 0.792773713523232 5.18854393143809
3.62519369722753 0.361836842060559 1.18142114744537
1.19291524629087 2.91858717500690 1.25453338955590
3.31734851125042 2.41604396251111 5.24614617405865
1.48319002284917 0.846193940064026 2.55898131075305
3.53962255921720 0.317670759695193 3.86516724502187
1.19691631666018 2.89533293561846 3.95210282217742
3.20619171305383 2.39097754043948 2.60435950579674
==================================================
Total energy (eV)
--------------------------------------------------
-91.8732624262193
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.524432296001224 8.643780248040496E-003 0.397161102052846
0.928225258736583 8.736038080059828E-002 -3.99894059568233
-0.446513161419361 0.616370862158999 -0.436265696491651
0.796913328037039 -0.405536784129734 1.62757880286415
1.25033358109310 1.03443957314609 1.43865637617396
-0.652244898706406 -0.335219926977980 1.00983851746810
-0.198169324083005 -0.247281031314699 -0.356592760228804
-2.04432066829298 -0.944120429411921 0.836825252545222
0.144743257290203 -0.575628902139418 0.565205859518955
0.956634604508132 -0.429200860931865 0.263652864824757
-0.792690843284780 0.616990719993363 -1.09446179355046
0.578701592375132 0.572329699846680 -0.258458171242636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.2269990986842 57.8926585142844 -1.56895867291506
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.4498289167833 -23.3246803226573 -29.1531234310803
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13676720019227 0.153574037129911 -5.508887177708111E-002
-2.760323994040698E-013 4.32093975458541 -2.151899432860323E-002
2.284765891473445E-014 -2.632073741552692E-014 5.28078363089120
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.361753391235765 3.91188263808711 5.07511607524246
2.37558340495135 1.76544716692298 1.13928210758625
0.291433841457881 3.69115326343770 2.45421216039070
2.46965019923664 1.69454105131724 3.74348320232951
1.59125954520612 0.939086544825073 5.08638264859324
3.68357177495573 0.390008828285105 1.05128086192317
1.21888540240161 3.10509617026808 1.09859317136049
3.25578740419088 2.59675605130771 4.96001877754046
1.58181750298140 0.972719304602241 2.44963836745058
3.59561258003704 0.405612549608602 3.65523054764991
1.21504587203220 3.17971204728158 3.79232751256871
3.23883382282372 2.57852726701060 2.38668004904635
==================================================
Total energy (eV)
--------------------------------------------------
-91.7213155677309
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.445507378558736 -0.911190374628946 -0.797562568129305
0.412964988237917 -0.274300792242612 -1.82364057266663
0.361225011616363 1.48022864222654 -0.929907663556827
-1.13950199086246 0.969508306504866 0.264092366735287
-0.193467717811760 0.301180588524812 -0.187964858754483
-1.55416293802121 1.41708884220296 1.44004960300725
-2.325746486821471E-002 -0.686244044091456 0.454614596267941
0.246730728815293 -0.670905428296532 1.74097031484114
-0.251278688979975 0.102017184465232 -0.301281461703292
0.786048000002842 0.123609087984376 1.10473976058218
0.281708396532559 -1.68473266625838 -1.14826713555031
0.635568651113717 -0.222350980754040 0.189038230209180
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
77.8282899093877 -50.4126143632351 75.5407755066568
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-118.207986100574 25.9879963580277 29.4299592347176
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.14642839997307 0.155812421949385 -6.692127457311227E-002
-2.757516386572701E-013 4.32182955685601 -1.045967751008448E-003
2.301696139519306E-014 -2.758867571143910E-014 5.29137026722567
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.328710466103150 3.87096113384039 5.11314802509284
2.38478674492220 1.76410528545288 1.10997717923608
0.283081920479556 3.69716072989871 2.46558555566602
2.47207502390027 1.72421475211865 3.77561693876280
1.59528300281822 0.972695851379252 5.04767590062893
3.64784712982637 0.420814052929360 1.14289572567245
1.18917484054319 3.10267890334556 1.09503656836044
3.31030708783577 2.54245021280435 5.11048139865957
1.59446973965744 1.00071356130213 2.45940711241573
3.61454894454667 0.423337385105765 3.77522323869450
1.27847506569418 3.14781214495157 3.79392131472634
3.28838594725813 2.55238803991572 2.48749680194612
==================================================
Total energy (eV)
--------------------------------------------------
-91.9323425025705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.693101328570685 -0.217818750442390 1.818634589656172E-002
0.323986478484867 -0.427056382256192 0.431174768939134
0.699153989925389 1.41425600390425 0.882027723019190
-1.02948467068188 0.619113331253407 -0.135258777901399
-0.692937681970905 -0.477988306666609 1.41441927806666
-0.186964604501951 6.121446468045134E-002 -0.700224775484605
0.642784754687839 -0.397884437483060 1.01659635129241
-0.172967052235161 0.309486031097326 -0.259716866906546
-0.291964281130829 -0.307247844393262 -0.437527729745022
0.920546592614106 -0.800073225320592 -0.816735096793196
-1.18312691596740 -0.236680975218913 -0.252671699572280
0.289179623646216 0.377601656106802 -1.16131290442139
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
20.9355428827990 -71.1586955774048 37.3377955761917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-94.8558530794972 -6.64735250570426 36.6718726660389
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.386680282584798E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15152225244617 0.139222624330360 -7.096178017239610E-002
-2.785252588646400E-013 4.32380350527506 1.976139916979596E-002
2.317539330032253E-014 -2.561695926469642E-014 5.29713274814179
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.336252187055016 3.88082103396445 5.16703689117813
2.48599660825873 1.71131380948239 1.13835562213843
0.307001937725103 3.73990267758704 2.43492153952360
2.40425437799355 1.76394772766575 3.79240729142615
1.64941159002242 0.975013349590411 5.13185523424145
3.60795266632507 0.367897890619829 1.09566658905088
1.22811968645481 3.08368119246583 1.16203558996222
3.41723475176200 2.49052236565604 5.13168893267861
1.57351411644443 1.01083101040124 2.43355864654838
3.72219132782577 0.423418276361045 3.74425425948976
1.31171581975303 3.15579283091511 3.79618769433382
3.31950307748398 2.58152235600754 2.36975384206273
==================================================
Total energy (eV)
--------------------------------------------------
-91.7281463379059
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.45019647107591 -1.27337062337620 -1.13326897999275
-0.614063223203305 1.02129975701204 -0.237432662371797
1.13547936794275 0.757513107222751 2.31640827627068
0.856750584945328 0.176526600819037 -0.479890990702375
-1.12466910991342 -0.720677569678376 -0.407483663796951
0.803266175788702 0.177509404143424 0.102589726648954
0.257363441732411 0.665411946300477 -0.796459947395183
-1.22704510306268 0.606009244274830 -1.18996707858388
0.499059407631653 -0.465381050275175 0.564101223865551
-0.982433778890299 0.121196411766123 -0.705661085769717
-0.836962905600268 -0.364009356148806 0.183276386266900
-0.215709913949762 -0.751598271655962 1.78225519427395
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.7044739928814 -80.6448439702543 41.4578599173497
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-92.9256352036888 -16.6227774733636 37.9196453847274
**************************************************
Configuration num. 91
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10888483467614 -0.103953287756809 -5.184286695774677E-002
-2.631236237382111E-013 4.29273812310720 3.979682579341449E-003
2.053206571520837E-014 -2.783077953530575E-014 5.31152570775300
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.562757358252530 3.85845188265787 5.10410384381524
2.69841981211490 1.49915397276536 1.10167929528186
0.534892301163004 3.69950730507740 2.40671150601260
2.49972079153252 1.57861906998234 3.71167449856972
1.82560947827812 0.842594119678847 5.02272312365775
3.83426577357447 0.186155380750884 1.08233633911817
1.43043321318269 2.98257921719862 1.09137362791279
3.48106194295082 2.31226333317127 5.11638339774880
1.71029814003243 0.900148065828307 2.31458346493822
3.85804801417319 0.250220414103621 3.70116190152077
1.50423259506083 3.10661236893519 3.75007925965665
3.42364644645960 2.30444399911814 2.39462873913827
==================================================
Total energy (eV)
--------------------------------------------------
-91.5431989982571
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198306532692309 -1.59889379656667 -0.641376063299252
-0.673543301865730 1.49998711548810 -1.98126255661453
0.595463920117139 0.799222473496877 0.814852851031902
2.24131445991645 1.45598799222074 -0.104544868137566
-1.84548852609558 -1.14389676182579 1.68872382091931
-0.140703268752443 -0.425923106730688 -0.417368497124591
-0.769033984514890 0.925950213449453 -0.164519608439659
0.542677536209569 1.01788804845137 -1.63774415144658
-0.323973703280840 -1.49102724218275 1.89949836089584
-0.176277182388399 -1.06994519089959 -0.196436928509675
-1.24856471893567 -1.33205134700048 -0.234554813537251
1.59933489604512 1.34064474053375 0.973259855054669
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
79.0831523166593 -27.9721217821398 63.0854995160006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.9175428245838 -9.33369566290407 11.3504754574451
**************************************************
Configuration num. 92
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27037546266142 1.126121267741083E-002 5.645219940215090E-002
-3.909643258142857E-013 4.21964886073264 -6.962226971164084E-002
2.058533705938299E-014 1.525853226479074E-014 5.31370235951269
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.609517044727217 3.77536079777009 5.15592644111552
2.75409942051810 1.71001638262073 1.19407108692172
0.577413779775345 3.89258046830228 2.49369769112378
2.79017051858638 1.54557145713810 3.89486917455815
1.87514654031503 0.927102913823962 5.21799886064884
4.06774929272762 0.493166281344993 1.21384788594107
1.31553830435568 3.04499021195152 1.21136122570071
3.52981645919637 2.59131353065694 5.18283427770753
1.89214243720795 0.895256101392435 2.55390528037015
4.03497907762011 0.406828787864871 3.91916840502084
1.35548954688206 3.06618560773360 3.80311622517109
3.52715951176504 2.45991077407873 2.53522380715403
==================================================
Total energy (eV)
--------------------------------------------------
-91.8157286988826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.488024874946430 0.130372724393705 -0.413803699657760
-0.392554580278019 0.729233337249767 1.04053274759832
0.410898787821930 -1.32201357303477 -0.525007803579625
-0.734917835956927 3.08684555561521 -1.19585879354563
0.530563342651844 -0.168885534941030 -0.169995640087252
-0.699174248988653 -0.439121712393907 0.561166412705093
1.78577725265335 -1.25328275427413 -0.731375153826612
-0.910779366889069 -1.26001341300258 0.108638049809155
-3.279184411974129E-002 -0.211576296370108 -0.237326715119384
-0.552344585598910 0.584571328830574 0.467167631083888
0.975921199775175 -1.04791349852909 0.616695385986726
0.106519747778802 1.15781484734589 0.481512060395661
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1403920421103 -0.829172341902932 16.4047376005754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.4405386392857 51.6086667491175 -37.2169985861243
**************************************************
Configuration num. 93
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30459191640774 0.150050139313159 -1.386873419201444E-002
-4.643621299253131E-013 4.18321674718142 8.863015355889733E-002
1.046142637211024E-014 2.374170790458000E-015 5.30518994878371
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.813069349610545 3.81585343983172 4.98717137251077
3.00685313548524 1.69999728676795 0.969378779519615
0.845448920981610 3.78058983283337 2.37159103027120
2.94402624265344 1.70815506787595 3.59168490019370
2.13364374130799 0.827430145891466 4.92252855316069
1.471346658782790E-002 0.453763759308733 0.940730888768741
1.42091850562860 2.83719702914090 1.05000977528857
3.67848704522302 2.59709716425131 4.98055352465131
2.15822815929386 0.774350252126112 2.35176683636521
4.30219825879805 0.534169042984128 3.55174111433181
1.53476721461900 2.85560418303622 3.67192968773332
3.63498403936825 2.51237775678241 2.33757960043285
==================================================
Total energy (eV)
--------------------------------------------------
-91.6990422682984
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
9.590652619076417E-002 -1.55158602993384 0.801214615361543
-2.03374377012194 0.312065003383359 1.424296774490111E-002
-6.920938702877100E-002 -0.544797438985749 -0.667154306367303
-1.09664438011840 -0.160186884498805 2.13437014106422
0.555265838835755 -6.961397735139108E-002 0.623451027004472
0.420566728802441 -1.49228545069189 0.348472958737107
1.52879967419924 0.660876833131160 -0.754567246647846
-0.184961639921150 0.214120416202329 -0.761787799521097
-7.130992784492850E-002 3.818896804096542E-002 -1.62727291155997
-1.969217652339671E-002 -0.344922989159900 0.899880951500034
-0.362252598069969 0.739013327065716 0.140013767057300
1.23994006686583 2.19135602518316 -1.15111162516487
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.9628420866649 -22.9807860246106 27.0201337990738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-88.4364628379232 -59.4824700935978 -1.90442499192841
**************************************************
Configuration num. 94
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22098675452161 -0.142738771710784 2.024229726287465E-002
-7.955787556100214E-013 4.23663041354614 2.995069974491145E-002
1.183667222314828E-014 -4.393074816558844E-015 5.36379257596008
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.13495103496532 -1.324323704727942E-002 5.21762406379141
3.21064876177247 2.12398469010587 1.17163125331998
1.22457738792887 4.18414881236136 2.50820970807359
3.31840132129344 1.98815153039633 3.85719915522256
2.62360977045995 1.13455182981460 5.21101223401057
0.482587386718962 0.814679019103919 1.21757280394329
2.00421720142601 3.30119892391328 1.18292478501961
4.17918820184875 2.75472617179763 5.27193918148086
2.52311658220219 1.16106221097143 2.61687036381359
0.394635372109311 0.772000480111265 3.88611039167929
1.98894771494820 3.31805482215553 3.87841382963167
4.16391152174062 2.76869637117928 2.49325303072291
==================================================
Total energy (eV)
--------------------------------------------------
-91.8068472964660
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.27230006708568 -0.439449261970695 -0.988021127628949
1.15660860020694 -1.94548390877578 0.841948039594732
-0.103882467176634 -0.101001305990633 2.11837062645465
0.647480784835281 0.251252310240136 0.860355064770653
-1.65379850698787 0.257267292455966 0.742702664873644
-0.458624039482022 -0.176998116450203 -0.671628315477836
-7.622083475417771E-003 0.697997954298798 0.181344707971838
-0.594135943289083 0.733578562514549 -1.01985425333335
2.684298387686378E-002 0.449293843021038 -2.39716277141377
6.270264948644404E-002 0.386694520512651 -0.746835973052613
0.477232267408444 -0.247714903687244 0.161658562405970
-0.835442702513830 0.161172878384257 0.910550731124008
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.1735770634725 -59.6847632898751 -44.7724591582894
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
73.9685345112701 -19.3311619260867 -7.02352881432459
**************************************************
Configuration num. 95
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.341584241802098E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22963952403965 -0.114646112104827 5.620205200534953E-002
-8.785084741265806E-013 4.14432759301733 6.697562029741949E-002
1.791951216150329E-015 -4.293528056118762E-014 5.43038468102651
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.12979517757085 5.876458364916912E-002 0.137247208915441
3.27511450063832 1.91609228738608 1.60588921447825
1.21929573112540 4.08592720211880 2.83883210060009
3.23089956278629 2.09970855193435 4.35640812895198
2.44909815059966 1.18445143003252 0.240794603404040
0.375305661229525 0.784175249719972 1.47961121999208
2.06133395976168 3.30883319682557 1.51260002383542
4.05361165764277 2.86887555743742 0.291484987890462
2.42973758204701 1.21216417889925 2.87661394847965
0.277379482317584 0.829797787763839 4.20586622567414
1.85025855886045 3.17253621851127 4.29282376674417
4.09486592435871 2.71557820085817 3.06149833146468
==================================================
Total energy (eV)
--------------------------------------------------
-91.4046807654281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.143311370075054 -1.52925561672662 -1.71208332172687
0.742396697354759 1.64148048563901 -0.165535934274452
-1.07019537785563 -0.229114370459604 2.31640962601234
0.365371169851732 -1.51600924138815 -7.907545406152586E-003
0.614743677008763 0.617745849678864 -1.13288543001258
-0.906954304911383 0.857967745659273 1.05937310334230
-1.56177287722308 -0.137806012483065 1.27416049500567
-0.321117271658870 -1.60711339665114 -2.162791791489624E-002
-0.355925296089765 -0.943096009828581 1.05288418275295
1.20234196449085 -0.675053359242544 0.669912684003489
0.999582977802077 1.91264605934717 -0.156991454467190
0.440286728061643 1.60943130837153 -3.17887050254757
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.2962131580399 1.61502460031393 -73.9323451751344
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.3751663807188 -40.6398973643078 -51.7969631520803
**************************************************
Configuration num. 96
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21235846835362 5.940958310646716E-002 0.102313314942122
-8.359176204766909E-013 4.19888425173997 6.703868312155287E-002
-9.181288020084180E-016 -5.229521890832669E-014 5.34296171446555
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22785265958654 2.596536130910994E-002 5.22272607202687
3.26744580740766 2.29434089358875 1.25101543197040
1.16941020758599 6.435907465518811E-002 2.46724875237892
3.34153070506951 2.21395499858011 3.88706426759290
2.60639663220081 1.47131315059406 5.15997872260972
0.358645592301318 0.890527963536241 1.08271240264847
2.07465659913727 3.54828982190321 1.20781937446288
4.16201737948723 3.11035249658659 5.26463371234247
2.48726059797497 1.43274420942557 2.54313440706797
0.397781190969810 1.07350598045928 3.76030436720906
2.05165686284519 3.52652169602861 3.93637395157558
4.05988218073603 3.04172632246175 2.58877497624544
==================================================
Total energy (eV)
--------------------------------------------------
-91.3879365609782
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.17862279546898 2.42328794901758 -3.32115315776807
1.12809714654878 -1.76530510103513 -1.71736820469200
-0.326751371590195 2.14466783976309 1.74471061312610
-0.558808156035416 0.684122233399733 0.374762435880225
-2.47483350130341 -1.42101439625828 2.38991769502561
1.03372198167677 -4.246451709155179E-002 1.39845579331572
-0.470251740173620 -0.401683593996582 1.33249172027367
-0.140964159621624 -5.229153998625356E-002 0.419077160653829
-0.457138124890532 -0.326359997101718 -0.907184308155275
2.36500685136192 -3.89009642345096 0.154189571375619
-0.912852326574180 0.462410320238933 -1.24941761926002
2.00526139074417 2.19224443424438 -0.615582051434376
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
25.3307761577890 11.8156559336476 48.2642003766430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.5528446758735 -63.0565971322574 -62.9580874587813
**************************************************
Configuration num. 97
==================================================
System name
--------------------------------------------------
(SiO2)4 MD (nPT MLFF, continue job
==================================================
The number of atom types
--------------------------------------------------
2
==================================================
The number of atoms
--------------------------------------------------
12
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
==================================================
CTIFOR
--------------------------------------------------
1.325177326534828E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20716435848746 -0.169457470767583 -5.490963634790961E-002
-9.088764016479547E-013 4.09793757786013 2.482261163607082E-002
-1.136207412499196E-015 -4.432593626925313E-014 5.47198065246773
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19346552232977 3.581725275146902E-002 5.36291327908858
3.26310720368888 1.94158534663861 1.20167899275825
1.18995544213180 7.163763807210721E-002 2.64243977814220
3.41319576309819 1.92513507868680 3.90364079802880
2.51112752694828 1.18900917408193 5.29106703386979
0.499955757644288 0.918118036089428 1.23573787653203
1.92545002919316 3.14486719761586 1.28153752847838
3.98971225818149 2.78806603825930 5.32517663247130
2.62436535135379 1.05285493264792 2.58694929498265
0.486636491571870 0.912563925872797 4.02898887443141
1.86977924485652 3.22621964381064 4.02109366699380
4.08313068173593 2.85827600785361 2.65400960344008
==================================================
Total energy (eV)
--------------------------------------------------
-91.4990982410336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.649219655105223 -1.99406977583086 -0.128141813753147
0.232068540247610 1.30587713280436 -0.296446450023662
0.828881102253377 -2.17080780006703 -4.048963365649740E-002
-1.58498510328854 0.989598480914262 2.07924584082846
0.298110061913309 -1.29230067325538 0.563577374926901
-1.00646989009932 2.127098861831302E-002 0.871074857988111
-2.619661658167461E-002 1.31226307802909 -3.045887647301354E-002
1.57063379609584 1.12182861857732 0.243523202608396
2.911178409798468E-002 1.24376155585420 -1.586061352544249E-002
-1.11883280550685 0.776460712134930 -0.868468466100391
1.26126646331625 -9.541752106513665E-002 -0.647208819610547
-1.14654101781215 -1.21571323918761 -1.73543409738715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.5697095038463 39.2144201261813 -142.716929291209
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
127.644341513871 -13.4313226505090 40.0140732957808
**************************************************
Configuration num. 98
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.15980218000000 -0.116691110000000 -0.103988450000000
0.000000000000000E+000 4.06118758000000 0.110319130000000
0.000000000000000E+000 0.000000000000000E+000 5.45627254000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22932924146844 2.920213704422695E-002 -8.381081468762222E-004
3.22075599807828 2.02168415890270 1.31223832479206
1.22355630960105 4.349705319003768E-002 2.70313129814371
3.31927912399664 2.00065616368349 4.00748144597477
2.54163364104113 1.22322394596264 5.37074535044827
0.443039439994747 0.902629225680106 1.29249439534142
2.08354295521056 3.29509551222734 1.44693896049134
4.11420371804151 2.82237017767710 5.36614444182848
2.46523750127070 1.18818635706843 2.64737917557606
0.499675937037873 0.940299385815756 4.04389231970966
1.96560557493990 3.20024142358323 4.11725852272783
4.12684103067226 2.82503719831210 2.59250058773262
1.30657086103195 2.07351138754949 2.56559697877187
==================================================
Total energy (eV)
--------------------------------------------------
-88.9839076793755
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.257421013537638E-002 0.368596188071650 -1.36885056812843
2.35291405817996 -5.816674925351329E-002 -1.91627748908689
-0.873318343003305 -0.537587967720852 -0.216389932955786
0.557000137387008 0.648450371320394 0.919968028887560
-0.507866881398837 -0.487902752960449 0.491502871965488
-8.631720643596585E-003 -0.574099615186179 0.767518115221082
-0.869333940680211 0.669289860287093 -1.95286220664687
-0.710699111584428 -0.255943784651412 0.512843502094079
4.30089052638771 -0.268755729854071 0.541523210380234
-0.921555504880967 -0.938428528617339 0.424571579734474
0.830756186736467 0.936048799648179 -2.072259090701473E-002
-3.21468684404718 2.995623392790718E-002 1.43540283577195
-0.846084105873891 0.469735820724575 0.378299400830369
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
224.571687059232 202.294983776530 69.4539908933639
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.4035953051440 -59.6249926068387 47.2206368534755
**************************************************
Configuration num. 99
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16170340469605 -0.116178330237012 -0.105227122206447
-2.328466968820095E-016 4.05966941215263 0.111850358556465
7.380684924519597E-017 3.636004037621181E-017 5.45497117410598
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23289161644742 4.784875739492570E-002 -6.020675214651187E-003
3.22380394395589 2.01992489957899 1.31028782040876
1.22715665075690 4.427220504902107E-002 2.69271686575205
3.32403763376354 2.00310737304609 4.00672958822282
2.53405403346971 1.20996766866842 5.37013155662708
0.452281508781015 0.913388801567657 1.30432126755826
2.09083061648039 3.28183254217332 1.43587695544826
4.12600250822436 2.82973577973108 5.37531769776869
2.47312202781497 1.17366746590310 2.64710842604593
0.488089629177412 0.914482590073863 4.04852907735048
1.96151931363182 3.18375613821668 4.12220442214516
4.12818738569213 2.82555019642031 2.58949181461725
1.31931599226131 2.06709869307229 2.60674110646892
==================================================
Total energy (eV)
--------------------------------------------------
-89.0446899428157
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.197690098615528 -0.186180191180903 -1.18749505492342
2.39232654707399 -5.815664461536563E-002 -1.86616793478906
-0.878471233398400 -0.894272234079009 -1.494657420773743E-002
0.549862609008815 0.656389561834022 1.02785370109912
4.794657316459333E-002 -5.554498284743778E-002 0.452033248611357
-3.061402060514285E-002 -0.704542515601559 0.506437855794103
-1.18667422608702 0.928286239534299 -1.73023909195651
-1.06300726291277 -0.655980237342851 0.335478650484799
4.39729154172880 -0.135625381891638 0.512038685871057
-0.898877707011128 -0.493311925997137 0.324972636627602
0.898218786699882 1.10857869869993 -0.168358360175641
-3.15969493249594 -6.265554344250038E-002 1.47951637846965
-0.876526856545332 0.557080922667100 0.323867954982587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
217.363810913733 195.125318831435 70.0518233256047
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.2185983687267 -58.4384640147087 47.7966826651977
**************************************************
Configuration num. 100
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16363387063613 -0.115440012527389 -0.106698203349628
-2.297702352224225E-016 4.05838308669736 0.113740546118217
2.165230288144822E-016 -2.172874975887373E-016 5.45390620603873
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23418505549978 6.959754459131749E-002 -1.539899546813320E-002
3.23151719494545 2.01368442351704 1.30426825987650
1.22852131190120 4.377190571404262E-002 2.68387450221596
3.33081033198258 2.00645794412417 4.00395200148309
2.53277523351088 1.19428042899684 5.37332365164662
0.461840250303075 0.914795918600011 1.32440816156003
2.09653701978967 3.27151043437361 1.42032702254849
4.13402042659188 2.83510502603528 5.39052377210215
2.49147166098346 1.16311226561750 2.65052718851568
0.477202281855312 0.893823276569614 4.05129897579500
1.96513079917282 3.16629459769763 4.12494179992551
4.12107071174745 2.82827108249622 2.58489000548419
1.28641442019062 2.08692956228588 2.67263074570802
==================================================
Total energy (eV)
--------------------------------------------------
-89.2111597222524
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.231823152028198 -0.891511144358119 -0.763956730970472
2.10616585816700 2.675545186921877E-002 -1.58392199671637
-0.478255132618232 -0.967814131628092 1.966593553458408E-002
0.340381572697381 0.596777648196098 1.09469635584233
0.505386579354751 0.367240961173990 0.264970808013197
-0.101516175230639 -0.604128043466871 6.070192552088899E-002
-1.42958101812610 1.00478396149302 -1.41422745363426
-1.19719742695967 -0.947003386587387 -1.549777280239788E-003
3.91390460570071 -7.607792558847130E-002 0.423428259728149
-0.789138665333596 -0.204598350292332 0.341277769674559
0.747632795184109 1.40719713857496 -0.183720529637907
-2.95333645622420 3.131266058892426E-002 1.60714315530963
-0.438349079751435 0.259473324244437 0.134500447162781
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
210.962419704104 184.517157883394 71.4594494017141
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.9358279047048 -57.1150418613076 51.0567586407268
**************************************************
Configuration num. 101
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16534328535931 -0.115072837209874 -0.108376532888957
3.342411633365490E-018 4.05754047956037 0.115542010984658
1.475562404187833E-016 -8.871310897076636E-016 5.45278266214757
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23634888623093 8.479538849722026E-002 -2.282639854724643E-002
3.23843799693353 2.00693786551073 1.30029996790875
1.22563987061402 4.117035794281340E-002 2.67442625334850
3.33354377616422 2.01277927589339 4.00268577822498
2.53302069451320 1.18095147560258 5.37465445961455
0.473874676259476 0.909835169932454 1.34543676365050
2.10125174981225 3.26728471224695 1.40095416345225
4.14094816301423 2.83575389930220 5.40711796307013
2.51847741392908 1.15762585658515 2.65658320375716
0.459788451505168 0.881538938582709 4.05523143503944
1.96281851715818 3.15569230170529 4.12334163104948
4.10701277353030 2.82833506058572 2.58240395595006
1.22542960240235 2.12258814900721 2.74740950959590
==================================================
Total energy (eV)
--------------------------------------------------
-89.3507477203061
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.333651835896372 -1.39324074849545 -0.453816427622966
1.73144281681626 6.571282123780051E-002 -1.33064694482356
0.115164080948852 -0.710704016062112 0.128568700565390
8.920514523244097E-002 0.426865338916271 1.11618718435654
0.857307474099358 0.773647598702414 0.132507704987597
-0.260662466325401 -0.357934822958205 -0.414983573551339
-1.56228791435108 0.917603320867303 -1.01931208432502
-1.28693482044356 -1.11534820049905 -0.352043179279955
2.95083786207022 -0.207358208852257 0.304684756715417
-0.499265853646465 -0.154337579758131 0.374341629997369
0.685183615514627 1.63180879304091 -4.480687780092369E-002
-2.71658064182876 0.352839123771734 1.69138374716790
0.227166288431768 -0.228533822598566 -0.125624441847329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
208.961414388348 175.637235491471 73.7714147053736
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.2613507453774 -58.7210056278801 55.5320573527804
**************************************************
Configuration num. 102
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16717365025969 -0.114238456996729 -0.110158419590180
4.746375188254777E-016 4.05679155987273 0.117537373578958
2.509373674643637E-016 -2.232911151875152E-015 5.45181385537783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23647802408926 9.677779668409445E-002 -2.787217811912745E-002
3.24770857593984 2.00265184540493 1.29645892959982
1.22509128234476 3.901923401178619E-002 2.66443709855050
3.33068465732575 2.02018109799119 4.00616430929573
2.53282299872381 1.17191988177055 5.37375983811256
0.495502202906591 0.906695739624954 1.35930072659008
2.09742132063209 3.26551930626151 1.38261325229005
4.14060023660773 2.83438035425922 5.41951571850754
2.54907694622300 1.15109919066470 2.66071358548920
0.439017229650029 0.871087639671221 4.05673671938808
1.95718049389026 3.14512243833214 4.12020470341728
4.09421134755647 2.83220463378128 2.58305958492848
1.16636097973459 2.17116876280139 2.80479967587228
==================================================
Total energy (eV)
--------------------------------------------------
-89.3834882652714
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.435944176462334 -1.77330339373151 -0.340468323551627
1.30922790079975 0.118569508875534 -1.07587357408177
0.643858543863731 -0.473942882498807 0.341325394042826
-8.008940372713863E-002 0.218000883209840 1.00083739976798
1.14019284967274 1.05664265584733 7.199575886417353E-002
-0.641733455677695 -3.749217079877873E-003 -0.776401405469254
-1.42940211046529 0.669696226186502 -0.684349070888614
-1.23735182268686 -1.11902077962644 -0.600095271084538
1.98470065943364 -0.296723186912831 0.189582388120492
-9.575514503791792E-002 -0.139191762610017 0.433622550933091
0.626363018088127 1.87480611361506 0.146286319636436
-2.66216446890071 0.629832834828589 1.63735919786991
0.876367095850706 -0.762037531318845 -0.335088132150967
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
212.546917602514 170.977366523378 79.9741818316503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.3829240635527 -61.9360667459563 60.1184773527361
**************************************************
Configuration num. 103
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.16905778037995 -0.113622440949211 -0.111934234892203
7.050473017159029E-016 4.05573989523124 0.119181720892520
6.372296215481734E-017 -3.128701953991350E-015 5.45060522085671
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23486356030103 9.857106124461285E-002 5.41697061953815
3.25955062940409 2.00263511656295 1.28732460464163
1.22184557654561 3.420510429215541E-002 2.65557035121419
3.33165635891406 2.02733007554885 4.01086434632274
2.53735518193628 1.16684886008674 5.37276092867240
0.514251814909959 0.904651306202576 1.36530126642525
2.08884522404647 3.26452874446142 1.35495007620549
4.13799496436226 2.82462676726171 -2.164963469328168E-002
2.57913726209994 1.14690594534124 2.66411551114789
0.419686710154950 0.865729522674207 4.06002425658328
1.95439434074605 3.13680233931009 4.11784359528572
4.08006571434789 2.83627135571240 2.59573620342888
1.13791632898865 2.17527884648288 2.82655053134412
==================================================
Total energy (eV)
--------------------------------------------------
-89.4646260092636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.386903747213419 -1.76764361120949 -0.364339583158628
0.903048073553341 5.748391496278854E-002 -0.602648570347538
1.07915148948341 -0.269619582084901 0.558183140723082
-0.267669335660697 -4.515443100764163E-002 0.832652686473331
1.13011048576695 1.08872700998590 -2.037381962748874E-002
-0.975141336972402 0.205295137200590 -1.03601900570762
-1.14901270408539 0.356852304081375 -0.159404309200838
-1.03465753865030 -0.873800457594002 -0.841637434437276
1.18843260402657 -0.500275805589653 -1.900340306973949E-002
0.359744470833664 -0.281954752785067 0.543544583598915
0.497348635348142 2.07903901828473 0.243918473038192
-2.51189169015307 0.882542707942352 1.31910267879674
1.16615998449538 -0.929827272707045 -0.446843573641585
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
214.616959472242 165.578748858248 81.4279434901996
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
71.8598830779501 -65.7896606454635 62.2230443768335
**************************************************
Configuration num. 104
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17124895498467 -0.112991216105765 -0.113897877474417
4.733649743577033E-016 4.05494630335054 0.120446564474651
2.016541949343601E-016 -4.186257606872727E-015 5.44958951370166
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23187838133589 9.911227807898719E-002 5.40937569168616
3.27504805633778 2.00220722210684 1.27162024091165
1.21717493367012 2.676507112538727E-002 2.64916842479747
3.33222390709017 2.03004205137170 4.01617676311444
2.54311554497172 1.16467823190026 5.36879160656208
0.535583850763022 0.908893492740074 1.36513605965416
2.07916913505224 3.26814548548150 1.33118065241052
4.12897320934750 2.81403179964932 -2.074587250635422E-002
2.60208958277096 1.14344560974418 2.67321207958487
0.400414943147489 0.862885541764829 4.06438259020091
1.94922404512547 3.13787636948086 4.11619715630316
4.06750113171686 2.84503644779039 2.61289177994277
1.15772464510812 2.14534191657959 2.84488423817076
==================================================
Total energy (eV)
--------------------------------------------------
-89.5947129352749
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.317257919379345 -1.68591117172076 -0.461397028460694
0.520594246238339 5.672178944937583E-002 0.211893760312485
1.31119700600834 -0.180373972363958 0.713756708071577
-0.363279615205945 -0.137108379705489 0.513869453633987
0.984084995344270 1.01701259433604 -4.143228143371366E-002
-1.35519854727807 0.316492419395875 -1.17390927727640
-0.807779154759030 -5.441466285890528E-002 0.296314289656857
-0.668639912215252 -0.471409906888153 -0.931199641273818
0.728889625772096 -0.653308667649123 -0.456704739964305
0.772078003823137 -0.422917188651025 0.689380448417210
0.458672590085728 2.08629956945171 0.348161313478597
-2.23324878044346 0.870281795577022 0.822726360529334
0.971897658537595 -0.741487568818546 -0.528086131647970
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
212.509085283981 160.993516546376 77.7802213960718
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
72.9877729866776 -68.0437581482967 62.3238959001303
**************************************************
Configuration num. 105
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17361639192698 -0.112131735121992 -0.115478915453341
-2.256463782819673E-016 4.05396724561701 0.121910549567452
4.283334074371328E-016 -4.268461646897896E-015 5.44881716965123
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22520639325709 9.966727886760894E-002 5.40097980721760
3.29465090198769 2.00100260629824 1.25558120037373
1.21983250388221 2.529916677189408E-002 2.64443117576320
3.33351695474983 2.03992684971625 4.02006291325067
2.55053288705167 1.16391504851962 5.36717730963371
0.544347794241123 0.915281124056562 1.35880948703607
2.06866398567258 3.27144762525625 1.30855339182215
4.12303466725142 2.80490673682693 -2.166546344928536E-002
2.62845898201480 1.13957575699532 2.68218161954957
0.389765981190325 0.862100538180846 4.06891983658028
1.94451049926398 3.15153769732038 4.11198059272749
4.05008793218751 2.85770897025015 2.63772935146079
1.21654622603333 2.08758773852191 2.82185687811456
==================================================
Total energy (eV)
--------------------------------------------------
-89.7659510979024
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.142096440232272 -1.48511937430730 -0.598876203014321
0.165973308986209 7.809182214640847E-002 1.00169241352770
1.13970991525190 -0.227018931605482 0.764515276231458
-0.371119526631271 -0.294145686719618 0.327630768639142
0.744965311523420 0.947429263767244 -0.120152509749780
-1.46454943138487 0.235979408529246 -1.12010942257885
-0.499827413727093 -0.370868404284383 0.757415491738548
-0.330951889694453 -1.848816288986323E-002 -0.993368498099302
0.308802984356171 -0.808096140270712 -0.900196874204673
1.01419780744768 -0.367955207676044 0.766638081393969
0.494685400935680 1.76357390702053 0.401831723475259
-1.45237976857313 0.802550881492940 0.153507337799393
0.396332780659616 -0.256337785905885 -0.436248969931090
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
206.976794388223 160.301722997118 78.2761088523083
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
75.4975255847243 -69.8628454111489 59.6591072950610
**************************************************
Configuration num. 106
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17589862299684 -0.111116490690409 -0.116624649913815
-9.273364704815146E-016 4.05326295178914 0.123368026018664
5.367604385152691E-016 -3.006517617694738E-015 5.44820843685838
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21296046178202 9.674452314949769E-002 5.39572961811869
3.31230741981101 1.99694103820758 1.24061930693257
1.22835412314690 2.788855076114076E-002 2.64198678348499
3.33425976397686 2.04539256903679 4.02007552333791
2.56230451075595 1.16214141576364 5.37240638925004
0.546809565367896 0.925132071118219 1.35187874933046
2.05839698952997 3.26817883778184 1.29263489480372
4.10924089502630 2.80063068049665 5.42187163855719
2.65529268008800 1.13501526414777 2.68589940213731
0.385722470935682 0.857648673531946 4.07703379539794
1.93504167901469 3.16579592124964 4.10945230821140
4.03143155618417 2.87392364386300 2.66192720505801
1.27236317970939 2.04894776028241 2.77208085795008
==================================================
Total energy (eV)
--------------------------------------------------
-89.8443388929149
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.214228736471484 -1.27682962392844 -0.699069362975090
-0.117577089315411 0.166045355371197 1.68345369260843
0.802521962650584 -0.347117028153050 0.776302426286944
-0.402388700878225 -0.377961891442083 0.328866428279433
0.299756104093507 0.723037827204492 -0.353597903944640
-1.37301453720646 -1.258563622801534E-002 -0.992350529495271
-0.388016789540005 -0.426280326920937 1.04962511767124
0.103644399907128 0.421074470512718 -0.973916568490662
-7.764096951231265E-002 -0.961306731483968 -1.15833306069771
1.09886900075086 -5.288529751518280E-002 0.654575080401097
0.646388451682757 1.31426235695620 0.439565708529347
-0.742059783628487 0.728932491830721 -0.518172044367923
-6.104837372433083E-002 0.103383751720394 -0.231836353176416
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
203.834727421297 161.182222033962 83.4465304651629
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.2053529724771 -71.1369234654151 58.9061881260844
**************************************************
Configuration num. 107
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.17821177017919 -0.109955314789061 -0.117481540309314
-4.563229516652096E-016 4.05300587864644 0.125121495676194
5.811068166046472E-016 -2.854202209083299E-015 5.44770242229382
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.20206229959613 9.043104815624070E-002 5.38626972299475
3.32771573310389 1.99096258333100 1.22841178220988
1.23899549145046 2.859102814962676E-002 2.63831991618199
3.33396978302518 2.05330278137086 4.02081029470835
2.56927974906426 1.15966796175395 5.37651437003521
0.543023654039030 0.932061851059475 1.34513597910604
2.04791510440258 3.26680408937020 1.28150490555493
4.09161931936083 2.80104137910589 5.41260278906674
2.67968318217002 1.12411819121078 2.68578533301208
0.381984672525062 0.855924823290238 4.07770852715443
1.93025883237397 3.18505168271112 4.10507461918987
4.01313999918977 2.88918877012946 2.68466422329154
1.31957955323599 2.02838626952851 2.74109567586986
==================================================
Total energy (eV)
--------------------------------------------------
-89.8364808386100
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.450712922863844 -0.991337083068766 -0.681012581404140
-0.399129860853013 0.203589714902372 2.25425997985997
0.423571378422658 -0.375775802999925 0.667038403576370
-0.505266899160428 -0.619631114028224 0.241023016102371
-2.556417507722153E-002 0.619380319018299 -0.583620528487088
-1.17653882988233 -0.232453428485590 -0.897409725665964
-0.321713297705256 -0.507912236229671 1.19553230250237
0.553790921777629 0.775862565097619 -0.848674398594948
-0.439147089464908 -0.900303746108677 -1.30092914917321
1.19894149233109 0.207832645941043 0.655109156346987
0.743668910586188 0.817260062425875 0.603909303545197
-0.148284383159784 0.675855030820585 -1.18333538933949
-0.350180179064042 0.330452321460011 -0.114986461416109
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
201.428484813958 164.858943692008 89.0652613307128
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
82.8413819874973 -73.6631798688002 59.9412782643193
**************************************************
Configuration num. 108
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.18050224386463 -0.108924111316505 -0.118021121259047
-6.936781975744275E-016 4.05279710933906 0.126427134457735
4.724892933267418E-016 -4.019270918009291E-015 5.44731863751400
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.19422344448454 8.086667758951407E-002 5.38096482508108
3.33937052649937 1.98372432202936 1.21820879443953
1.24567066993095 2.483364872066863E-002 2.63604900705372
3.32915738553385 2.05943790670776 4.02205667080626
2.57788147744219 1.14944302394320 5.38089590578449
0.538044059477383 0.931744387834006 1.33498556745111
2.03478011677012 3.26431048824067 1.27017598101577
4.07885974675406 2.80119755192162 5.40032813228771
2.70117754240096 1.11421390105069 2.68246844586578
0.381698247435450 0.854029754803909 4.08390310935802
1.93135599528544 3.20248997949318 4.09481483299571
3.99946185369701 2.90388914977755 2.70017027716023
1.34275964862511 2.00256490663567 2.70362251109874
==================================================
Total energy (eV)
--------------------------------------------------
-89.7823559982085
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.546377003126899 -0.660624086223501 -0.791239104417204
-0.569027282792389 0.225368526848044 2.61479892865032
0.112422910084726 -0.174416446852499 0.501699846651921
-0.494763358512243 -0.896909523544067 7.694411877707349E-002
-0.284084400411388 0.679250973474974 -0.805343886622679
-1.01472624404533 -0.353726677491222 -0.754401162711266
-0.138144348654246 -0.714478058264831 1.40292153959272
0.804983887648552 0.959868826633739 -0.609299239199623
-0.711478974818474 -0.794206618844507 -1.36735791760207
1.22651764473629 0.442859228959674 0.530976512765487
0.784057679336253 0.294337668817721 0.834867434206578
0.251910769827770 0.542221759790771 -1.65845388223154
-0.510543399196291 0.452899429869544 3.132298561958333E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
201.697314356522 170.107790425924 95.8069427845444
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
84.3333192216519 -75.7407460066614 62.5749796831670
**************************************************
Configuration num. 109
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.831564653014820E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19253869209498 -0.103450008722954 -0.117310107040694
-6.842666280926967E-016 4.05459210839455 0.129202597478889
8.281995997834715E-016 -4.948718858621084E-015 5.44830503493844
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21523868293563 4.349287943286040E-002 5.37471790006870
3.36582627969000 1.96497629032124 1.22332201957933
1.28452798167955 2.914114799119541E-002 2.62548172332110
3.27485931708541 2.09398244165137 4.05015582260713
2.57371105319625 1.14771097602234 5.38791181668945
0.491537349768787 0.895235088083285 1.22136870795874
2.00682145605608 3.23114337435923 1.28214462162613
4.09724801748091 2.82112590914484 5.35902337616689
2.78958553522172 1.06080466937773 2.60093727507704
0.426062422414536 0.880762103136695 4.11300321201520
1.94993366870401 3.30670477282549 4.06554642283388
3.94737568970158 2.98427498288651 2.68094124437456
1.31051286403893 2.07882516642935 2.61456959339202
==================================================
Total energy (eV)
--------------------------------------------------
-89.6226795538246
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.277350811261261 0.435115179990890 -1.25826281969042
3.018879142274191E-003 0.694528213113287 1.69017513737358
-1.59166169450418 1.23475511382953 -0.881518556209509
0.920985231312329 -1.45836639911663 -1.60687564520816
-0.119590876514954 1.18301165854819 -1.19305497028828
0.143220906802292 -0.152353612931902 1.54392491069897
0.246611131094138 -0.568763970991204 0.618114406762310
-0.174048105525015 0.301317103461074 0.367139240282655
-1.98031647084325 0.461984840736662 0.253800101698177
0.490318955809675 1.02369646436215 -0.736016722295019
1.54896657191198 -2.08287254672674 1.90795643539413
1.16396110655009 -0.794667320959279 -0.981138455369508
-0.382749191824385 -0.274892858673748 0.276333860150094
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
174.799795153779 165.065608290462 97.3340408223386
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
60.8149685131307 -68.5385889029904 71.7776576967918
**************************************************
Configuration num. 110
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21727062663902 -8.750813725724046E-002 -0.110095475805291
-2.817179540642582E-015 4.06741771972566 0.131824504044229
1.077228723909896E-015 -1.791410255210515E-015 5.45218117149419
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22848196604909 4.666853229035271E-002 5.38118880701842
3.40389059449790 1.98926930356082 1.27849995904268
1.25734387455049 1.076162213177377E-002 2.55504933248897
3.30459019155481 2.03720023057035 3.98675263314323
2.49513286072433 1.27154705798652 5.37021354952889
0.487258886600337 0.862407797145792 1.27989764045682
1.97780597627436 3.15086003830732 1.35387406563623
4.05724082725789 2.83373144728979 5.37117635703513
2.71440669792525 1.03298871060879 2.52265114763619
0.484320042629640 0.967584188895448 3.99382480811067
2.00301807190414 3.27171877805750 4.12561658331308
3.98722228245818 2.93939820188601 2.66078567577598
1.29521559147185 1.97158042123954 2.83666197147287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8108716154952
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.561238945452446E-002 -0.466901622960896 -1.67176852852102
-1.11685427974850 0.395899791088964 -0.899704567679096
0.136194220444470 -0.614261833918361 2.09551297458202
5.086210735215934E-002 -0.362081945532181 0.580543567048937
0.755856396319548 -1.37027319842198 -0.300186159278763
-0.472259241121070 0.305024747060526 -0.564022408235129
-0.548297839495165 1.30059105793425 -0.606089059357409
1.48280590330882 0.991909507521949 -1.932007460667499E-002
-4.154936256560346E-003 0.416344038096718 1.34229526034595
-0.411121691795088 -1.46205068325310 1.47630974444377
-0.439119433400981 0.507165771030832 -0.637719814453370
0.577632719199170 -0.172409336355908 -0.568130839448247
-0.110141994256868 0.532102514040499 -0.232551926737389
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
117.263105032908 111.337030050461 31.4964073731893
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.2754190879777 -62.5882785618554 39.3708248202583
**************************************************
Configuration num. 111
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24574086644937 -7.621084189199039E-002 -0.101979842456808
-1.071118990265423E-014 4.09074172763370 0.134006379670649
2.959165645690620E-015 6.213345803285214E-015 5.45669385086574
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25924293758733 9.831004277998141E-002 5.27712225538092
3.36417809446662 2.01433158441755 1.25823676651973
1.25935925801287 4.01077344149000 2.67380440454273
3.39403713614889 1.98075803746395 4.03028194425182
2.54961866019475 1.19163927103606 5.40051711101181
0.418117215956587 0.874543427409596 1.26116530075748
1.94003000340825 3.23410971160777 1.28691211632507
4.08427298470371 2.91419696697149 5.38088800464713
2.70279396275807 1.02921905093777 2.59320826575484
0.531866038316396 0.993758268666341 4.05140793417569
2.03978787720430 3.36013119774741 4.06530820738012
4.03529608605544 2.95328823622782 2.67067993533441
1.34711207802051 2.10967919399660 2.68276720968670
==================================================
Total energy (eV)
--------------------------------------------------
-89.9428756236052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.01126533466803 -1.50318663436415 1.36758510913659
2.642442177401160E-002 0.353668798911331 0.416850215406044
-0.298486375143529 0.572648111754842 0.244313233313777
-0.373552201640289 0.959000535961111 -0.343324617331195
1.31333405500249 1.25331113903881 -0.978529429183599
0.911756607290279 -3.855060344373495E-002 0.161820044375424
1.04615777881548 -0.128212201255626 -0.801314029679460
0.195613207140983 -0.510542506266217 -0.572600672591000
0.219564035110041 1.61355061632299 0.134668063776682
-1.11680999945495 -0.535664938483747 -0.524985008755563
-8.443302253899369E-002 -1.52293468853688 1.15624434039100
-0.845961998621542 -0.682150823479252 -0.320261427826801
2.266483155915320E-002 0.167337890334900 6.161341947293078E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
71.9053398574494 54.0305340710559 12.9428367380699
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.8636182186684 -65.7267607888020 39.4790249707602
**************************************************
Configuration num. 112
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.802019362448190E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26993402568729 -5.423297528236253E-002 -9.876159400769337E-002
-1.240420806641330E-014 4.12359830688658 0.132820103094725
2.092709257574516E-015 1.411603816129240E-015 5.46405471286361
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29774728459201 6.192817059068820E-002 5.32773834722866
3.34660200601876 2.10263363763045 1.28671907808724
1.23519480337558 4.07968027265031 2.69914070603196
3.42440841052106 2.04376856179043 4.04101985408424
2.64735179436900 1.22259127829327 5.33271991093820
0.481058316026715 0.792125221565299 1.24408841439470
2.05514884346065 3.19320987517656 1.22537495750202
4.18735783090818 2.87387554638840 5.38785195689619
2.71202305004241 1.04567089914518 2.58503956357873
0.471768670256070 0.881371553272670 4.02033637065107
2.01923014168336 3.25895269712442 4.05617061700778
4.04184417852478 2.88930257914205 2.66162985953216
1.29159283925815 2.23405680141586 2.64355233627555
==================================================
Total energy (eV)
--------------------------------------------------
-90.1433389502031
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.293513016137906 -0.934236620315384 -0.680114613161557
0.465272979344249 -1.80196963869038 -1.11618356583699
0.836088807264543 -5.207379589390509E-002 0.745146023962457
-0.617490405280823 -0.452880873460724 -0.346532743020307
-0.731400513794063 -0.750721520155794 0.516657556165536
0.243202428483280 0.443305924176465 0.462776385836813
-0.692868365112212 1.81532868267740 6.120408883436064E-002
0.229310432483190 0.108569832097404 -0.271531165138878
-0.455392271350953 0.820942281257013 -3.658847970606312E-002
0.495380345235715 -0.530928588463665 -0.161851424601747
6.441328672961907E-002 0.477023881627603 1.05964727228096
-6.104292410226370E-002 1.12255030133190 -0.197499848195083
0.517956805738255 -0.265799760020406 -3.710907241219601E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.9220131298038 -1.886620300022732E-002 -27.4025250045477
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.9591626017694 -62.2849918973048 32.9062542156138
**************************************************
Configuration num. 113
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.853853528991373E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28234607991788 -3.648869139781331E-002 -9.325385367787378E-002
-1.203463304647749E-014 4.13834338670647 0.131120333255476
4.025376360206309E-015 -3.435824283688141E-015 5.46932069117492
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32666343185417 4.12554736177617 5.45314502810561
3.36120875634204 2.11124540290467 1.30226611778380
1.19494912322756 4.12285692982522 2.75090003673709
3.45657504511044 2.11195827943907 4.03023025858963
2.65661053392484 1.19620712279664 5.36525393388395
0.547329705584266 0.790262082491639 1.25363504479478
2.08729128485574 3.24351437643053 1.29396718154092
4.24155886000839 2.89093815319428 5.46136903594579
2.72219506085236 1.06830504851837 2.61807034806975
0.421856717370670 0.790235920545733 4.00561082635347
2.03257387025385 3.28778263318616 4.06626819240531
4.04975514546802 2.90222423682403 2.63434878222416
1.47662714687789 2.31249278525735 2.55506260940399
==================================================
Total energy (eV)
--------------------------------------------------
-89.8796264345860
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.365529980659411 0.488016197816894 0.861013896890212
7.301406084471723E-002 -2.41057631899334 -1.39509449540662
1.31724206803449 -0.103022903299655 -0.558085111657117
-1.24525163223824 -1.97002299580446 0.835364830181248
0.113946122686168 0.777355273255798 -0.377187857424095
-0.737254915800862 0.777064828210945 0.438923496439557
-0.123759757866488 0.977390058719681 -1.39748591117517
-0.449452537102071 -0.548240414768510 -1.75597571546558
-0.506695130127309 0.840539118328750 4.484792752587988E-002
0.934457609120820 0.572466728945571 0.419599072493925
0.457024309963158 -0.229858986892790 1.49012684539160
0.871941953565736 1.15040104868621 0.991507011983668
-0.314028267875400 -0.321093043857305 0.410318753311131
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.0935092448440 -8.06576803011171 -25.5299182348522
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.22653860968675 -58.0524235571715 34.2947251287700
**************************************************
Configuration num. 114
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.947461818244974E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29901391551321 -3.741730419655637E-003 -7.515467583766061E-002
-5.597897272699698E-014 4.16506948256363 0.128906358897540
4.787689783153065E-015 -3.325298427941030E-015 5.47840650583799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31908568255760 4.09488202970492 5.56359508842023
3.38005529111108 2.04376850158257 1.30320881973014
1.14909295244595 7.745916402293546E-002 2.71729125205801
3.44416396687712 2.11213524245212 4.04550837370695
2.67079151691990 1.19773808184533 5.39941676755884
0.517792099797302 0.885638091910664 1.23993502849072
2.09285089411621 3.25918630154239 1.38475341726731
4.21476431204122 2.89055743637293 5.32590887816471
2.76232046677619 1.18513733187551 2.60446578739693
0.412768558471523 0.773849550281496 4.08743903972146
2.03794319617635 3.33472886116798 4.14714727459002
4.17344853373858 3.01970249936772 2.66728986452862
1.31821307286764 1.87442906485578 2.88663932514618
==================================================
Total energy (eV)
--------------------------------------------------
-89.9467565611603
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.623160616144875 0.777655405129315 -0.594529969015233
1.21601836319814 0.912818066768810 -1.92339922269383
1.08692957524177 -0.135907150728838 -1.22304736004681
-0.422132683572130 -0.674040976806275 -0.137388423676859
-0.828843561888129 0.108982602935258 -0.309335585081605
0.147920257541164 -1.20619617636507 0.459660014397276
-0.862106031838778 0.779030951067641 -0.242120446423559
0.469166523955825 0.452366877338151 2.31723758817418
0.647105628915862 -0.666045892304521 1.43573695693921
-0.165557658101838 0.614508877563353 1.46874874338502
0.563355178037639 -0.238361941478868 -0.930853028507422
-0.549630464989983 -0.700673370109958 -5.418672628770218E-002
-0.670292307601856 -1.758833992857126E-002 -0.267353504018667
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.5165187230650 -67.1901641795261 -65.9104713798922
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.35521854450423 -50.0252114508271 -0.617016090332979
**************************************************
Configuration num. 115
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.947461818244974E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30035642825875 -5.451175937306055E-004 -7.415430498188058E-002
-5.600395636098877E-014 4.16679057154242 0.127738548493984
4.338355322706326E-015 -4.156909721778635E-015 5.47941330298129
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31394167804671 4.09853151819664 5.56859807184568
3.38279066989645 2.04150871745280 1.30236085355987
1.14814030880259 7.427345224960473E-002 2.73223464871061
3.44217991290305 2.10961121796265 4.03950366073676
2.66263178667860 1.20436003400935 5.39118683333419
0.509705373311405 0.888960159612697 1.24857505674965
2.08632904632959 3.25461193867501 1.38942561023386
4.21769112521527 2.88860210428250 5.32311890230091
2.76680280370478 1.19461566228315 2.60509840478253
0.430968923623347 0.774282837854775 4.11048927543581
2.04910346379344 3.33362143545554 4.14847280962308
4.17257220310855 3.03784259936279 2.67137083706595
1.32379569031097 1.83228416817060 2.88547827876023
==================================================
Total energy (eV)
--------------------------------------------------
-89.9366238710973
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.480438786155248 0.613436486061247 -0.510354219169717
1.24322709464528 1.11483832854540 -2.14308013389541
1.02503940995071 -0.265810914824523 -1.36604810906839
-0.286934466405423 -0.432169948568696 0.109790846294928
-0.727815453781624 -2.826964971999628E-004 -6.338566854438889E-002
0.248700772790493 -1.30666206788239 0.322212242408673
-0.824819707387745 0.906175097295175 -0.281486557170538
0.424742280516852 0.470088810706994 2.36076873795697
0.800112911686156 -0.724558986317753 1.55198330719088
-0.491410579507236 0.691450102103168 1.26721493406067
0.362637086940601 -0.163649608278383 -0.964100320121315
-0.505416295048632 -0.986360935116165 -1.634714404623782E-002
-0.786780175845830 9.192310994459699E-002 -0.265905712354578
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.4557553268980 -71.7843189242305 -64.3271370616273
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.3794003117886 -51.9942673177247 -3.75268948655596
**************************************************
Configuration num. 116
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
2.939405149694998E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30564600621174 2.654248983305835E-002 -6.971648219422044E-002
-3.859010900089250E-014 4.17481024912600 0.118911305864437
4.358104219366639E-015 3.620038670552409E-016 5.48864826620784
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30597988930248 4.13468825374822 0.108351046057934
3.41195029481202 2.03880741395703 1.23519702688629
1.17328018586437 3.497348698992785E-002 2.72893929374191
3.45080741560564 2.14287035800346 4.01003174919426
2.59854788815856 1.29668125576045 5.34705355605685
0.463679760475813 0.806944392570568 1.30616149234247
1.98922736683564 3.26661155575564 1.38441313588392
4.21732213242553 2.94325254422262 5.42469693320895
2.77960998228810 1.23506610891125 2.66362412604179
0.461657260530519 0.823404334048270 4.21313546352429
2.05204054312022 3.26055566557585 4.06368933791192
4.16836638205800 3.11458178889372 2.73011489132855
0.983504659606359 1.71711136508620 2.84894766083032
==================================================
Total energy (eV)
--------------------------------------------------
-90.0611246850399
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.566305581268785 0.355691174819650 -1.47375919441358
-6.553679980881483E-002 0.790130741957091 0.293739788033996
1.06691050752190 0.209418836669845 -0.139640051249341
-0.404620045304165 -0.107437608336453 0.900878450313366
5.354225573904003E-002 -1.11710870160858 1.29649248349358
-0.215960687364584 0.274084118310430 -1.42512245582222
1.19560967118405 0.237528778543403 0.295355252721145
-0.378680160233068 -0.287230624072213 0.377312322287808
0.244285771587008 -0.148145390732950 -0.459036401275958
-0.240286429631670 -0.438398785983598 0.344484263696734
-0.611518640846055 1.62018208237334 0.775732619032090
-0.543988963992779 -1.43100913457116 -0.464166743963609
0.439495349614384 5.031879175478262E-002 -0.321065189048018
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-63.8992282458225 -81.4444405327393 -51.3351484635317
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.03465309779412 -56.3309201679990 24.1715386237964
**************************************************
Configuration num. 117
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.019828171150587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30550414604639 3.502620409393382E-002 -6.894767826861901E-002
-3.844555125528020E-014 4.17750047061719 0.117601577772073
3.580348313135739E-015 3.821471573515358E-017 5.49040285601661
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31889823314073 4.11790590758212 0.105017529074982
3.39912043763385 2.04464626197366 1.21960579546053
1.18216984487655 3.903767359564909E-002 2.71835388838639
3.44509368403304 2.16445715756971 3.99876354513641
2.59052422900157 1.34188080817323 5.33515664610686
0.459095154290858 0.770079884784269 1.30309209196233
1.98180714439964 3.27306340927205 1.38967497875886
4.19768093422729 2.98248843437584 5.46641674967701
2.77854181169651 1.22880148727696 2.66408806002105
0.463036229507118 0.829783920946974 4.23055821575206
2.05759371057169 3.24274820608780 4.03718472021828
4.16327820432055 3.11246768050932 2.73377793984288
0.962453534357470 1.62296832126392 2.83571111579157
==================================================
Total energy (eV)
--------------------------------------------------
-89.8180399590492
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10467861721847 0.778968727326259 -1.62295437014655
0.206180352368122 0.660134932289252 0.861159240947816
0.802262194183992 -0.517076874207108 -6.931793841730845E-003
-7.628271904836482E-002 -0.381847007029267 1.07072793216720
-7.647154914874155E-002 -1.82371515954623 1.45669022880781
-0.515575053634049 1.03364928597463 -1.76374333623144
1.57127753132115 -7.522812434064649E-002 0.303210970074524
-0.160309340592566 -0.600874082544748 -0.490118807546203
0.303598672566055 -3.004972944635454E-002 -0.680453019635076
-0.184910212225297 -0.582525719665743 0.393790685397001
-1.09009415494848 2.20007210285751 1.14158976508414
-7.452916093342349E-002 -1.27743783180775 -0.421816241863260
0.370113611818652 0.621546416963596 -0.242178763477218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.5003198087199 -71.6016960857126 -36.0918592423606
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.85597390233249 -55.7232153408799 26.1620955860271
**************************************************
Configuration num. 118
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.116092997688980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30621356034658 7.425148262786513E-002 -6.862775524088637E-002
-3.767107005036380E-014 4.18704435808854 0.103897267637927
3.355573471116383E-015 3.685811837260090E-017 5.49168939004705
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30468743668263 4.13406082135842 5.53618102583299
3.38948119941675 2.07923008500648 1.20672876411251
1.19765712391245 4.847478318751828E-002 2.69548786654966
3.39789743274069 2.17472154802896 4.05582020690010
2.57950048012534 1.26165853963054 5.43339194851950
0.470118394961945 0.802243343821531 1.20888091270520
2.09854319588497 3.31729931371254 1.41541139632989
4.15999698890395 3.02956190988782 5.48064473660785
2.85247389649964 1.23237394619937 2.66894714411550
0.387221857116205 0.785822230928557 4.25346137732994
2.02501947414635 3.35049638207062 4.13685466440843
4.26061634618694 2.98371931335567 2.74821434218677
1.05977689356369 1.62440206951338 2.74323337246675
==================================================
Total energy (eV)
--------------------------------------------------
-90.2932073386164
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.747002020098675 0.562951366090042 0.547898559131647
0.717884319132829 0.245475244940130 1.99749826593492
-7.717811055357027E-002 -0.711566852079354 -0.138619751268761
0.802926828022376 -0.707296592614124 0.481031966947260
2.560837199586023E-002 0.268991461776579 -0.688576370284500
-0.344605854049665 -0.309595157002751 0.311211998108745
-0.772142081670403 0.576482377182966 -0.393009353032859
3.835342162609680E-002 -1.10187946674311 -0.682840157196900
-0.694579516389478 -9.334127035823728E-002 -0.106474443162010
0.187795477417727 0.203028109068010 -0.495332461372998
0.586596861504540 -5.536488254489168E-002 -0.425219021340279
0.160205767497491 0.893264215224574 -0.609308786054760
0.113864306914475 0.242995392125613 0.203051284249224
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-58.0003084724384 -99.5473442253232 -55.0631321909259
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.98062177510253 -31.2084684991766 25.5863691063159
**************************************************
Configuration num. 119
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.116092997688980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30623844596937 7.742390719878930E-002 -6.776003235031006E-002
-3.741942144834587E-014 4.18663744323426 0.100888829399347
3.335055414313777E-015 1.193258219717952E-015 5.49167893301757
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29558381389168 4.13819968782407 5.53626878133668
3.39242989640441 2.08098840356966 1.20884160878450
1.19348259136908 5.231124820997635E-002 2.69233560435101
3.39888564714450 2.17557127772199 4.06551394895323
2.57587830399981 1.26166483740952 5.45059350038476
0.476856270448764 0.810566001938286 1.20703279502019
2.10717409082675 3.32308986235596 1.41348081416726
4.15205334021796 3.01851979787259 5.46760195941928
2.85536083175919 1.22926345107514 2.67075099246986
0.373419916165223 0.797893182935471 4.24078441845089
2.03357558495538 3.36230569133477 4.14250333712393
4.28050212240190 2.97511113455078 2.73745582607648
1.03077504304352 1.60661303778402 2.74118168087918
==================================================
Total energy (eV)
--------------------------------------------------
-90.2850128537416
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.561477638423595 0.565415473644546 0.343944703987049
0.542287408640219 0.240487054929135 2.15246911383591
0.215985471467492 -0.976427402380029 -9.588537402119232E-002
0.627974772726582 -0.730994556186742 0.128869476349453
-1.983434366642111E-002 0.251674810734235 -0.996883440037046
-0.515058843294792 -0.454634582914355 0.163524516019333
-0.927439075148778 0.587350129882565 -0.371154712302888
0.359806789119359 -0.692497844722870 -0.487562656067119
-0.787969156293016 0.117130066058438 -8.011716486409462E-002
0.505245013323831 -0.245617900435004 3.275693110636758E-002
0.374982133050720 -4.910127504755055E-002 -0.535468262322445
-6.964224842637984E-002 0.935864898315744 -0.475039718999995
0.250932734556404 0.465421885208514 0.225020254595563
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-61.4830438946017 -97.9217311036401 -47.4016756477620
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.96886196909528 -27.0954230687363 23.5712193534901
**************************************************
Configuration num. 120
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.154037682918252E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31139943366256 9.616148248950515E-002 -6.158603174501783E-002
-3.261321138622313E-014 4.17933232456308 8.218429576534633E-002
3.609386448997385E-015 -5.271411416203893E-015 5.48767695480639
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21535464957368 4.11997857029640 5.52435555698306
3.46894944799095 2.08129499292264 1.26846186708418
1.19890491455464 4.18014271699377 2.73801462031036
3.41250662342577 2.10099414931906 4.08255754198656
2.54485990100026 1.28621229533685 5.45034527146171
0.448296969697151 0.870754402518102 1.18065298330522
2.13107123770182 3.39873538542443 1.31778424413607
4.18881673838573 2.94468134097597 5.35665780009618
2.84873437778752 1.26186523985609 2.65658060063230
0.340941425805361 0.837315364335339 4.18303367360722
2.07320881193837 3.40694029118072 4.12971002709143
8.331536173213945E-002 2.80835281111908 2.70940205392644
1.30292157899991 1.49759660732530 2.85103432044142
==================================================
Total energy (eV)
--------------------------------------------------
-89.9513345023315
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.512908519684214 0.866541766665836 -1.46643665532258
-0.803469439750057 1.05541193073364 -0.669363516268607
0.240264277822649 -1.96630209182604 8.297361159200158E-003
-0.512447766861016 0.421466161232729 0.127140065701217
0.414007439625855 0.553228839954257 -0.672646553145083
0.226588610086803 -2.11554607902255 0.706923781775966
-0.594913200390112 -0.258696214498524 1.26758013437591
0.863000203210142 1.26803798218972 1.52671443819583
0.167122282133658 0.484797821554985 -6.917246536905045E-002
1.11404087347937 -2.22546419367223 0.719304551667935
-7.822426282198294E-002 -0.189925171319208 -1.25864300229125
-1.19112533118423 1.45969092325497 -9.051254051133797E-002
-0.355159595828466 0.650672348290502 -0.122340296795097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.2756231378079 -36.0995385362629 -46.0656122284599
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.3850699097949 -26.0591065186970 2.21777023683290
**************************************************
Configuration num. 121
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.341353265749498E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31295529020496 9.843763311344710E-002 -6.051949378271596E-002
-3.185808713923427E-014 4.17840488951534 7.826231986043480E-002
3.640168359909646E-015 -6.125980342102209E-015 5.48766865496984
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.21268935460283 4.11182058962742 5.50901976965521
3.49159466390067 2.10148120909687 1.28300011245398
1.21476832964772 4.14729701285449 2.73656562480911
3.41078943986018 2.07624162427846 4.07539446194919
2.53865610581517 1.28673107139298 5.41861457926358
0.444273489094876 0.883308101230889 1.15788443348599
2.11243604656617 3.41240666222663 1.31139889695361
4.22155927280002 2.95539237996924 5.36953309983747
2.83181174204055 1.26064847739429 2.65162875219481
0.357771143828365 0.818818328968037 4.17410322583708
2.09139948460613 3.42570204853796 4.10559839447688
9.914818524072806E-002 2.78561913162190 2.67186366403747
1.41127717299756 1.44704124888552 2.71808891861661
==================================================
Total energy (eV)
--------------------------------------------------
-89.8814434703841
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.323706501087409 1.23723837977976 -1.29429683576258
-0.819907564221415 0.754148428196836 -1.47333667120947
-0.540339160196473 -2.10346576155358 -9.597593455921927E-002
0.109072611174913 0.613027585920871 0.840328915136118
0.755980877888308 0.914496197873904 -0.182988777295338
0.100373861235880 -2.32692668669100 0.675398845068261
0.131853822865278 -0.654675483291725 1.27635419725256
8.411151930094221E-002 0.718751878422140 0.724270043858669
1.11430323197552 0.926728943030409 -0.123522421800363
0.757790475674430 -1.66977865665537 7.265650805478323E-002
0.168584765349423 -0.773037132681309 -1.03817160706981
-1.35495266088046 1.53637466475458 0.547017579287074
-0.794329264557405 0.831164184932680 7.513412228587213E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.18023744461124 -16.1922897207499 -44.5678058344167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.94855548607692 -35.8223599364604 11.1335995477382
**************************************************
Configuration num. 122
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.490999035912773E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31539325340839 0.110431159670071 -5.045362287750376E-002
-3.403746368262931E-014 4.16746821244932 5.031100494771105E-002
3.798636188086672E-015 -8.404256687879294E-015 5.48670297437471
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.22572317127955 4.13045006095012 5.43164312962458
3.52983631117540 2.18614051636238 1.23774512076758
1.27829681399977 4.00797742204846 2.72636278705166
3.42947159032090 2.06971183794360 4.04441149769344
2.58202668997986 1.34344204416612 5.36602040396648
0.396924536026803 0.763934293896089 1.11449739865795
2.04313944846820 3.35758469007732 1.33128497093789
4.24308761579314 3.00958950636309 5.37214308840170
2.89108522389948 1.32358814280696 2.66104013475008
0.487524747523326 0.748709886126057 4.13729256986733
2.22089893114757 3.31607967368769 4.05049695162100
4.30281380478808 3.02009840736488 2.63905676452618
1.35530791102539 1.40239029604633 2.64237348698927
==================================================
Total energy (eV)
--------------------------------------------------
-90.1474203439916
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.64268257522423 9.379819944324509E-002 0.945501745303014
-0.794109308149708 -1.27272619578275 5.410458292849016E-003
-0.513478802006535 0.736668759845260 -0.211097127024376
1.37384655086008 0.425217445663261 0.947835466476250
0.311585600234450 -0.530073061172486 0.718828666987403
-0.426218964498321 0.844608625934389 1.14029687670898
1.57859256856746 -0.610567229262629 -0.592742216609537
0.224117599682332 -0.679358425225210 -0.200814379845669
-4.954679418849230E-002 -0.542248954394214 -1.36084011919623
-1.06778063741274 0.554060031662023 -0.734218669055545
-2.29732803463321 1.52327419375378 -0.380651603337933
0.122574067069561 -0.323088215173560 6.528581418061206E-002
-0.110093273298196 -0.213784121006317 -0.352961461960971
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.4141183174593 13.6967932856787 0.588665411139945
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.03983065203595 -28.0124265322038 28.3528131929356
**************************************************
Configuration num. 123
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.490999035912773E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31532507426906 0.111279232445136 -4.917008958587261E-002
-3.402620155581248E-014 4.16595017507580 4.755863437288577E-002
3.885840716145622E-015 -9.036494272200119E-015 5.48659462983267
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23130548989369 4.13069484993208 5.42541324823825
3.53399332666083 2.17745787835005 1.22822446105840
1.28214158833149 3.99480667692256 2.71852138048321
3.43519827518352 2.06717871403836 4.04670802678585
2.58203999703925 1.33915848562326 5.37449989826750
0.392923805577412 0.754585855912182 1.11488681126292
2.05525188705516 3.33892228581016 1.32239977706870
4.24439759920216 3.00043825782392 5.37613640956580
2.90554328575623 1.32023034605864 2.65136255861178
0.481658534462458 0.743380779139275 4.13844812237859
2.22490021579688 3.29471311012556 4.04179484197569
4.27846930052702 3.03934186906190 2.65856919803095
1.42129519989047 1.41606825236969 2.57691955457200
==================================================
Total energy (eV)
--------------------------------------------------
-90.1451426137869
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.59351781292092 -9.577940927265606E-003 0.971612520234711
-0.773133819709382 -1.13346419982548 0.353619342826137
-0.685148655669588 0.874188956718231 -9.345424933169984E-002
1.46388953329261 0.308459077808028 0.760081895539502
0.284559381363459 -0.651375031242305 0.471662742798347
-0.238018041217954 0.734331394605506 1.06071760981821
1.17316518256793 -0.343044458038224 -0.495548079518982
0.340878247535653 -0.540005979404251 -0.278253595182711
-8.309621928526384E-002 -0.590322026433515 -1.11932487744338
-0.740975507520321 0.568191443398040 -0.954740498539774
-2.58274945901917 1.85667971929979 -0.240367250637738
0.510226187035432 -0.526820232129390 -0.345355815597356
-0.254510547986694 -0.538029882390923 -0.103769508965287
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.1739873658271 9.39191246629402 -0.455359770771812
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.47822847604942 -24.6787201128533 30.7126040109479
**************************************************
Configuration num. 124
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.589822153215368E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31683573287783 0.112983407081174 -4.646560918924177E-002
-3.450114547885257E-014 4.16267684324966 4.245160665684246E-002
3.957599939112310E-015 -9.292097762952853E-015 5.48643707061170
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.24645022400612 4.12770866776106 5.42386652661788
3.54210588917705 2.15936137664116 1.20002230277619
1.28272660869507 3.96474247674768 2.70901176333942
3.45140806156004 2.06584981089578 4.06493742104678
2.59872440296184 1.31654907591354 5.39761404001766
0.399997083175371 0.759848761268202 1.12666713383118
2.08934684094063 3.30362618228119 1.29500007664656
4.27236508938110 2.96953892799039 5.37142256565896
2.92936630901561 1.31297212984838 2.63122052339884
0.459109204565981 0.722559104245126 4.14664729964252
2.21199411700508 3.26836649258971 4.02506215870440
4.23644201355189 3.07481322590171 2.69907459243776
1.54776861678150 1.40608069429185 2.46396830981155
==================================================
Total energy (eV)
--------------------------------------------------
-90.0921713005487
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33486860472322 2.956594074355734E-002 0.725540307317491
-0.718929121693263 -0.901054675850144 1.41186165706921
-0.923938567021858 0.910867962267053 -8.091491685126973E-004
1.31530627534573 4.146899152620682E-002 -0.307247565920164
8.690240928074298E-002 -0.617487585285635 -0.171102768819594
0.216463400512774 4.434821041756198E-002 0.583349719486923
0.262736401388939 0.205355555289950 -0.147047782491609
0.205890621267450 -0.101476907778574 -0.102576555531582
-6.431613318002541E-002 -0.304131861362674 -0.499689568688262
-0.119455429231285 0.770065769213300 -1.04306915678835
-2.33526860655796 1.73609706309110 0.316015104822360
1.14447071368429 -0.949899960899234 -1.17780575158178
-0.382394090052220 -0.868928023928280 0.409586719089778
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.1653982351202 12.1556537959437 0.372242642535373
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.6502011566801 -19.8575844008091 34.4303867555953
**************************************************
Configuration num. 125
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.744215446616447E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31845189744091 0.114305533802556 -4.289032160946114E-002
-3.547530482946099E-014 4.15946030474479 3.723453522100328E-002
3.926675468259488E-015 -9.352326399540610E-015 5.48629371113987
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.26820126576984 4.12278897914928 5.42297731583872
3.54892134809079 2.13810934075062 1.16841671718349
1.27465262846262 3.94119654372530 2.70510129797766
3.46642445170619 2.07031381218385 4.07470755584187
2.61619084731153 1.30182280393662 5.44028823567897
0.428992100934380 0.761656854146568 1.13925216775698
2.11416192823659 3.27524312988596 1.26371650956120
4.30074813879825 2.91736750723624 5.36235751835428
2.94152442385858 1.30869496752348 2.60101576016305
0.442212415144419 0.706566812170531 4.15731195917916
2.16452602087720 3.26053167721964 4.01117722409839
4.20594875924869 3.09727594814219 2.72486721545588
1.62609344084208 1.26928095174540 2.45145104587083
==================================================
Total energy (eV)
--------------------------------------------------
-90.0157696516158
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05568591329966 1.971834565583386E-002 0.562731176842667
-0.771501285110005 -0.755848584306507 2.51707180080378
-1.41043085305340 -0.148908770581508 -0.262459629351048
0.820648772940487 -0.193570406412046 -1.17957895856845
-0.176216451223363 -0.783798589816559 -1.48414468543423
0.187658749788753 -0.320341786060105 0.338809106709514
-0.323803672799966 0.558639742633908 0.294311397803442
0.203092954733270 0.880875054989727 -5.166664065526542E-002
0.218844780881261 0.135517127920291 0.293389731006364
2.870938685633693E-002 0.965865262109745 -0.895487933768865
-1.03246495800193 0.887751788538342 0.983519088730303
1.42567709258719 -1.29304279531699 -1.57039244905221
-0.213426085937385 3.275799794819341E-002 0.463937455208410
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.5367050614894 54.7184650048249 6.78751094161212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
35.9976071486457 -18.8348386599316 35.8529333613599
**************************************************
Configuration num. 126
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
3.911578558850980E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32179776312035 0.122543875094041 -2.424466536079248E-002
-3.392654646538814E-014 4.15083759023202 1.142116955980827E-002
3.902576078192318E-015 -9.512006652339126E-015 5.48132401734596
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36857508201139 4.10065694915844 5.40866424396352
3.55483595196574 2.05203950060706 1.21059720660900
1.15012730934474 3.89903676559940 2.67410962684324
3.47614367685146 2.09298513841746 4.06111068431780
2.66467492912776 1.23947433632520 5.39016732567661
0.534676339834782 0.720286598751382 1.20580471467933
2.11987148437070 3.23225726482039 1.20798649403641
5.163400857790005E-002 2.70930800807219 5.34766922569867
2.94576161613509 1.33034353867205 2.54725217630185
0.367538973586611 0.689572049341372 4.18560914587123
2.03022767576428 3.22804111783281 4.02863105488587
4.18109175998677 3.04143696720100 2.64742505322842
1.63439875778722 1.25446455789549 2.90747773215999
==================================================
Total energy (eV)
--------------------------------------------------
-89.9386459764705
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.693484517612958 0.533148692462466 -0.134033161238527
5.275094677083256E-002 0.864149687787257 -1.13580749727198
0.746785315709913 1.75766955127164 -0.877849564616444
0.372848316120229 -0.613617135566633 -0.941359307512338
-0.570289412197843 -0.616068457920317 -0.646979737719143
-0.542995272691624 2.769072739085792E-002 0.425520397054086
0.141240173311902 0.241717726037138 1.34321146792998
-1.24291742251867 1.21672071237128 1.43090789699692
-0.938430539642099 -1.50072875119702 2.41800122846262
0.707627654219597 -0.358725809491986 -0.713271385667431
1.47381415191801 -0.120197638930481 -0.311176958266796
0.711987290845498 -0.807233238300506 -0.301449365957077
-0.229029832482377 -0.632020330535051 -0.557939937777031
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
80.2741961176576 100.140480764296 -22.7165206608675
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
74.2961517504900 -16.6213871183835 -27.2367008822870
**************************************************
Configuration num. 127
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.021007616123708E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32695687445727 0.130223563856615 -6.923739275072610E-003
-3.710493372942858E-014 4.14286077615901 -7.402422523605850E-003
3.780688544985474E-015 -9.734606365075476E-015 5.47617845824388
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40478470837080 4.08532414723860 5.36083826487433
3.59122687235977 2.01392629831072 1.25199747445557
1.10642339205492 3.91955864467421 2.64722632363515
3.53172465992692 2.09541747109907 4.02255079691298
2.67675491509111 1.27436886559232 5.33250184071745
0.574063525756922 0.673962595539975 1.19628294871565
2.07451969799570 3.17629386825586 1.25241539321862
3.232586048779269E-002 2.69720319832754 5.40878527991665
2.87923768614830 1.27267752372434 2.69792273367249
0.393569627590353 0.702491446998526 4.16199838900882
2.07683979752392 3.18151921853488 4.03945617595120
4.28530361194958 2.94160326112169 2.64844710062143
1.61327960403800 1.21456354923047 2.68200701525108
==================================================
Total energy (eV)
--------------------------------------------------
-89.8794303144464
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.103899424264846E-002 -0.119749922265924 0.270663678265810
-1.54767924310677 0.203701458950684 -1.13307245651502
2.35033898079962 0.237776286197036 -0.118525008155532
-0.492533970143092 -0.197517550754124 2.06495165482038
-0.639989264976916 -1.83199512441821 1.32275987331687
-2.30851512053486 0.979134555252991 0.185193498681163
1.27895362081930 0.474752156753917 0.866653494298395
-0.615464295881245 1.37603397003623 -0.246917505106282
1.47125438554439 -0.184118363072582 -1.77812817697064
1.29806141392235 -1.27239244548163 -0.580236231984183
0.279862000818070 1.24062312281137 -0.976542978096024
-1.14409028530981 -1.25949903696197 -0.160232061045584
5.941342325278460E-002 0.352093598426443 0.291633294718411
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.1336567945456 129.008552165324 -25.8467518082528
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
80.3951628871534 30.5832400170080 -7.36245573131602
**************************************************
Configuration num. 128
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32831157039667 0.150487446316186 1.739120604508850E-002
-3.473031983236307E-014 4.12485529602107 -3.079943858529566E-002
3.788362685081666E-015 -1.005954045861816E-014 5.46870766980187
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49734795383359 4.09075081073846 5.35082832251036
3.48764606780834 2.03413051965903 1.20968315318733
1.12911063587777 3.93921728466455 2.59683391768602
3.52420319697699 1.96101657881785 4.02971983451099
2.60138731563461 1.25110378647850 5.44898967967957
0.410105047798004 0.715088171488630 1.11087935284860
2.02739686356088 3.20895168294244 1.32407075239315
4.27852684777204 2.93114784668717 5.34826288424568
2.84786074496559 1.22652113445636 2.68718034572965
0.473785656299198 0.607208603067449 4.08359750740411
2.16175551063948 3.25939402698111 4.01043104778265
4.27439208153312 2.82005400483564 2.63353628697285
1.50445145993298 1.35890407486941 2.64580826891642
==================================================
Total energy (eV)
--------------------------------------------------
-89.8277166561561
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.16023114608028 -0.731566257016469 0.277108837288004
0.985274980476798 1.24673717565164 1.27828254700288
-0.563484552257883 -0.710750304690335 0.705609688178920
0.767507666669960 2.27769026189143 0.958503774985697
0.338784107062669 -0.381756302929424 -1.42069618878196
0.737397419353735 -1.28835619411458 0.336011566797318
1.56694234755210 0.108817840387791 -1.18519712362355
-1.21064030175241 -1.58610420384815 0.216968317467694
0.592975588786897 -0.789424315295015 -1.10977222450907
-0.866305139841963 0.858353650998103 0.835557092056516
0.210110382491006 -0.612485556705419 -0.481152763225350
1.10876224230074 1.94368546583457 -0.142879978165896
-0.505724415926655 -0.337989283993567 -0.272598633812633
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
64.6458802792604 96.5415813903270 -24.8753359119439
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
30.5418824429428 43.6042467581720 -6.53335220198104
**************************************************
Configuration num. 129
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32640748209995 0.174284102862562 3.492663240786972E-002
-3.093908060079556E-014 4.11373288683239 -4.525070878262009E-002
3.630983498680902E-015 -8.346538515307275E-015 5.45588990252899
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43318052425202 4.08488204272506 5.30193098672265
3.42371877194785 2.11699630938679 1.28597574075956
1.11996569866318 3.95019965015876 2.57435095250954
3.46989600903583 2.01519524615425 4.05694390290892
2.62017624533505 1.19314811259602 5.39952364775212
0.397337974799273 0.717885465184615 1.09877259987837
2.07971621612392 3.24443962847249 1.25781545519454
4.18198868895449 2.86256050811013 5.37775402840019
2.91097355415860 1.15613911935257 2.61159775218571
0.436155457540896 0.570868012703819 4.08866507061218
2.25738471481299 3.26326442176122 3.99808486512787
4.21651267949022 3.02492713684594 2.62945368357952
1.21188489748598 1.52636280246239 2.58450659318331
==================================================
Total energy (eV)
--------------------------------------------------
-89.8854440249092
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.34207836043214 -0.115428079379834 0.711955764248983
0.995888135588838 -0.959204865015977 -0.965371297638230
1.28303057535252 1.95061295065825 -0.154902944861482
0.215866287994540 -0.193177460120989 -6.037045683676430E-002
-0.257501623366924 0.371535972739537 -0.523231430273783
1.29166126066015 -1.23970946092331 0.698770217060052
-0.493265452532090 5.068830211614539E-002 0.388791612094671
1.18877013220851 0.585293045486402 -0.198805176603603
-0.486761787162886 0.954125973445756 1.10669860534398
9.703335633531909E-002 0.966568905096650 -3.460443079851050E-002
-2.71657310562182 0.110708634042649 -0.885619703140615
-5.766157760811031E-002 -1.74525430415624 -6.724692200618461E-002
0.275040754502417 -0.731604971436256 -2.574833484421587E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5570960924141 73.3925639352102 -14.9174601118340
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.94204623878688 12.2309491548450 -25.1097211087961
**************************************************
Configuration num. 130
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32383698382850 0.211798935965265 5.457670388388149E-002
-4.080066018581684E-014 4.11129668029728 -5.370914900722316E-002
3.922095459325196E-015 -8.224905757066063E-015 5.44795130832964
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40271640953610 4.04799590117739 5.28078520124365
3.47969952718113 2.15841159850366 1.29471816543129
1.16632824657254 4.01037703812773 2.60835745142495
3.44684571959593 2.01766610147687 4.04844865898578
2.61016183550756 1.13739304709738 5.25227779014669
0.476924120231657 0.681569622408507 1.08802477117805
2.13163389526841 3.25830971284356 1.26542945010479
4.20240090107078 2.85318748387067 5.39837841760473
2.95018910904315 1.17627913979497 2.64819885836380
0.477010289437903 0.690011930463121 4.11084662502657
1.97357968037589 3.20788357393770 3.95659630401699
4.21615871269862 2.98726963461111 2.66438615546386
1.39920557496575 1.52707790260929 2.46574305336486
==================================================
Total energy (eV)
--------------------------------------------------
-89.8986692662697
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.22677376741084 0.565366657652258 1.01444469985387
0.535469799314543 -1.60381085422274 -0.360867743902810
-0.578030190075666 0.150560245204970 -0.535059512128876
0.609131573585502 0.631158577479796 0.293404660549194
0.488971348020288 0.994999851652498 1.73237210194882
-0.728882856458332 -0.262754548656699 1.40841909879260
-0.791311045155528 -0.284899558603986 5.922588442276721E-002
3.604101054241698E-002 1.48932496431454 -0.998362160960628
-0.532422820326642 -5.033318197951017E-002 -0.540606556176532
-0.653279981907372 2.460233746918147E-002 -1.40613223944007
2.27457998925648 -1.75322096985950 -0.960868225228359
0.909880893924941 0.763039246032398 -5.420951899484150E-002
-0.365182447864529 -0.667060719546309 0.339107448958911
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.1007065307679 82.4328164918067 16.6489467724872
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-64.3396413809134 52.2604664287868 -29.8210220232116
**************************************************
Configuration num. 131
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33627156699526 0.248786692371657 8.039183518158201E-002
-4.018822639389842E-014 4.12398361654076 -5.673412979817825E-002
4.181313735355359E-015 -7.265817559797164E-015 5.45225044316754
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39741490861845 4.08365047068915 5.31293524637269
3.54537281895256 2.10683898294471 1.29716873379901
1.20468432184561 3.97431445549273 2.54181690652349
3.50098647302609 2.10286685180846 4.07790314198333
2.64129648333074 1.21386513401389 5.39658932951673
0.375843724893267 0.661199143991445 1.10701502014887
2.10745577482008 3.18373539286607 1.27292952023052
4.20474920647094 3.01883123922607 5.37628807001845
2.88579522526153 1.25266458924089 2.64331684723439
0.468098996659907 0.661498882508257 4.02278770969112
2.00502325598997 3.12687129033956 3.96357164004396
4.30632499773868 3.01460836182607 2.70220147868479
1.53607987976443 1.43228053295320 2.54698143146066
==================================================
Total energy (eV)
--------------------------------------------------
-90.0935482297305
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.767435598523432 -0.178464426064098 -1.10065522249169
-0.692572706128500 1.00648314278260 -0.635480879766735
-0.948175308696176 -0.723417088807977 1.37265982658414
6.259737452141049E-003 4.613018202308965E-002 -0.379455945531251
-0.125667866183695 -0.208475420564469 -0.321376084218731
1.82719705056443 -1.05016495713979 0.117991763905248
-0.702150026203842 1.32059331431212 -0.458658327367792
-7.274102431244459E-002 -0.980392850146153 0.529708376945967
1.21331498158161 0.131986461591401 0.783677313358015
-5.463726342508488E-002 0.365922955598011 1.07934556610144
1.33090685190680 1.11993447853411 0.176822621911317
-0.549850925663618 -0.319056979941445 -1.09891550859807
-0.481849237668892 -0.530935714682267 -7.331712487936416E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
42.7985215867404 22.7334908845520 -24.3897407305622
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-74.8964099239577 48.9816962951381 -50.1352302237130
**************************************************
Configuration num. 132
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.141237574140968E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36189573435372 0.277882348092595 0.103234494709923
-3.728884173635865E-014 4.13305306478715 -5.957008865022288E-002
4.226182077913240E-015 -7.348240986444619E-015 5.45709763931207
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32807821101860 4.06072622196814 5.29485856759455
3.49402412902919 2.18287242355323 1.28459110407801
1.17943228094298 3.88474506321365 2.62374320425583
3.51499828797476 2.15937294319749 4.10634940984378
2.65965490857764 1.26550186943399 5.45488389567155
0.454868833001089 0.705859189182622 1.11392164315887
2.04397999088491 3.28958369958287 1.23879944974278
4.14664098983417 3.08296857103003 5.41374002150713
3.05239487660802 1.29914707844257 2.74394241232151
0.467584013765434 0.657939967440807 4.10186305541387
2.13718119979098 3.23258878651193 3.94710269443201
4.29477791346476 3.04740852619253 2.68447396774272
1.59331749787673 1.37219179518026 2.49009225425313
==================================================
Total energy (eV)
--------------------------------------------------
-90.0392527102363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.210582876141292 1.21753217100922 0.974829686737175
0.398791738474780 -1.41833404394682 0.384867683628656
-0.650267817473017 2.18474925658042 -0.868319271212804
0.293084542488734 -0.968121767053865 0.259365363327370
-0.254107770231359 -7.995728380260027E-002 -0.996043069879857
-0.711010906860223 0.551013224596024 0.477865838055062
1.18048786458755 -1.12306302234258 0.745606781627554
1.43888185745547 -0.269982656382303 -0.233006777931781
-1.63892358385344 -0.550725964835210 -1.34749077856724
0.274511845826138 0.440063357168916 -0.506841858001628
-1.11029878575729 0.645596004321912 0.639308632862249
0.610628485145088 0.660692804573707 8.851915537476629E-002
-6.573954240388889E-002 -1.29262889506725 0.376325878938973
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
55.5157862503633 41.0120938860042 -22.2953974967711
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.4092294145834 50.8821107986829 -47.3147852795038
**************************************************
Configuration num. 133
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.189447168477609E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37432277343037 0.288566362213857 0.115879043046441
-3.529592525188904E-014 4.13457513085195 -6.030838484901342E-002
3.957561248564990E-015 -6.719712204117891E-015 5.45692070368869
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27142429579024 4.05964542941238 5.30288994016471
3.53538380050759 2.18123065933060 1.29665030025381
1.14482912280984 3.88901518207209 2.64473448066641
3.53598280399934 2.15221075832470 4.14701970018733
2.68267188023639 1.24167531839942 5.40069995534372
0.476348387545393 0.729429358574504 1.15819097413743
2.07025309681751 3.30987268839662 1.23467297722184
4.17996939652419 3.05295143333613 5.38719856653682
3.08175094205004 1.32417989420699 2.73062902638383
0.475507126466656 0.718545465096138 4.10445950483394
2.12948835020700 3.28773810444718 3.99345926584917
4.31591355574289 3.05721689057224 2.70373871418932
1.81797655711663 1.08794245580655 2.63082808602168
==================================================
Total energy (eV)
--------------------------------------------------
-90.2002672495714
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.31781487526446 0.787682253571661 1.08881433691764
-0.583286315433376 -0.723057740895043 -0.165020255518232
-0.284260513636343 -1.591351483535541E-002 -1.06052802666586
-1.10779023062078 -0.749926193058206 -1.11365731297465
-6.591173208401357E-002 0.526776702993529 0.325288917576124
-0.646345327947161 0.289597667768476 -3.682631055619882E-002
0.818840194478535 -1.44361312953417 0.748727830557752
1.81849516408054 1.13387104382723 1.25673886200707
-1.56015089053214 -0.122634234117739 -0.666036716508029
0.136238672818331 -0.283558057485597 -0.341530189403593
-0.605133472838543 -0.541266116007327 -9.815527039862953E-002
0.247913821868962 0.468191789631782 5.400190129582878E-002
0.478174198081057 0.665371909979529 9.606212798323478E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.8993867804172 109.531040866850 -5.89969544846129
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.3527589846440 51.3981769759155 -68.3491853158296
**************************************************
Configuration num. 134
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.331397462051638E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37738532079810 0.291430451854712 0.118807947623348
-3.504737693447690E-014 4.13495859238885 -6.063086965770281E-002
3.864244484107108E-015 -6.979994364845640E-015 5.45671198699243
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25584883154709 4.06080365370157 5.30021714037299
3.54263352134035 2.16840763998863 1.30409068519402
1.13415456859169 3.89446981913676 2.64488026008727
3.53685373292815 2.14688485294293 4.15134181024092
2.70401940654530 1.24094178896376 5.38306025081764
0.478938006035060 0.734366623130574 1.16743830856588
2.07738662886127 3.30379065697162 1.24117036965660
4.18839530257029 3.04996411404251 5.38916733786051
3.07523630300127 1.33206432566235 2.72406217637858
0.473035690656624 0.728498136881596 4.11091780630542
2.13091536890665 3.29509160564881 4.01354176710975
4.32178811484634 3.05224456006756 2.70830262982381
1.90002274958865 1.06339382182976 2.68645273949555
==================================================
Total energy (eV)
--------------------------------------------------
-90.1859093008829
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57239613145757 0.376478333129614 1.40066797589844
-0.666746307048800 -0.103720131007617 -0.731921375123504
-0.154048191083100 -0.285972693189135 -1.08389534397657
-1.06709540166294 -0.251272652997848 -0.996960697757373
-0.440424680833470 0.335747985539895 0.798318215664053
-0.385779066020132 9.555910326664575E-002 -2.140884553095014E-002
0.605835319662714 -1.24276321187659 0.565093678279057
1.84453181479575 1.27724438912558 1.38344834602533
-1.16455895006843 -0.104009286553289 -0.299557062039466
0.186168316227246 -0.401932228553899 -0.590773264679365
-0.624065017094475 -0.688496060199337 -0.431465038779755
0.158105221333323 0.494385015094137 0.125376677660778
0.105523612290201 0.489494334876760 -0.116716381348127
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.8338574890958 119.640747045639 3.41459414839359
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2114935287840 48.1896131249220 -75.3284711321940
**************************************************
Configuration num. 135
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.511773078441988E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38044442994233 0.293913765829109 0.121226013665124
-3.630509278809647E-014 4.13533278788545 -6.126715740403423E-002
3.688065278690736E-015 -6.874152103657330E-015 5.45659818321856
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.24228583376824 4.05823221189406 5.29905378075004
3.55501588065943 2.15878541097274 1.31140866398928
1.12566466731329 3.89764735712210 2.64524867015953
3.53369121518500 2.13919248289451 4.15640049478276
2.72119062071340 1.24582989280336 5.38252771979360
0.473646896579981 0.740007960537856 1.18032283777996
2.08941775210273 3.29366324950411 1.24501242366615
4.20013606461778 3.04084244982462 5.39195198291966
3.06788143554953 1.33695923709540 2.72037130280553
0.475462215748822 0.739471044076175 4.11684328412374
2.13461841007163 3.30136486793159 4.02619244563032
4.32934776362499 3.04873654564781 2.71690476959519
1.97700369305803 1.06721414735575 2.74050361900960
==================================================
Total energy (eV)
--------------------------------------------------
-90.1151322517121
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.70798297907179 9.259407371864019E-002 1.70257670540688
-0.889541253932032 0.454265836545388 -1.14336986740077
0.176030459253948 -0.210835350560221 -1.12661631625488
-0.872002533164160 0.234417050997475 -0.816549645314197
-0.760203922218211 3.741186956848459E-002 0.967272055130730
0.122819582273101 -0.345411163524550 -0.195894142930150
0.266588998831968 -0.905231479849496 0.459423319887876
1.89040995090069 1.55793683292186 1.44487964839197
-0.580731448351274 1.929401196417059E-002 7.265650486189684E-002
0.165983210180021 -0.543956251309630 -0.690619727844631
-0.602183726774493 -0.809835862984388 -0.514271938182230
-6.808811748537987E-003 0.417057815689025 0.116019807888933
-0.637059484607955 -7.220458546972502E-003 -0.278146054693529
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
82.6768594054218 125.883318332848 17.7172136952320
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.95272826271823 44.2877795221222 -79.7477274104860
**************************************************
Configuration num. 136
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.583642179220903E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38357739604670 0.296246865682919 0.123748615883528
-3.631185143678464E-014 4.13586562283645 -6.191718336546505E-002
3.833041241512646E-015 -7.079432594168251E-015 5.45638782632440
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23151812155538 4.05796639210438 5.29699902236266
3.56555532499658 2.15160011554873 1.31713373376019
1.12062606708853 3.90472564121602 2.64579721897579
3.53215174909218 2.12773629326824 4.15668059432932
2.73561276717490 1.25250511240690 5.38843149550390
0.464843918566863 0.750330283492301 1.19172029140700
2.09259235720113 3.28814053021027 1.24155507275907
4.21726262026235 3.03524308200206 5.40005385209764
3.05211956215635 1.33949883253358 2.71484055738897
0.478049737693080 0.751266608025407 4.12635628961461
2.13442321488646 3.30456912103591 4.03661611418250
4.34167245558457 3.04629773348570 2.71695875069198
2.04138350294695 1.06375927596389 2.76533147579249
==================================================
Total energy (eV)
--------------------------------------------------
-89.9680754080296
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.74887228561561 -0.207030893753469 2.12337806846688
-1.11683646175672 1.06415848167416 -1.55880677999555
0.294175586515975 -0.432863401911828 -1.22274887920887
-0.658466154685979 0.916805890234660 -0.362047515912700
-1.00215574771161 -0.220877501552805 0.951719321835341
0.664293678509638 -0.849804673352240 -0.395957532503130
0.139105221356190 -0.682542842652549 0.466292906403087
1.70224961100044 1.67139179298009 1.18974216781852
0.569276324992799 0.395028148419293 0.395503140077442
0.139509803997760 -0.656473630761997 -0.947580376587386
-0.466410751843006 -0.884883569189888 -0.593893653606153
-0.343301298133735 0.238536217746006 0.269053158054585
-1.67878328765449 -0.361625385482803 -0.316518015917212
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
98.8510584946947 134.135192683388 30.2329178253583
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.23467587672687 37.8694249967735 -84.8603083869794
**************************************************
Configuration num. 137
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.694250016105736E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39627752547598 0.301218380388857 0.132152910272900
-3.886925653787049E-014 4.13887191723479 -6.572937563563112E-002
4.228411291943231E-015 -9.579107368605949E-015 5.45699994388062
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23840978516045 4.06156379546647 5.33931997169475
3.58139345334434 2.13460694772423 1.32823504745277
1.10014831539578 3.90124060810704 2.63350821567062
3.52588537138833 2.12096344163912 4.14583844485232
2.73198713441568 1.28437059255623 5.40511142825130
0.434696747961629 0.766393205196702 1.22767065430778
2.14647403850320 3.29014456814583 1.26310466187819
4.31004339726880 3.01567023686469 5.44867370890659
3.03451283718362 1.32848472878799 2.69677589507926
0.481728113045217 0.776607546546293 4.11850152612142
2.13853457338958 3.29346757638593 4.08572319882849
4.37834212433953 3.03900859096393 2.72612111835906
1.76002803657666 0.973644858893032 2.66356985814103
==================================================
Total energy (eV)
--------------------------------------------------
-89.7516374832489
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.53938740711183 -0.262245364712250 0.878757939751766
-2.12398013858607 1.85428201430715 -1.30989044109705
0.349493458518240 -2.43520251586254 -6.213988927922427E-002
-0.753303580114414 1.17231612146661 -0.107923122738406
-0.686883484472855 -0.579135664742789 0.978925695710349
2.24733476179839 -2.52704541622336 -1.04199261676277
-0.981080132556351 0.277193597457804 0.690151218597142
0.589358148349271 1.54523891805630 0.369723858281236
-1.10292305754174 -4.003734494331963E-002 1.15439796090271
0.487951111542428 -1.73632250856832 -0.395803639153571
-0.531105874815434 -0.105251920290578 -1.49575698340009
-0.887329215008292 1.903516723692520E-002 0.418152100386339
1.89932856678971 2.81176592567564 -6.540347393009828E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.1347864894386 138.586194666262 -33.3872799615754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.5613549607314 32.1247274404519 -101.259374307059
**************************************************
Configuration num. 138
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42972552102765 0.295826095950020 0.133210441404238
-3.993283623421992E-014 4.14404937286552 -7.804747782776984E-002
4.850168579378642E-015 -1.013553479609867E-014 5.46273184503878
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31583782899630 4.05752723895954 5.40766078351456
3.59681288968314 2.12696722203385 1.39708709154031
1.12910915346292 3.91375996661776 2.62397134860217
3.49554871799514 2.12866788998382 4.18503283625826
2.66248872672199 1.27810064906615 5.50450141342894
0.417409466611709 0.658004879772674 1.22392496273482
2.15980069399705 3.33655324498977 1.38859315811589
4.39159331431990 3.04192836802047 0.139547132884050
3.04794679018262 1.29100595489348 2.79457204699930
0.452823298866899 0.624830539999586 4.11510323014794
2.07011597334832 3.23010362318964 4.03409833354882
4.30637611607131 2.98297479611821 2.86867940547286
1.82949305733596 1.11428775464961 2.76129250884033
==================================================
Total energy (eV)
--------------------------------------------------
-89.9341570346210
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.330260613311145 -0.165116401976115 -1.43246925264510
-0.511453240287752 0.850746153772348 -0.159934279478603
-1.74718717854276 -1.47894933270448 1.50615152946263
1.18075771365299 0.396285802548152 1.10585823934495
0.468611196065873 0.193724310966274 8.669544707288948E-002
0.208718601091196 -4.297366023247610E-002 0.723212828510676
0.200210781606120 -1.13622610560061 -1.07793022251730
-1.29612383455328 -1.16171333962161 -1.00466689025325
-0.830102998726632 -0.607287915105082 -0.551908256233818
-0.853237209697212 0.867009392199370 1.50415739453386
0.945851916025925 -0.189594126193432 1.02252547343478
2.06620751497404 2.04594222791201 -1.52663064407785
-0.123347086507482 0.425589774243189 -0.191509847159636
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.5379634889731 48.9000364680943 -64.8621024347724
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.1736006477872 65.9727230213369 -91.3645229787711
**************************************************
Configuration num. 139
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46039703581239 0.286140587148869 0.126878868877941
-3.923140339570709E-014 4.14843839686323 -8.984541343091226E-002
4.889123554527734E-015 -1.270508524705361E-014 5.47064870595165
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36029728288810 4.04867265883541 5.40528655472040
3.59927022653828 2.11024008567942 1.45908681650933
1.10895593817763 3.84881482795031 2.69503932776119
3.52835401334414 2.14337273562623 4.29895622860538
2.65501334201725 1.22157585336998 6.008182578150280E-002
0.440356012128487 0.610983497782864 1.26438802959846
2.15383757242280 3.23177984908644 1.38715086792987
4.24329377291722 3.01114633511256 0.135031466779698
3.03212460282305 1.19960784873844 2.88356991836407
0.438096148845799 0.667491127095921 4.24283716116942
2.09645910335677 3.16708764712159 4.15968679191749
4.39534234286119 3.01287230460071 2.90738087086512
1.79757391035911 1.17669985887039 2.62983674341406
==================================================
Total energy (eV)
--------------------------------------------------
-90.1261085317733
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198787226016719 1.30584389299323 0.810091338712322
-0.543429750975549 -0.732036351244558 -0.129620107521920
0.712025977200804 1.46902342047755 0.280053850626731
0.349001029432283 -1.43686698130951 -0.433550802116954
0.426685665708551 -0.358296392188086 0.770741170940442
-0.654335239367603 0.476800823927612 0.542754054549269
-0.577279110290047 -0.325057480115910 0.524040382372770
0.793561179964018 -0.183905613547122 -0.125276768009521
0.507491149801086 1.78542588681395 -0.752944224006806
0.428499563983423 -0.557954473402207 -0.243015481327304
-0.207022317792250 0.462944019091627 -1.05425428923665
-1.24816071418898 -1.23503393251006 -0.835496442386988
-0.124421038549701 -0.667611831338671 0.642178499930474
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-91.5902460503369 -13.8744034364635 -91.4036262901146
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.7120171654786 73.2137987521270 -73.5374262745050
**************************************************
Configuration num. 140
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.48409836587921 0.277139944409598 0.111642939934229
-3.636482432258258E-014 4.14661516615992 -8.589378250804661E-002
4.104574375114888E-015 -9.961911436106130E-015 5.47194187556371
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35623173852864 4.10956248208856 4.679916923983826E-004
3.57645660812699 2.07656018311461 1.55374533124605
1.15301406064824 3.82331545725107 2.71075276347383
3.57047955185021 2.01273995262938 4.35144761044733
2.72144190148958 1.13437565194758 0.129709199120754
0.436168518945479 0.602651722611188 1.34319925598861
2.15995938545563 3.14743143645381 1.37093690657968
4.32613187283553 3.01091158459110 0.211418683079329
3.03287420525341 1.20486083344366 2.85441976159505
0.427389419237757 0.612163545684791 4.28272354822930
2.14960679381419 3.18119158048886 4.12516256504475
1.755905626637059E-003 2.61400373429775 2.77081077582025
1.68155026843181 1.08213546458062 2.86716788530645
==================================================
Total energy (eV)
--------------------------------------------------
-89.9834938446161
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.07198463688848 -1.54236455975420 -0.200269322251823
1.19344100412967 1.10654301354599 -2.33309099974614
-0.113393951279639 -1.58506013549234 0.167348749054374
0.283020478133308 1.35133722013460 -0.327954191490399
-0.153569646717463 0.306328903623740 2.362789741517755E-002
0.116342391441752 0.124805433910568 0.377373210798150
-1.01324099450440 0.993118390281329 1.23558674673405
-0.648215714357903 -2.01863652651594 -1.08743110289612
-0.178819583450065 7.048146349508161E-002 1.52850320702684
9.250485849947174E-002 -0.166416599032757 -1.904842635481406E-002
-0.341366932628668 0.304533805824976 0.495369114336989
-0.815634520091251 0.486150772112651 0.241431718058943
0.518972715814057 0.573738994527996 -9.977503006365904E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-152.200878463432 -19.8088738480845 -108.909379534010
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.6637844898173 39.4980383127612 -90.0219206432611
**************************************************
Configuration num. 141
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.50002995880478 0.258356735654216 9.010716978697964E-002
-3.881249595063984E-014 4.13215880409153 -8.096722318113403E-002
4.105450473541406E-015 -6.679270069316527E-015 5.45859290141174
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42204796617351 4.05230506107454 -1.360896099515875E-002
3.61363997555275 2.07519487216359 1.44847519809280
1.11679412687744 3.71350509889970 2.71604673335047
3.57721294406952 1.89264636432500 4.30973820702688
2.78778843169734 1.08010487840975 0.219898162797413
0.489090204273906 0.499305976690649 1.34250590767899
2.12349123142573 3.06940303571258 1.49213923863138
4.35166924794133 2.78222879908980 0.100094586580126
3.10033921473116 1.16652077882768 2.89409763290034
0.463891939437695 0.572686865511994 4.26357395754751
2.13455064759989 3.22526813443375 4.16402283533997
4.44845882222223 2.84946183118896 2.93333755861813
1.82118181060754 0.945273202175401 2.95148568599671
==================================================
Total energy (eV)
--------------------------------------------------
-89.8724460816543
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.143282919390283 -0.160941114246821 0.978972606705787
0.152807840239903 -1.08887847785346 1.72662239482388
0.224955840325660 0.827653134193477 0.797047343970414
1.12780535441271 1.64900842295143 2.060141298310190E-002
-1.11672682022481 -0.375156426758439 -1.22709180262738
-0.902882267099565 0.686432557422812 0.481139305905888
0.874016330196970 -1.847765909895570E-002 -1.27279422461391
-0.159740872152338 1.11330107456447 0.689261087227256
-0.807852480613694 -0.214435977541004 -0.928811821070844
-0.327112377022323 -0.327144941251443 0.467844900923308
1.17816144180058 -2.25048772551556 8.351673403990585E-002
-0.692912302081125 -4.930891374468524E-002 -1.29731383257621
0.264333950856646 0.207185220177322 -0.517020265671600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.6192675766083 93.6964315304035 -76.1946988436641
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.2229693967507 79.9265029540442 -62.3342871410800
**************************************************
Configuration num. 142
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.804871151607262E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51130198796565 0.223053772233793 6.346882210480795E-002
-3.784103151267967E-014 4.12516016351376 -7.755917242277668E-002
4.031296461087665E-015 -7.114687917009169E-015 5.45899155346307
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49192508085747 3.99570523398779 -5.840030214495091E-003
3.71042985487510 1.98567574108742 1.47112267554915
1.03471605141216 3.76136647606203 2.74231668747282
3.60358477083941 1.92608127669026 4.34682542203562
2.75883921667944 1.02541414621512 8.273833361531487E-002
0.353805003994018 0.461535255150139 1.36569417840082
2.17679169430043 2.99877139172231 1.45297495561214
4.25664845099788 2.83523907963389 0.110795313846621
3.09138435466841 1.10119768203038 2.91370177364815
0.435140923340925 0.548876247570785 4.31666392752704
2.10515346159867 3.00615853713902 4.18442993625006
4.41752071852879 2.84653236679168 2.86003171830739
1.87800626263668 0.970958221664889 2.81655907982855
==================================================
Total energy (eV)
--------------------------------------------------
-89.9377375628424
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.226223045240170 -0.650125390157104 0.966454358024307
-2.11242069318987 -0.260764651211291 0.993253525677399
2.10736247606434 3.323277721182209E-002 0.353835840667889
-0.804294866285945 2.730783954015660E-003 -2.14933166437587
-0.614888159971626 -0.351071924275279 1.17296222931285
1.77967452713737 0.217105711648630 -0.786999303839377
-1.46454639924752 1.41814714267954 -0.317966908233583
1.31540782593164 -6.646961965561525E-002 0.695676434054577
6.641096834791964E-002 0.481344479334325 -0.695139693353298
0.768358788841110 -0.347704493727913 -0.143705732591046
-0.340863267096351 0.690113759190283 -0.130491594958006
-0.818658865382763 -1.14954070782011 -4.636832705007354E-002
0.409419021457356 -1.315320296665574E-002 8.924314777503035E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-97.4610381350003 62.9674885074082 -77.7926760462132
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
100.610350722094 65.9959607057569 -33.1401644614789
**************************************************
Configuration num. 143
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376934E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51487499255087 0.197579406339094 3.129602258786984E-002
-3.661782965440178E-014 4.11813936274147 -7.930338667028110E-002
4.106522795848601E-015 -8.537838395970767E-015 5.45952452948904
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52696512564314 3.97309669341920 -7.434728040415050E-003
3.64267573505493 1.93857715243898 1.45293070606757
1.03098531566277 3.79322119766610 2.76854592671544
3.55857075069838 1.93799006273883 4.25777481259219
2.74743156026819 0.977311247061840 6.794675903582476E-002
0.367619516650281 0.504992586101264 1.28429263879705
2.07395019644514 3.06882518756029 1.42868056479152
4.16436453496398 2.85069271163162 0.118455078387586
3.05426563719090 1.07680144100240 2.85535518871832
0.448160917394647 0.560583673293120 4.36843017884789
2.00570019853940 2.97475823416940 4.09861594469753
4.37503999772738 2.73001176935632 2.79869317945578
1.83896562955959 1.00341318838596 2.77059173426716
==================================================
Total energy (eV)
--------------------------------------------------
-89.8684369451958
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.08885256842769 -0.433898048206808 1.24947119475109
-0.818449720034409 -0.261447717718624 -1.10074837886898
-0.426177812601904 -1.51857083574093 -0.632792491653179
0.383878660857811 -6.808813356284549E-002 0.354009376187549
5.892787458347700E-002 1.09814121309888 0.281331463934915
1.02895861585339 0.251685977833993 1.08321048314547
-4.311303722145140E-002 -0.350022695471037 -0.122601092062929
0.461469924361035 -1.00087438475524 -0.938011698150697
-3.159633529598641E-002 -0.472284377134508 -0.290891801146081
-0.192361463015461 -0.132686162170588 -1.60442906875336
0.765921085526004 0.471073566138355 0.683775579435855
1.05434681775899 2.36976716573416 0.928424198457951
-0.195365470664023 5.220558270281294E-002 0.108867069302837
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.0073946458000 62.5609532075162 -121.951540941978
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
108.132581220206 53.5566453953066 -24.0436030102232
**************************************************
Configuration num. 144
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376934E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.51682702519233 0.191893170229876 -5.365478343632607E-003
-3.570691980171680E-014 4.11691694214745 -8.300747569940455E-002
4.122864759840381E-015 -9.044703006825271E-015 5.45993259192533
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55792719768429 3.89030520748204 6.826554339960197E-002
3.63454504625730 1.92025710055748 1.38025613739751
1.03576359011045 3.70154419354545 2.76183797096424
3.55252768526552 1.84070361105783 4.16948274721321
2.71804901550024 1.06898333233774 9.020123421298006E-002
0.492763100283243 0.557299225152560 1.38142584321850
2.09110266567786 3.04505742332063 1.51252224450085
4.15176868266303 2.82281109126906 3.480025766444479E-002
3.05738695581604 1.11050426700880 2.79149005222596
0.438330486711329 0.556290622260324 4.34273656800183
2.01168192609663 2.96955676906299 4.14851375363645
4.34757012923209 2.85011392802878 2.87940341767872
1.60499608744458 1.03487395075459 2.84707179495763
==================================================
Total energy (eV)
--------------------------------------------------
-89.6899676919988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.29941920687018 1.52667279457001 -0.613461389059956
-0.202544935361693 -2.892588403559712E-002 0.563656160496510
1.50778913843427 1.51617589688892 1.46421176329077
1.28589896804219 1.56488314172081 1.86818277915452
-0.495864507629669 -1.59813997672810 0.254965430700467
-0.507115238185964 -0.153330291064915 -0.585796815681540
1.151544272402912E-002 -0.114539940468276 -1.16904944795873
0.962359574734635 -0.177836834605616 0.716434239265389
-0.748762875746991 -1.32616199563150 -1.11407136838724
0.275822988793890 -0.391241322420351 1.524535292918219E-002
0.728348385530698 0.427662488150711 3.432896703978615E-002
-1.03191193656939 -1.06498786024679 -1.62878033645255
0.425154888034841 -0.177019178989399 0.200564246977388
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-84.9404554550507 69.4861470063750 -129.975449882827
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
102.254639015476 52.9662147768377 -12.4687610337886
**************************************************
Configuration num. 145
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376934E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.50555708799871 0.201121920702891 -4.025841724794772E-002
-3.773477351519957E-014 4.12808779242890 -7.300791502652622E-002
4.107732197203755E-015 -9.465564901327131E-015 5.45408101702030
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42243851189513 4.00638137581257 3.810645181182332E-002
3.58215631327510 1.90523195075228 1.34837882948748
1.09684211934570 3.75054408834559 2.75931611799120
3.63601330875109 1.89064717447748 4.16820619108351
2.76239045020186 0.981510680955431 8.652885516272958E-002
0.538152546633820 0.650397280375677 1.38823018585729
2.01594993575195 3.05746982265855 1.43952012215696
4.22047209182576 2.83950368884225 4.651811397863769E-002
2.96638610802085 1.04583044938689 2.69717396382710
0.386144798225215 0.565162068201387 4.29679766725329
2.01876316203920 3.03991511714015 4.14861113615754
4.25098403850740 2.85974749713988 2.71016327268492
1.88011121464408 0.949687556176815 2.95365312639177
==================================================
Total energy (eV)
--------------------------------------------------
-89.9780696080375
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.530584317789697 -0.720591583663996 0.492375334381463
5.372618093108054E-002 1.03986970008215 -0.129257939620668
-1.37842169241924 -1.96069104150179 -0.213676019431297
-1.18697203075776 1.32499609070624 -0.208901034689401
-0.338838368787359 0.501366965797790 -0.711020323217465
-1.11380352299918 -0.168181995034024 -0.245788087235850
0.629462319526085 -0.487061806147840 -1.01546117194883
7.535052324742467E-002 -0.472281011566842 -0.485595197538314
2.53961834723629 1.16353545097914 1.40031611925433
0.696549874175180 -0.446914090350221 0.303096468294740
0.297447634855718 -0.439504922656080 -9.192815495472318E-003
1.23244728754479 0.279474577291286 0.939756912398264
-0.936329841661910 0.385084893887316 -0.117803296746924
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-64.2683546591989 36.3145508844816 -110.641989676289
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.7378193065399 25.9225990052735 -26.9874641218432
**************************************************
Configuration num. 146
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376934E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.48846499351782 0.210454296512428 -5.644135960876952E-002
-3.549600686549547E-014 4.13982491542182 -5.121616078032992E-002
4.109460185356162E-015 -8.855530349540611E-015 5.44543230625011
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34524633698221 4.04046393792186 5.740116658937621E-002
3.58192220156754 1.93301651705695 1.33602045902494
1.11323466446505 3.71157209409868 2.80881933343915
3.60110289109195 1.95159889054922 4.11903255579210
2.74863336790314 1.03869153189746 -1.088008604962706E-002
0.446712619497697 0.736883250403318 1.32337077312567
1.94055510399532 3.05236502357635 1.37131758779728
4.21073103935451 2.86694060620900 -1.034281967256099E-002
3.00339290183032 1.17841053522047 2.77942581061727
0.469098185078336 0.558206348945720 4.24712748233009
2.04702055600989 3.08702581013029 4.12209591988643
4.33909568831605 2.89073353639638 2.70035245511370
1.64852411597743 0.998215799034706 3.00112953868332
==================================================
Total energy (eV)
--------------------------------------------------
-90.0565644296189
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.628307928048174 -0.432826537352841 -2.727281871225212E-002
-0.985801500844242 1.07158210177566 -0.721852639216128
0.668855768980370 6.588311003216299E-002 -0.897654108830540
-0.423849166192583 0.849016565229609 1.25129600349773
-0.669579694903490 -4.631438842499116E-002 0.944615101386472
1.11137465950136 -2.10810796160163 0.178422235605571
1.18229718856442 0.555998790631540 0.306963985605072
0.305927867570195 0.257549328997108 1.778698405757544E-002
-0.429073063197508 -0.821076215567173 -1.19228228591551
-1.49054855245055 0.904760850408578 0.573512633323126
0.337006193417526 -0.432978759572011 0.102091150701967
-0.849735361807767 -0.108258250383122 0.367974945161134
0.568225441092229 0.243236541725465 -0.904166100105395
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.0267731823139 51.9129472324506 -78.6881985313310
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8614369840535 24.8778751486318 26.9940173379253
**************************************************
Configuration num. 147
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.817323192376934E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46804334449137 0.221068363904180 -7.004407341892153E-002
-3.352234067731711E-014 4.15175722392079 -3.303043056539795E-002
4.329804735764320E-015 -7.635762768971543E-015 5.44337177527766
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30164095221620 4.05177505362422 0.100156448945005
3.60081207326515 2.05954121545922 1.29951658238177
1.11263309559012 3.75549304812624 2.84855369874466
3.55704942299660 2.01950124293018 4.12353747928336
2.62186336165120 1.10296634730932 0.115185318042787
0.447977877768491 0.666908999348255 1.29231239985524
1.96075173020069 3.11332529191514 1.43852945097248
4.22934377769840 2.90514689823248 -5.991015227415383E-002
3.07207270754472 1.23150991167704 2.69393572964568
0.444685784389733 0.577073863863424 4.23258684996408
2.07457812268695 3.09053155710551 4.15568729012109
4.30567181125748 2.96264359582148 2.70611792673373
1.91806640145196 0.791809732734406 2.68279875508316
==================================================
Total energy (eV)
--------------------------------------------------
-90.1120632450588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.68828644186135 -0.439707518317936 -0.966384605718257
-1.15948354417394 -0.839503728541613 0.187292556905615
-0.486308566505884 -0.838254122283158 -0.356842273322024
-0.842112159675789 -0.613444565826043 -0.198526752919150
1.41810947823563 0.453221901952626 -1.24346509436681
-1.39507615456018 0.728772697572750 1.47694539322544
1.38009055771051 -0.434196869901361 -0.854926361640007
0.388900495403811 0.337863367218398 0.991517476558993
-0.669597353892453 -0.545616736115044 0.707613256181625
-0.518456436358083 0.658775611446976 0.280339050913208
-0.332094101174451 0.242185234692049 1.935508551310973E-002
-0.299723950067797 -0.273106846924819 1.317432666342642E-002
0.868479412279951 1.56485818307957 -6.730938553969032E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.4562068440322 83.7945929473404 -30.0998281927051
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
49.3211765101658 24.2467960723762 11.1751801752396
**************************************************
Configuration num. 148
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951780E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38165958935235 0.294135800869529 -0.122175063617801
-3.188263518328299E-014 4.22927752579292 -2.186802605104933E-003
3.545756089083525E-015 -9.739857778397943E-015 5.41537951940038
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33384784729351 4.06868009181205 3.505437401167770E-002
3.48816144338695 2.03874490932067 1.26142590942616
1.11522705352980 3.80306307312694 2.74511974750659
3.58200279930552 2.15581041560530 4.04621990326550
2.55084083029108 1.14883539635477 5.504330474547037E-002
0.343058373017829 0.566760995098843 1.30350683677032
2.07704115896796 3.24464431759333 1.38431647760483
4.15997897537700 2.97430594996159 -7.163863582892108E-002
2.92180583079158 1.27341232629768 2.70953296959023
0.418131890490714 0.671952283794323 4.27087124150000
2.14778399313298 3.25354620558658 4.05414242691193
4.34960016871980 2.96725899532443 2.71129011819997
1.78690419969936 1.05200790486268 2.68122371362526
==================================================
Total energy (eV)
--------------------------------------------------
-90.1936975974363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.242903856981091 1.83620368579645 0.116208356605237
-0.875269829748219 -0.329307280577140 -0.486713450794467
0.495507552350292 1.88762898562712 -0.127822602499720
-1.74055996509965 -1.66622955177068 -4.555181710807105E-002
0.692677205009642 0.722997001870120 -0.328066909048098
1.01842643013929 -0.881307816437576 0.267949731401342
0.134701521528209 -0.655033570724045 -0.356924303225243
1.40528742881245 0.931368227179735 1.89780711198543
0.455728591787174 0.834933672693873 -0.189694185671017
0.585881184447220 -1.90245341422770 -0.610575209153101
-1.13026437637656 6.353190850893679E-002 0.580437397816426
-0.934801338183328 -0.422460536308202 -1.03370355968373
-0.310214554359264 -0.394036143892972 0.314689187127166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.6688387402910 1.01655028322351 52.2221680071382
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.65397022793005 22.7719696368862 60.5891726380015
**************************************************
Configuration num. 149
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951780E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37479523504179 0.299925326448704 -0.106657679497129
-3.224911846371810E-014 4.24452119045961 7.384544700181896E-003
3.921669301494812E-015 -9.581314218133549E-015 5.40919238986620
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35413625366950 4.12227161097435 3.871088318821361E-002
3.48621674551161 2.09356948548542 1.27344157520155
1.14262527286462 3.86159498393924 2.67761973649159
3.53189143781625 2.16462437148425 4.04693092545657
2.55830229198769 1.38308582486018 -2.470381131858389E-002
0.403644436954964 0.484051912372128 1.35009192663670
2.12116019616262 3.32050807741617 1.31418673768382
4.29122449236589 3.03162586577906 -1.656928635844310E-002
2.87211525608855 1.44487672656871 2.71054778254068
0.388081359376381 0.451956391876687 4.13946998909068
2.23465723888718 3.36460919829684 4.01815460024688
4.36887909305499 2.95388914260674 2.65651612852720
1.70328892275913 1.17406750538898 2.77968459475702
==================================================
Total energy (eV)
--------------------------------------------------
-90.0754753812548
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248573764248996 0.391335677858081 -1.92001592808137
1.04958448246469 0.839370033591647 -0.542300732072749
2.746369597137871E-002 0.692528906593424 1.59452229768572
0.924731740849565 0.316503677130431 1.49792467695300
0.291393416570456 -1.81354540128353 0.157884369532406
-1.45041575635601 1.74367964523224 -1.27323498683036
1.14497225629365 -0.281189021979451 0.709927354397014
1.651905115087361E-002 -1.89754496461366 -0.330472027673167
-0.470175204785784 -1.27394196282425 -1.23281135207589
-0.787507683098659 1.65937909725556 1.19683382768027
-0.999357162729815 0.370555753961226 0.681552375070985
0.830877224336217 0.238561819215022 -0.451788463572141
-0.275480060324906 -0.979679136669122 -9.081647352607526E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.62188267392701 25.5728149173670 19.6332579062790
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.5462178898546 8.69477702162707 52.8115265212457
**************************************************
Configuration num. 150
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951780E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35982706700180 0.317134495851102 -8.900738455147232E-002
-5.069643338061232E-014 4.26157774027965 2.429716948564983E-002
2.282000045334347E-015 -8.052773331962150E-015 5.40476861421603
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39932285098051 4.18572606614248 5.39638897406815
3.51837314375259 2.24054649868165 1.33230736554912
1.12072977265973 3.91026618345918 2.80197322407664
3.49878681060968 2.21399473392032 4.07403218293940
2.54786742275330 1.36408516712610 5.35744696599457
0.306068654909656 0.549308038183928 1.23368968734200
2.14581792138514 3.38149265534148 1.40445706521911
1.193253953245488E-003 2.60472258040517 5.40261560699982
2.76474254634107 1.47340511584688 2.70112755240006
0.265610059687825 0.491161470741626 4.20050308504630
2.13543945433469 3.44910524866012 4.04135053788968
0.133477419393144 2.61702378687470 2.72198362241064
1.64387055666375 1.13498942116666 2.75427291241025
==================================================
Total energy (eV)
--------------------------------------------------
-89.9678922915778
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.34878393203076 2.11493073536405 2.35460699966929
9.892037892622862E-002 -1.78250371534631 -2.01286712456742
-1.34781909654211 1.84722130237496 -2.41434401332424
-0.170157335136830 -2.03639993931091 0.325945115607211
-0.359037623476696 -0.292836973283751 0.286451258265196
0.675977345943044 -0.683957678068590 0.992618270855112
0.609204747237231 0.629451730719201 -1.29201418131241
-0.450270971472786 1.22393436760257 1.21239088298971
1.95308792157684 0.977982627582465 -9.051509987851941E-002
0.621964420315298 -0.188208666550503 -0.888434903234345
2.01050920789562 -1.19646463786884 1.15021200727073
-1.87150817640743 -0.510232892788296 0.644127676122740
-0.382413500855413 -0.119960831506025 -0.268915082805492
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.9534402613346 32.6564890378641 15.6091518426916
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.7927895258100 -3.40354177260026 62.3936046621456
**************************************************
Configuration num. 151
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951780E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35348745045239 0.321021160067357 -7.153536851356214E-002
-5.322826412861391E-014 4.27935985138338 4.853354702053912E-002
2.260830332846921E-015 -1.023300784916487E-014 5.40311541792654
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35630346290113 4.33814749158021 0.111805263209345
3.52072957029606 2.23987924216252 1.25559982699619
1.07849122339866 4.01873243934705 2.80599228891081
3.50600756910209 2.21645715465473 4.06730665784456
2.52879353084726 1.33723492551929 5.292743405224706E-002
0.288056016085987 0.491897036158199 1.26087540217113
2.22792958282515 3.49249240084760 1.40420510341689
1.303564907808723E-002 2.60973059623792 5.43129583160942
2.84007321391653 1.47073668250479 2.66993306812216
0.277285712595169 0.459337061590673 4.17052431139720
2.24443455702785 3.46908654361592 4.15062090017450
5.000128816706213E-002 2.65424089892822 2.73933101639340
1.61931452190985 1.27759341966115 2.60675351689266
==================================================
Total energy (eV)
--------------------------------------------------
-90.3020245736357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.98665571758222 -1.35413499788218 -1.00277840059695
-0.969647850513447 -0.502876020482768 0.883533474607030
0.786271405559376 -1.02113379073820 -0.282959418715759
-0.553748630871793 -0.238208513435896 7.125811217717049E-002
0.303001346202236 0.924412680019440 -0.911694064662595
-0.332313459647862 0.521797521973266 0.838127713860643
-0.953683088374982 -0.101742848733785 -0.228084356491981
-0.270046251907949 -8.958787628380203E-002 0.266144531369220
-0.145960324925021 0.250231342003195 0.118302330374389
0.362109181699177 0.807638009219105 0.334765420511509
-1.54054502322511 0.388505417180134 -0.744379793235305
0.960212775747007 0.933954979691262 0.257473955722728
0.305901943940825 -0.536308119566140 0.397434879495390
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.9032529296575 -20.3707152820568 -11.6244985836606
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.7746325908467 -18.7098425825322 16.4568912512070
**************************************************
Configuration num. 152
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.819605176951780E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34830465960069 0.318404032695930 -6.306590070375065E-002
-5.410685458258171E-014 4.28786944257296 6.339399280620868E-002
2.078466312780212E-015 -9.809232888283837E-015 5.40601431028949
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41160526578140 4.38897991628739 9.119690803197807E-002
3.53704494084307 2.21972900914724 1.26554177536634
1.11158618690231 4.02192061318011 2.83323627719165
3.52801077633746 2.21977640410432 4.08364467921761
2.55034671995842 1.42383545453543 -1.857808057278983E-002
0.215520027610911 0.494541612404292 1.27553856955353
2.13928574095694 3.53637482789420 1.36256274216076
4.32940980967701 2.95645928829053 5.34048710061586
2.87892149716208 1.50132819389205 2.63825987155140
0.255692292451488 0.398248716707036 4.16335255323100
2.21496321396630 3.53542956621859 4.17593438384429
6.968724172943022E-002 2.74145514825232 2.76336223331258
1.78769579552085 1.21558902751762 2.75812917876614
==================================================
Total energy (eV)
--------------------------------------------------
-90.0939068765906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.314357337087910 -0.595248815379947 -9.031096596995476E-002
-7.119169679922231E-002 1.04069713569111 -0.424889299192307
-3.779782202907320E-002 -0.234780510545944 -0.853891441512345
-0.275031567875111 0.153416841593765 -0.568173543470442
-0.909351149729003 -0.351708004573386 -0.172632106615976
1.82005051355593 0.578910690666933 -0.298458133533832
0.901790224606028 -0.989466041949506 0.806282655839719
0.283779509990208 -0.374935648864290 1.37833564027691
-0.138295631080636 0.834310310686717 1.39990346551001
0.101714740588312 2.48969194651242 0.669260285723439
-9.926639656709933E-002 -0.732700506604673 -1.40670242405178
-0.474664797988059 -1.38291498573667 -0.161268987087794
-0.806346924495732 -0.416405098110324 -0.286576602261166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.0604138406469 30.1460431002617 -16.1662960535868
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.1098189477395 -38.3559126457211 20.4420328036492
**************************************************
Configuration num. 153
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446355E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33030713578227 0.312863333635907 -5.009183570061541E-002
-5.301966547447204E-014 4.30524326083261 9.085135194466015E-002
2.119663892356525E-015 -1.031430206852215E-014 5.40813077884606
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.40520446473281 0.114254562283007 5.38172680085433
3.58012080243545 2.18572840125204 1.30000471908190
1.07608119953427 4.06190962795922 2.79656126262797
3.57206684364512 2.26830897444226 4.06632029618882
2.42901216857616 1.45091323515253 5.36975259407445
0.248212504413498 0.590082240078220 1.22078490887915
2.06571637979311 3.48351474255482 1.40151978460477
5.399969711687762E-002 2.70161395536648 5.43759710126460
2.82273308501394 1.59181654261741 2.74710101064648
0.232439682911273 0.575185761757680 4.18011709361522
2.15694954102361 3.50168214126235 4.05147178135044
6.744182042967393E-002 2.74676208954896 2.74011976695793
1.69659680979755 1.33807616997118 2.67845176876170
==================================================
Total energy (eV)
--------------------------------------------------
-89.8842287489920
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.832065736418049E-002 -1.59357410958846 5.405598005805030E-002
-2.47192637055371 2.56692526765417 -0.657575049239822
0.997191062270526 -3.649864420050249E-002 -0.745574827454418
-1.46484090181397 1.31343072669001 1.56149922640707
1.65430528571621 0.342980444383881 0.527023992010611
1.27133138815327 -1.41511159499474 0.430585180136767
1.07729219404695 0.614142062542777 -0.750415395224383
-1.90838566472713 -0.380377754925980 0.272181271960089
-0.427525823111678 -0.938288817867357 -1.89045793102196
1.60641353172537 -0.846349099232450 -0.294974749769464
-0.190079926145783 1.07733428629381 1.27148192624891
-0.150121960061487 5.883908050335181E-002 7.195601368970254E-002
-0.103631818948193 -0.740363974381756 0.152233843000567
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.48272972894675 33.7210937715022 -17.6224801519553
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.5821843461608 -22.2552240027752 36.2804586188985
**************************************************
Configuration num. 154
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446355E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31299016188385 0.303492758264724 -4.203084167873018E-002
-5.371135524888938E-014 4.32003852238135 0.109215055978971
1.837918202494962E-015 -1.014876155640443E-014 5.41583823501594
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38287012070215 4.32074447051727 5.45342694712832
3.43995116187279 2.22764431901049 1.31510444484887
1.08587850270878 4.02894742794203 2.67147556537273
3.51013683619292 2.31310618236463 4.09987515129998
2.49698754611889 1.48390666383628 5.39925922321754
0.283737294289337 0.521682429339563 1.23583405506656
2.17540160292002 3.45803717088750 1.43246934233403
4.27990824533926 2.95373172464288 5.41695835983578
2.72227582452142 1.56837953056870 2.71618938123507
0.398725001317885 0.610862062208606 4.10006131039170
2.21699223285838 3.54397017094263 4.15865420660503
9.652379198751761E-002 2.71651269500616 2.70249874220871
1.70724046633076 1.14949941203902 2.68791554986271
==================================================
Total energy (eV)
--------------------------------------------------
-90.1864693328221
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.505013356116169 0.764809940548228 0.229627360865603
0.174598957662286 -0.397351261739896 -1.04280030200013
0.253104676855484 -0.322309064527036 1.53753871768584
-0.977998315330308 -1.48541173888014 -0.230396745229059
-0.252724734713461 -1.84284224114128 0.337525930468469
0.239015805545020 0.132782308053069 -0.497017914702508
-0.557119597550659 1.35314549592198 -1.69140340170766
1.24200646776077 1.62680234812303 0.786973882896154
2.31309897220416 0.746238029775125 0.583870765268322
-1.19572851302601 0.114717873458685 9.073100479526858E-002
-0.322887665597855 -7.234075947710153E-002 -0.915422832341552
-0.896937106801181 -0.542862500123805 0.789370953113938
-0.515565694170489 -9.510764163085478E-002 2.642443424458775E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.99563312502778 22.0145988059309 1.18006619726260
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.89688221554278 -41.0381305203891 27.9764820680461
**************************************************
Configuration num. 155
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446355E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29258531485328 0.301236678177413 -3.666381360185770E-002
-4.743230107747745E-014 4.33583123551976 0.117975423148153
1.640292951686412E-015 -9.866537837155492E-015 5.43114514820735
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39134713691223 4.36759343215991 5.43327483843624
3.37619671442063 2.19614367369320 1.29969777867413
1.09846022389976 3.96260122812105 2.73986579804921
3.45308819240996 2.22939902318182 4.15615225782470
2.48566387702985 1.35023742518709 5.40914551314972
0.300283332406515 0.519185748313325 1.18502596181935
2.11865200877162 3.47823731928392 1.31310230350663
8.899232391095496E-002 2.67356359747385 5.48149338603127
2.74713607202083 1.53999449740194 2.75275843056035
0.279385514072872 0.617547079874425 4.10878747042629
2.22383961807921 3.63660290405709 4.04742307129684
0.118978537579186 2.74107208137985 2.76002553923407
1.52514815588099 1.15654360636208 2.72452779587270
==================================================
Total energy (eV)
--------------------------------------------------
-89.9838132637419
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.71162018298983 -0.157279173696997 0.404500845557650
1.91107078049227 0.222863490912281 4.201115936851160E-002
0.817710104284674 2.81978657504839 -1.09272682441713
0.897123692654430 0.724333597492653 -0.797622138868228
0.628532519228477 1.45802038931939 -5.512561379258936E-002
-0.167845630068314 0.412204599874905 0.604956374137858
1.04419536986162 -0.319935519992129 0.397739982551972
-2.46344688758203 -0.459151942099587 -0.355421456569021
-9.993165595432331E-002 0.630314847106836 -0.921316837272490
1.36766036150948 -1.29273528271524 0.747949648087310
-8.368162834300821E-002 -1.44045282975546 1.18152147327605
-2.45014109918106 -2.34831386251964 0.118614826611653
0.304346428619237 -0.289154426873724 -0.269214412505003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.2942311054480 -18.7844558798802 -52.1242215166031
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.9846423350167 -30.7207028759323 29.5084086466747
**************************************************
Configuration num. 156
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446355E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27749047884001 0.300206421086330 -2.701245937487133E-002
-5.040456422722734E-014 4.34809802454032 0.111089647042204
2.051708576004624E-015 -9.157751745484868E-015 5.45182803346574
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31956182892621 4.33730714948019 5.48855852161652
3.47457003349005 2.22273726803695 1.27499031289036
1.12363513737394 3.95945502633377 2.77437102121843
3.41259721606123 2.19486116544621 4.14827519362295
2.48966747261229 1.34392418497907 5.37308787928657
0.266494653243512 0.558019515619842 1.21162360708640
2.12081164272868 3.40922272870693 1.34526269128546
4.25086344076908 2.98212574823504 5.41129432824579
2.77826436368237 1.47367906811170 2.67409969172635
0.337826534870724 0.503786886700127 4.18583792160651
2.15705777006889 3.49589980219227 4.11824648119068
4.20028040356345 2.99362040584482 2.69834991333896
1.67348312866497 1.00113945319897 2.61413517247613
==================================================
Total energy (eV)
--------------------------------------------------
-90.2609882219281
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33754452506417 -0.558570913908839 1.24140211803884
-1.03259509377018 -0.571758070102067 0.377925380938376
-1.63167924294602 -1.74117613710273 -0.127327960405366
-0.169857210295601 -0.637812448924456 -1.31508308906250
-0.213157490559887 -0.108220269802892 0.548640932231265
1.45233125990161 -0.968811553966165 -0.116689500396325
-0.974500689549318 0.936047881403805 -0.324332017523013
-6.174273253355995E-002 0.184013203508643 0.322133346836337
-0.662913465959773 -0.261880512972080 0.571132561243396
-1.22080785306919 1.21615353208868 -1.88729507191106
-0.338646380654985 -0.631337866888439 0.152220851141835
2.97171726270125 2.07372428835799 0.502303531902450
0.568352726181449 1.03789292193121 5.569197945468807E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.9639416809061 -42.3596788789387 -39.2855168321490
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.96998850327334 -53.3283982139808 30.6437329310873
**************************************************
Configuration num. 157
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.833046745446355E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26283505113414 0.295605318619587 -1.242688921686072E-002
-1.722728748370229E-014 4.35403823218995 0.103926037062089
4.173660761848547E-016 -7.344388331897263E-015 5.46387190319193
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34784635395580 4.32664125852741 5.55396167665908
3.49221179824550 2.22409399082560 1.37063768998501
1.12568637505639 3.90822295309054 2.84228666213574
3.42284490061138 2.17633319242866 4.10319914952697
2.40784419847243 1.33840989312083 5.39868341797407
0.304847266378751 0.507915895267435 1.25540532409669
2.06969259559811 3.42788674994731 1.42028766720593
4.20230111549150 2.95413863263978 5.43824906811226
2.77190495055047 1.46691294581800 2.66801286300142
0.257103587865566 0.520653920207581 4.11888923100507
2.04661190474534 3.38295494040417 4.16104727726828
2.836335755063625E-002 2.76529739066307 2.77873063179470
1.75664653408580 0.966699435001018 2.65484466093227
==================================================
Total energy (eV)
--------------------------------------------------
-90.1556087484173
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.571832835658571 0.482941219142209 -0.706282133181790
-0.483610573074395 -0.351307779043053 -2.63084634036005
-0.159305785816503 2.20401563837900 -0.667357325353954
-0.556560983180992 -0.683705666136081 1.82746671913251
0.798922020480144 -0.378448270530332 0.275963731411403
-0.111196888262501 0.638906181390264 -6.389194103438343E-002
1.10603661190360 -0.514647584659924 -0.734465986735014
-0.326588248320984 0.223147205599502 0.778175317746757
0.423225760842774 0.864163423330549 0.916699650178665
1.27387187739651 -0.423615783660978 0.804996032229357
1.05033802580689 0.187780259721033 0.563951081876259
-1.93583492775632 -2.31602718678292 -0.378091928264348
-0.508587085921574 4.930583625873434E-002 1.956733031107362E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.7746011740659 -14.4170875551572 -62.7845708397445
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.8878487416615 -55.2177941576496 4.92006086621520
**************************************************
Configuration num. 158
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24731383421517 0.281198398224508 -4.879007265341516E-003
-8.502808496462801E-015 4.35445555237058 0.102022055871289
-4.598336761429970E-017 -6.895825136916503E-015 5.46827445365178
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35862737605165 4.35806983937536 5.53183086186409
3.45955599376129 2.18464905622247 1.29938174416355
1.04919939302533 3.97192310924881 2.83561525284146
3.35315530443813 2.16927781925604 4.23154270038552
2.53339797619396 1.31063595263124 5.44097874531336
0.338597421335730 0.558500333544095 1.23415850305191
2.07057777282330 3.39215381361861 1.34829058937722
4.19548605879749 3.01309496183972 6.639078763316668E-002
2.77701964772646 1.50307318190483 2.75906544277108
0.311647128362568 0.503618774092570 4.16560760527262
2.05848030235949 3.44698023067198 4.26088909403647
4.22403862349221 2.95809474725338 2.82608365238442
1.81406126359023 1.05128463512117 2.70502975066561
==================================================
Total energy (eV)
--------------------------------------------------
-90.2798199883605
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.215904084884742 -1.00605892013415 0.718741693031438
-0.792688044598599 0.408447692859213 1.73572398563793
-0.325262962902494 -0.872789332149862 -0.320159532891547
1.46624024179863 1.16798805304587 -1.08316323649800
-1.14683389350834 -0.654591005776784 0.837798910858806
-1.039695720488097E-002 0.218090510077200 0.470087341305616
0.184836406373408 0.194350337962769 0.591821559881896
-0.129073662867203 -0.613003153631092 -1.11371495040339
-0.686420614952859 -0.350439184476365 -0.470556431863063
-8.004086455999153E-002 1.18405710365615 0.456663588043335
0.950089845055067 -0.840932090255624 -1.22218465138502
1.42213822780636 1.58536366363164 -0.513382395612374
-0.603613632805473 -0.465820785923448 -8.066720342385258E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
102.136249995286 -13.7179347450375 -18.3932201172681
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.3483804965809 -50.7350271854033 -7.84417177156155
**************************************************
Configuration num. 159
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22632324572395 0.273761632373799 6.641932729691906E-004
6.363515255869962E-015 4.35172728360810 9.401210046410455E-002
-7.817741208737991E-016 -6.049936494924264E-015 5.47170760730699
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29381408588889 4.28546341514218 5.52397716295720
3.41295975388563 2.13429202690755 1.33367620957779
1.00646248988609 3.99671649538660 2.76506156935066
3.35267026901806 2.20759460134188 4.21188034860692
2.52009423145622 1.23761864962647 6.342307580436117E-002
0.332079144985811 0.521801949331876 1.23528414285953
2.10474085973350 3.46993869336041 1.38052633393170
4.18555541642045 2.92144497773699 5.50455879235082
2.75687016274857 1.41517649900156 2.75174257679928
0.269986360938402 0.627402721712199 4.26522155165382
2.12170907916493 3.46168992937332 4.15196689061926
3.401922693156403E-002 2.69665999009035 2.77892630751114
1.72812581671110 1.08732886190491 2.83021948805474
==================================================
Total energy (eV)
--------------------------------------------------
-90.2528175125467
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.926906854242154 -5.128405242025759E-002 7.139233914705212E-002
-0.804047364143745 0.344269579262296 -5.867501491237108E-002
0.999053833375540 0.174926180933493 -0.420794087854086
9.939180856540279E-002 -0.715177473802156 -0.349158040886655
-1.16204290641491 1.10059296269122 -0.809033297908515
-0.329945779993276 0.258014294096239 1.12246077442878
5.531580830958112E-002 -1.15966800171035 0.312838580439112
0.527992234326540 1.43158441539611 0.418551713623000
0.416010512158892 0.895289164624581 0.471757664795585
1.46198999808304 -1.57622514966121 -0.997596927975147
-0.936294217272046 -9.642688830148002E-002 0.516105739774739
-0.530245111516280 -0.388352652976299 -4.011859361492231E-002
-0.721119410574315 -0.237885488215994 -0.232456673935428
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
101.589454792297 -33.4356451745249 -14.4807723703955
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2252264439747 -31.9321482747649 -3.82563376098486
**************************************************
Configuration num. 160
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21138089940596 0.267036554894150 2.317738668429774E-003
8.911934491908227E-015 4.35150800989535 8.441327536707303E-002
-8.314646825319250E-016 -6.545781450846520E-015 5.46914210747117
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.23558567159891 4.23151060373592 5.54159197201761
3.33387428345360 2.11539471379741 1.35433456634356
1.08907862570326 3.94483799535915 2.67131906897863
3.34844437889245 2.20282169646021 4.17947366331669
2.47626183757215 1.30773574836469 7.575223310701375E-002
0.261709371552254 0.446673718696422 1.23728208124867
2.12746589809499 3.48282775490160 1.37583984532871
4.20988485637629 3.00249380015469 5.47739722673670
2.77942400185243 1.42583197781209 2.81132155140314
0.342260047693864 0.549922900531945 4.20621671793868
2.15047419268367 3.47046972820352 4.12161044563555
6.882854133809667E-002 2.65420551717784 2.71240438776080
1.53928423128256 1.03785441301836 2.72810980477099
==================================================
Total energy (eV)
--------------------------------------------------
-90.1627675385721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.785162527624502 -0.249301691120031 -2.14883932284003
1.15952347491786 0.480451925188215 -0.583619863877776
-0.249630457622809 0.113874242313131 2.11080862584431
1.24145359374011 -0.490888047924669 0.916987502186752
-0.662490877903941 0.465526421220745 -0.715826218318281
-1.766477427669491E-002 0.908802086883431 0.686029856877677
0.319636415709697 -1.09227471008737 2.291258173788006E-002
-0.384796291101428 -1.00671302839764 0.684832824437999
-1.72094067528146 -0.423940891745311 -1.15209383030017
-0.321512904400096 0.469709264993513 -0.403584524244642
-0.826020004993450 -0.110397388262653 0.183545865535582
0.252247114841067 0.512281498970264 0.163049777085294
0.419073296437911 0.399731923355747 0.238410947863110
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
77.2305519441167 -59.2630311859150 -30.8943574422855
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.8673495142554 -8.31403581190052 4.53420358000226
**************************************************
Configuration num. 161
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20884908659387 0.262015187648604 -1.415145818952848E-003
7.441519594919853E-014 4.35071829165173 7.957226310966815E-002
-3.520751028893276E-015 -4.622241914695744E-015 5.46099730825078
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.29388933713075 4.25215479181757 5.46544075938368
3.36002160048108 2.12288744292713 1.29148263147436
1.08461888589381 3.90657809465013 2.83487900260441
3.45895061943583 2.12120120828528 4.24328912401276
2.35015292939957 1.35970215277980 5.35754464613563
0.232728578186953 0.453271391095639 1.18163514227742
2.11867259634124 3.38211646703751 1.37629754026073
4.17420568187829 2.88992729015798 6.960946983814459E-002
2.72671927307096 1.40638741962946 2.73474141493799
0.262662788549492 0.508983880069482 4.12794020870373
2.03982318554198 3.37349274117251 4.17024671860041
6.043144492475475E-004 2.66223606807139 2.74236876948576
1.65338571557954 0.941681324754005 2.68996423854383
==================================================
Total energy (eV)
--------------------------------------------------
-89.9461737406787
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.257246470390710 0.305753361559063 1.87482001041767
-0.900422486583809 -0.997960640639562 2.22285219464455
-0.725879588358020 -0.996281408936994 -2.07643252822509
-2.47008680463514 -0.328962287334312 -3.63135185942708
0.566576430096217 -1.25703981105453 1.31941680941400
0.708636407388651 0.208364160035331 0.200381654412691
-0.958176156036422 0.762759515171576 -0.439963538678739
0.889520036495411 1.13901510770412 -1.23625726926660
-0.311822948704995 0.517647024595583 9.497052083196253E-002
1.13952839947824 -1.15512864234022 1.00360417477835
0.632296685483594 0.442434606786940 5.358901006258503E-002
0.680332641546010 0.325599083486339 0.864320701121366
0.490082576690696 1.03673267122733 -0.242919018020750
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
94.2067078683784 20.1889348226796 -9.15553376552889
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8989400135266 -39.2773783517395 -11.5995042163075
**************************************************
Configuration num. 162
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.826802738362814E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21705422934638 0.261647433578626 3.346816232834544E-003
1.446111598339009E-013 4.34529189830636 6.819461112579872E-002
-6.436583661508103E-015 -2.757159597481298E-015 5.45641740758145
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.36199262699240 4.27025851179395 9.102508661142059E-002
3.33811936930562 2.10526717917965 1.33972527177138
1.14077872273142 3.96015487281774 2.83435341730273
3.39772771891171 2.14203506122340 4.10098369148140
2.38622849039368 1.23715982482243 5.43424207095240
0.276847615193302 0.509765973931279 1.19208449881381
2.12644075951262 3.44585502059254 1.39434814432350
4.18452915313331 2.87657807986285 5.42704865850518
2.70058332182712 1.45303750765575 2.72972949783129
0.324254115731005 0.353548915037776 4.13020450351756
2.08775932836823 3.31939688432861 4.21831790922251
4.728011536879320E-004 2.69825539829276 2.75237424536442
1.46562405199778 1.11409010824829 2.66523820450928
==================================================
Total energy (eV)
--------------------------------------------------
-90.0148822934975
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.31174432072055 -0.819704289765577 -1.17555330681920
1.41211851711748 0.636142843034331 -2.44781036796351
-1.20373352766653 -1.40665924673810 -0.146430130636739
0.406735819528990 -0.430934372502315 1.84102318768847
1.61843005388443 1.38884619355825 0.159754157851470
-1.048579712015007E-002 -0.323564530240110 1.07963745797846
-0.186260267392538 -0.719286443713971 0.597216557397351
-0.600293122359366 -0.628968532646931 1.19675609985465
-0.616612272181117 -1.00321958419612 0.156291312049205
-0.917903480574547 2.15433574837405 0.736436583463822
0.112749942391304 0.884010149234720 -1.39391556619572
1.17420629359570 0.212100489799803 -0.539501157334740
0.121407539040977 4.785909918882179E-002 -6.041819657005335E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
97.1302504108641 -8.30420568433040 -37.0899496957686
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.6992298194255 -44.6462722637397 -6.22681261940899
**************************************************
Configuration num. 163
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23214850525453 0.255195565967206 6.088890284647659E-003
1.481331790772676E-013 4.34375488260055 6.222230596279631E-002
-6.526168433822465E-015 -2.205297403068062E-015 5.46441535445647
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33770105472690 4.30037971877945 5.51605767646597
3.42931160363210 2.09567454803632 1.31053854000227
1.09681806945424 3.86684630018412 2.83171652372483
3.41290981332194 2.10497660583786 4.17189540471635
2.47004127980643 1.30828157649409 5.46255401479583
0.327336785516651 0.543270719923278 1.26290310728598
2.10645148181107 3.42165158634310 1.46509503940477
4.15794187636326 2.89585418563578 6.171299443059311E-002
2.62821152372363 1.48286248350190 2.69827214692556
0.243610418653098 0.457440701426474 4.25958548944971
2.11750960232500 3.41749126543205 4.17419907310952
4.19568622708358 2.97620528865104 2.75416126616040
1.59106845540496 1.04597889395598 2.65381528927271
==================================================
Total energy (eV)
--------------------------------------------------
-90.2700134800530
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.331997659357826 -0.533302352213779 1.44815374837364
-1.23872480279735 0.322037426017548 0.843495782525613
0.561582099680310 1.11320670600042 -0.701118217159987
-0.735506318683404 0.178093748928904 -0.210767259917999
-0.949584735291180 -0.577791888328435 -6.301444995074802E-003
-6.057556151797411E-003 -0.317523696489361 0.131338817249152
-0.210588261297243 0.143497970871427 -1.88753347869196
0.993657198971173 0.922995535750470 -1.25353282428197
1.29137048023932 -7.934875718859499E-002 1.15292249722440
0.508869626398014 0.534516389701302 -1.14292564628885
-0.363010366508612 -0.105036462021534 0.517500038587725
7.234237402713650E-002 -1.40661535305656 0.784127083460020
-0.245112953070380 -0.242724264114812 0.322439075147684
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
97.2022526102565 13.9757797889842 -25.0276673677364
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
44.5842610861428 -44.8282572885709 -20.9242122724498
**************************************************
Configuration num. 164
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24653971749527 0.253958473655249 1.488087019901244E-002
1.468169857512087E-013 4.35715707901094 4.485620056347273E-002
-6.566064361307256E-015 -1.872744920495974E-015 5.48296915827714
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.31372095905539 4.27615122627712 5.51417988982086
3.46832613020654 2.13277865376567 1.34625789155506
1.05257763092096 3.84853115605483 2.79526446061327
3.41329171465396 2.07203581270365 4.27067394592299
2.40493687635725 1.35063003040126 4.845103968202109E-002
0.339449576372268 0.566174877001534 1.25556119907631
2.12610545619292 3.34994175767416 1.28061747043914
4.19749861999495 2.99615420076368 5.48230360796143
2.74450848256038 1.50904078510519 2.73937156021561
0.246588537405961 0.527291301392105 4.31047193725483
2.06395438154236 3.40740055400288 4.21930295730593
4.21274115479386 2.91576912036677 2.88626271253703
1.75919927844221 0.925962823492262 2.81467811977001
==================================================
Total energy (eV)
--------------------------------------------------
-89.9617754434771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.483277173592040 -0.319662504388888 0.572778617478770
-1.10307062022859 0.601248331877284 -0.739682785021617
1.54917772598325 0.989918909590412 -9.033873853689919E-002
-1.18923622363560 1.16294323632695 -0.671165920425124
0.720023311793527 -1.07483978338154 -0.499333756866537
0.139306639823096 -0.697991739263602 0.983311972103130
-1.20807384033299 1.26435027153993 2.00108981937042
-0.124950810134109 -0.864755527723199 1.44000541543916
-1.76935438093909 -1.55898172212044 1.31591277271107
0.805625452657914 -0.329265171434714 -1.50258610499066
0.255283681918789 -6.345948320785628E-002 -0.948578876363081
1.03729479827353 0.658411418223696 -1.49035808195139
0.421542665978807 0.210300807475667 -0.366514542431979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.0342149005088 -2.51600201262864 -32.8226572605827
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.3801197302758 -6.44074369423672 -15.6149751154813
**************************************************
Configuration num. 165
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25067025728566 0.259937786349692 2.335006551224590E-002
1.440756835636203E-013 4.36717715374136 3.363524303274387E-002
-6.556392327624765E-015 -1.670015432168706E-015 5.50467796286856
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35683993667201 4.26546872048015 5.51302018433196
3.43210697961608 2.20103791694854 1.38710838811858
1.14037566053016 3.94426932056535 2.77012084172496
3.36900685525300 2.15936092319338 4.33851881489364
2.54444474281333 1.30308775374823 0.117458539159594
0.344165094078406 0.588852861804955 1.23392021041592
2.00571732577821 3.42597697197059 1.32841016330595
4.11790289708410 3.01961100928093 0.108771809999188
2.72732194580238 1.55227878276306 2.89881049674880
0.344308169347892 0.522007632623427 4.22499446400179
2.13074005744626 3.42980385378933 4.23475827486497
6.928337310981859E-002 2.71937702227038 2.76460920518729
1.78533485993383 1.00315935448813 2.73782424125883
==================================================
Total energy (eV)
--------------------------------------------------
-90.0716578041743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.46199471149159 1.73250823380400 0.787948378774520
0.186314018804826 -0.964312590970803 1.46703511158135
-1.24483543616392 0.388602563809768 -0.233581629595696
1.23626180729931 -0.288936613079259 -0.651132066713116
-1.27394149592289 -0.643377863678217 -0.917879316533713
3.867103907679515E-002 0.126701137768003 1.24662780635616
2.00456569029881 -1.34321047629558 1.04966026587477
1.30739472760629 0.384242152076995 -1.29824743139004
0.298610085521410 0.131685621950635 -1.72563670579351
0.286791584264318 0.621232953448123 0.145802210662556
-0.236170534730950 3.093400913717016E-002 -0.346516655668842
-0.850594015426370 -0.279289120783850 0.319215372543342
-0.288908497649763 5.648163737014038E-002 0.163709453180970
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
68.6077162884852 -24.1558514768278 -57.6655501509585
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
48.6170536705497 -1.26655927219904 -11.7936071111067
**************************************************
Configuration num. 166
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25445891499399 0.274978960435930 3.411742783205769E-002
1.474267681281861E-013 4.38208599532085 2.072960096833490E-002
-6.582029182156306E-015 -8.934554386132701E-016 5.52248646319561
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25595368391939 4.31889189790024 3.569961889057700E-002
3.38759929899018 2.21213828906703 1.42535805771069
1.10996444107296 3.98864682127008 2.75857636602414
3.44242779071578 2.17473212641776 4.31230816971160
2.56509703860795 1.21625261036660 8.521955332770655E-002
0.382946140883403 0.575646972482109 1.36397443215205
2.06161599027752 3.43425619865696 1.39939625743967
4.16536691302963 3.08271632271947 9.701771668136737E-002
2.73643936211769 1.61559375445990 2.81249907645592
0.287624250447541 0.598940325589100 4.27459734833953
2.13696522207015 3.48867538665141 4.24930810368997
9.094261176741744E-002 2.72944010957628 2.82127364672799
1.86432971386548 1.00198210423115 2.80364087221921
==================================================
Total energy (eV)
--------------------------------------------------
-90.1958783004875
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.09523442278096 -0.451592996319961 3.186863827019226E-002
1.03389119673664 0.501843090264222 -1.72636499413633
0.146806191546536 -0.108755798324251 0.643807745884687
-0.752776144766902 1.10752773797974 -8.700805789035838E-002
-0.593365373929322 1.55540648499613 4.645221192081680E-002
-0.812024510217346 0.732371711838822 -0.175408824699961
0.632056247818766 -0.271006044115769 -0.548247411575655
0.257938024022153 -1.01158563780617 0.205351951398668
9.190759510160419E-002 -0.456597170495368 1.40665748965337
1.30884924378492 -0.473893773178830 -0.170819346888637
-0.664674828715708 -0.348359526867147 0.112245264643190
-1.05534418465678 -0.362008892096657 5.725114642217511E-002
-0.680274919752021 -0.396234730152280 0.201414550294720
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.1532839179203 -91.0986091387980 -94.2690924383297
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.4679364066128 2.41615650660337 -45.3076176184044
**************************************************
Configuration num. 167
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.798487731930449E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25143318765369 0.280937600775069 3.281401912189830E-002
1.456025566530722E-013 4.38908838338712 1.052525522009770E-002
-6.612017022100687E-015 -1.854163101517024E-015 5.53479152414257
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27092267535171 4.29063058541133 5.52189159251785
3.44297222255322 2.17888178072290 1.31644208314373
1.03793827710335 4.01207199335840 2.74988142476981
3.40135486405279 2.24458106085289 4.26088364855157
2.57651875462049 1.24865854374197 6.870141367291345E-002
0.352958940903023 0.673220638833799 1.44891570690344
2.09470395912822 3.43334894313381 1.38179973484952
9.981439062790580E-003 2.65449906284352 6.529543411877614E-002
2.75389546927174 1.53400554917474 2.76042988381466
0.340048734494816 0.592319532105153 4.30193941235220
2.10623915416694 3.44189447022415 4.21103316745910
3.779437719553250E-003 2.78471589643244 2.89926562865929
1.83261498843670 0.919149342298315 2.98287729036342
==================================================
Total energy (eV)
--------------------------------------------------
-89.8420096609793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49917615939874 0.179019152170027 1.67325280343292
-2.27715900931171 -0.444646130740349 2.02641170132457
0.745477543679156 -6.818812703222099E-002 0.101178227043347
-0.175375269525374 -0.980732506532667 -0.645792453805150
-0.886793734477829 0.536488773262964 -0.671577296091399
1.84851823901527 -2.40180844661130 -1.71903233784238
-0.768650058981598 0.662574656266696 -0.522292777965711
0.250529946535745 1.99975431322387 -1.08164528193792
-1.536580951885732E-002 0.291666030338493 1.61878368158486
-0.201140785556256 2.087396694311697E-002 -0.517104354441968
-0.190405538097739 1.040371959809953E-002 1.05191791631776
-0.185875161859968 -0.225094935316870 -0.880424393338745
0.373866413340883 0.417430511479736 -0.431890146525938
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.1116640429776 -90.9624172356657 -116.374444586512
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.5035357604001 -0.474465912925271 -34.5390488682017
**************************************************
Configuration num. 168
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.790157339890492E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24975098454811 0.281245511424541 3.382276228197112E-002
1.493146220822942E-013 4.39147633841870 5.234349733351453E-003
-6.568640195926963E-015 -2.299846489371038E-015 5.53692888284055
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38210194748709 4.29659914548186 6.025567675638456E-002
3.39612311470043 2.13972092239128 1.32282524710654
1.00330402889904 4.04895149009645 2.72593061012903
3.41224200072828 2.27698871381689 4.25068444000162
2.58272035752069 1.34974200949047 5.55802976927235
0.414883949784586 0.650286367934127 1.33513355828065
2.02396316634268 3.42459818332944 1.43218911657400
8.425024770498003E-002 2.71346541155729 4.696224730414515E-002
2.73488925009929 1.58973261386715 2.85773454531099
0.428955731468234 0.553683199271869 4.22976757705601
2.09983362272649 3.48821642925018 4.30669128432910
4.18699359606167 3.12368853608179 2.82470938385528
2.04263547957647 0.744363327674467 2.46807441775020
==================================================
Total energy (eV)
--------------------------------------------------
-89.5977237146485
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.07053501207382 0.441114511231117 -1.47870864257820
0.743277941749097 1.96319722911930 1.12115377922780
0.239817377654689 0.213148442391322 2.57773680708717
0.970930154080063 0.116259532979549 0.495880464968433
-0.707393456684737 -0.909351208671094 0.641266760108676
-0.682294852277834 -0.505577975558517 -0.102146493759851
1.46163137533672 -0.602878174498705 -1.75764497415256
-2.00131897081328 -5.649181992388179E-002 -0.131256325249340
1.286532597803237E-002 -0.506526698203604 -1.69873564617639
-0.860115722262676 1.30438228590216 -0.245773193219151
1.50580476462938 -1.04210937834588 -0.836513686556378
0.118369926559970 -0.584500168249482 -5.657452269219548E-002
0.282690036567768 0.127610335887160 1.46433441982791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.9979230736852 -53.3357572106957 -157.568719091908
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.5073038895951 28.3117837306572 -4.28692020062798
**************************************************
Configuration num. 169
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24094755929595 0.285875960005250 4.363730203879683E-002
1.524835355926122E-013 4.39287454920920 -8.464006311836428E-003
-6.597679590317864E-015 -2.556480595656090E-015 5.52705364946738
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.43841010466044 4.35762005855624 4.158454865584141E-002
3.34196731327958 2.23654145142665 1.40628241373665
1.03361054378353 4.04298237111855 2.77251928966850
3.49856312626848 2.32167179622637 4.29320106364624
2.49498602754402 1.38285607494147 0.105356262136171
0.343910248619711 0.574381908060776 1.30201090202356
2.06194902382016 3.36936363684345 1.38055353927204
4.21369883862048 3.08321427844878 7.024362816477935E-002
2.71739439900781 1.49194042993719 2.80241748969918
0.438142473385465 0.606132538804986 4.10485805427923
2.25151837574967 3.43785920254965 4.32110937468849
4.16297432086333 3.10411666523629 2.73292442939168
2.52453552993728 0.414200229055752 3.02451067067648
==================================================
Total energy (eV)
--------------------------------------------------
-89.6671973100301
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.541390640992366 3.140319906283055E-002 8.322605630276356E-002
1.23932613853909 -0.743671726715621 -1.12610803254446
0.264196271995132 0.652508311583493 -1.70865966914685
-0.534526362468617 -2.13580566820027 -1.37938374006090
0.447446020993048 -1.33259841831727 -0.981540992154759
1.00812116530872 0.118954168732238 0.655259970858437
-0.544847520225311 1.48064639213440 -0.788898661259278
0.751509788969155 -0.562899684449050 0.379662051547298
-0.171367152040814 0.394546569065549 1.78080866817748
-0.127241450178563 0.511877913453525 1.98440755317378
-2.43025998043814 1.22424521766618 0.208293982426170
0.995199044376362 0.182464410896492 1.66386665717322
-0.319486197972565 0.237497528416837 -0.774566875871374
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.2862883696477 -91.1385897346133 -101.201457500851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.5197232933496 19.8521584332028 -13.0344206228487
**************************************************
Configuration num. 170
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23631328895173 0.283467081338256 6.207825523497106E-002
1.543960755278856E-013 4.38786865173866 -2.612345444676848E-002
-6.729094105477949E-015 -2.330394970316354E-015 5.51811683924280
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33165709986519 4.40925666253349 2.470036962620815E-002
3.31806030861352 2.20463073746174 1.35034488804108
1.12305354063351 3.97723443611433 2.77839904598481
3.41446689603265 2.19695560105204 4.26160183040016
2.51926889229487 1.35094546683710 0.136926490766503
0.359667797688289 0.575905440535430 1.40227741592195
2.03697196830780 3.41926157332717 1.29466728856437
4.20958164511492 2.99797510139810 0.138606679169121
2.74423892718870 1.59530603403689 2.86335748349437
0.464783714159963 0.631563638390517 4.26954131152153
2.12197458102715 3.43848232637722 4.27323886735841
4.22643297863673 3.05920077724541 2.85623080838675
2.45933152480046 0.584976869147863 2.90175734492359
==================================================
Total energy (eV)
--------------------------------------------------
-90.0588047363949
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.430295446996347 -1.36453172756619 1.13267984146801
2.17608602784308 1.08861918920934 1.00828752604265
-0.606602282125939 0.131774048426964 -0.417162422697789
1.63846498888210 2.10530447736137 1.88142054775604
-0.673599714887536 -1.72206598676419 -1.67436828642256
0.118542805417740 0.372022730491704 -7.747326910068228E-002
0.507323620315722 1.090930731419192E-002 0.841450597753526
-0.452108086783288 -0.132605415182782 -1.36771643372207
-1.25643985717223 -0.335856341425034 -0.634036184956485
-1.34736792971796 0.384058817388170 -1.18599159872798
-0.252786675525883 6.979988336493952E-002 0.498505498495214
0.530950963197906 0.700408672688783 0.281772124185237
-0.798633586438271 -1.30594370732764 -0.296175322739606
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.0922310675936 -20.3285988944404 -79.9413280017872
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
46.3770474430275 49.6055397157445 -18.1756612056443
**************************************************
Configuration num. 171
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22900270398039 0.277641827279739 9.177509282089445E-002
1.533499396466869E-013 4.35559404542955 -0.107629017610427
-6.201358726078348E-015 -4.735512051031873E-015 5.51706165832638
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.32970014780995 4.28340619512602 -4.560285096042575E-002
3.41893468844460 2.13190359562726 1.37694073928809
1.07119616386026 3.85645133443777 2.77431532688098
3.35517507573345 2.18450145947925 4.26387723643285
2.61665414841215 1.18399906581761 5.52480461276701
0.486895413231158 0.628824878659456 1.38209806169955
1.99525832374411 3.27040773974532 1.23176614517334
4.12020011135741 3.10836387899920 5.092611002261220E-002
2.70809731106461 1.54746783300764 2.74733944515449
0.447618333412787 0.697606077565648 4.27053302854196
1.93484886386594 3.31661922174518 4.24072400134091
4.13764052783644 3.05399601534930 2.88508193168873
2.34666374151744 0.429289717531225 2.69163494414875
==================================================
Total energy (eV)
--------------------------------------------------
-89.9750293059774
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.542659264522275 0.263316634269480 0.890824447440527
0.453935500748608 1.17006325744454 -1.94610049203538
1.23959984680523 2.33417730636930 -0.482776980854740
0.597902968528379 -4.369079962964966E-002 0.351890772833796
-0.418476089845519 0.255206507154177 0.714895314331340
-0.925526916691959 0.581159462869460 0.396648807427131
0.218344267284852 2.292854906979184E-003 0.840904432995988
-0.818272325535668 -1.31858594393435 0.382245344888046
-1.10229537746806 -1.61089769596103 1.61689819965547
0.251589215326736 -0.758376698529949 -1.65770313597932
1.61272203503701 -1.09326180277610 -0.835069178574563
-0.544969531798317 -1.216706072934816E-002 -0.642117689050595
-3.432186319577626E-002 0.247963873680771 0.360956638250868
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
81.3474185562031 -52.0139370684320 -99.3424653025435
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
43.2601308916818 62.9904950595768 -82.2526941567336
**************************************************
Configuration num. 172
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22287521725734 0.279791060972458 9.936455300166606E-002
1.525677821446184E-013 4.34717896201193 -0.129221347595168
-6.196263945376753E-015 -5.377082156208141E-015 5.51262323155690
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25945224682509 4.26390272918131 -4.684567695991738E-002
3.39434176579465 2.15211091459562 1.32685873177604
1.06363677318304 3.93964717457505 2.72510069661467
3.44411685499368 2.15929871110673 4.25485092506648
2.60775883536359 1.12894897574442 3.416216644176683E-002
0.511320408354394 0.746856042871236 1.38269928981334
2.04681950629076 3.27546823724186 1.13355481244344
4.10347405373494 3.10776818384624 1.250274369667878E-002
2.69557534083134 1.44355347198303 2.75064290281003
0.453460964981888 0.682039601423608 4.12864729938680
1.99519766002397 3.23990604048243 4.21223988224179
4.10994698286200 3.10106436234254 2.84706149031154
2.61619533802391 0.333622789387746 2.88988704866177
==================================================
Total energy (eV)
--------------------------------------------------
-89.8681182917057
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.76452773683691 -1.06355141898191 -1.02195833270952
-0.974007170741498 0.396712011442530 0.142835390476479
1.92615478048964 0.452098670209286 -0.119644466553391
-2.22799542488537 0.580888188287165 -1.10602257230038
0.679325548781448 0.967191470184801 -0.221270250738176
-0.376162744115031 -0.965374678736170 -0.327923937378610
-1.14554015796676 0.380254814630230 1.93201136454895
0.656397185797438 -0.741964227355584 0.559651053155206
0.426934558930065 0.177113737626212 0.855825320987741
0.691707927468308 -0.769723711522366 0.903107824235296
-0.515043338026983 0.717406312493760 -6.468972214192806E-002
-0.239831707178872 -0.215854909169040 -0.986895476415959
-0.674169773957257 5.693023010268130E-002 -0.546267734829026
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.2891869894813 -109.738307476841 -71.3749164635083
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.11078386266930 78.0748701144596 -88.9259944811754
**************************************************
Configuration num. 173
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.915692035107886E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20507514378998 0.273378918651752 7.511009479349098E-002
1.457591014769129E-013 4.34111398147753 -0.130620982803121
-6.473794536222491E-015 -5.641955311415085E-015 5.50861049840261
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.27952981562092 4.18561052686063 5.35791874217414
3.44754490043295 2.17262127618877 1.26474424191695
1.12010393407294 4.00902262847019 2.56787010474678
3.33055073640458 2.14168509913196 4.17320366348890
2.61806956345062 1.07050951863336 5.46843796358505
0.509903921897753 0.625370929527296 1.31896120765902
1.95312594620054 3.09392233132995 1.20943591246338
4.03502260474860 3.00060727961385 5.46666187068304
2.75525529128231 1.44571733038041 2.72467831706546
0.496050919629356 0.654662974005967 4.15044529796560
1.98292770939128 3.25338635709233 4.10524990768331
4.11660290877337 3.17751239231080 2.62159037394398
2.44490641222582 0.244915303709794 2.97410463888287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8031907447944
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29312721685981 -6.655297297599116E-002 0.280318771674108
-1.63398648352441 -1.15553283545618 2.03680952590828
-1.30134522212872 -1.10227680010854 4.985283380987658E-002
-0.105951855519686 -0.841559942549704 -0.737277485908797
0.169582915480961 0.804409745257283 0.248704661174868
7.407382131207370E-002 0.142778270310792 -0.215310583867893
-0.605968920183710 2.37107022203798 -0.743862373461746
1.55617710265224 1.03576836039479 -0.904079944476779
0.379551865503280 0.230180709884768 0.116654665868169
-0.311085476241983 -9.606757291355233E-002 -1.06956935771376
-0.120487395324665 -0.739153516699560 0.670709709342890
-0.677388393984678 -1.12765891012550 0.887918026945376
1.26267688073785 0.562818122979611 -0.611437996956608
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
108.663248435616 -74.3958965478958 -80.0400151053156
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.1453127793759 63.9649366673512 -68.7119214951749
**************************************************
Configuration num. 174
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.21002531632013 0.275543824002612 6.505938509930706E-002
1.421031051532002E-013 4.34536293418035 -0.127553592122566
-6.954472125446990E-015 -6.627184944108323E-015 5.50728572434709
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.34628861522421 4.17794304484952 5.31762748767424
3.43295413570913 2.17341380472929 1.34983778148704
1.08799839111353 3.95501471877686 2.54655970488166
3.34314049499284 2.05773267938509 4.20600164857209
2.63040434910428 1.08056982728624 5.50676585079789
0.523694426388355 0.657763142392344 1.28959798033191
1.95378224789056 3.26396741209035 1.08228505242763
4.10118037891590 3.00659124681295 5.42474863403339
2.86187360806021 1.42758689932808 2.74044831891723
0.510987450557477 0.657585814138719 4.09606698119983
1.98541495594287 3.15761601257862 4.11450546289182
4.11428033549755 3.09852490392489 2.70269330293244
2.52565354091810 0.240122576197800 2.67955456572521
==================================================
Total energy (eV)
--------------------------------------------------
-90.0492046726235
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.542997510337981 0.918182412686805 -0.277006339187277
0.166617851022777 0.159827048503167 -2.10071422678983
-0.229365647887063 0.468470530405413 0.310344891924090
0.622839683573790 0.847962409860969 0.846102412460634
0.163004195618358 0.632781044475247 -0.330287323976537
-0.204778553376532 -0.205965461828192 0.193249598165667
1.26642675880927 -1.55663296499486 2.15769232399385
-0.157551271439477 -0.279235471402779 0.973719296048709
-2.06677455307269 -1.55005900746748 -0.636927051655470
0.709055296373383 -1.16617454554741 -0.253464442592648
-0.122679189168840 0.763191824167407 -0.492140201439483
0.406752992784397 0.691872804560026 -0.664198169346600
-1.856559319770241E-002 0.292646588196863 0.279163616264819
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
100.072797258850 -60.2956745224372 -70.9528164173262
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.5666280450716 76.4168439247102 -47.1366370527784
**************************************************
Configuration num. 175
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22926420490980 0.275884993415684 5.716608428156569E-002
1.405092061702511E-013 4.33563045076659 -0.109255080989835
-7.459444228501465E-015 -6.681084386092311E-015 5.50857745349362
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38244507685216 4.19287063928567 5.35617949840883
3.46461229588860 2.11704051171088 1.22029294936138
1.08400346730499 3.95351393482898 2.56761872799437
3.41078088733218 2.13402942557697 4.13145583319953
2.74483616100564 1.07648468055356 5.41776167969757
0.538914069727218 0.624614005100498 1.29059444870307
2.09154475702582 3.19223747022570 1.17278355863217
4.19346980593291 2.96094146237930 5.43235505155764
2.82028300797450 1.34637628976766 2.67959971273201
0.579524219474324 0.693339883957629 4.07106048290186
1.94990395351377 3.16072006273070 4.13584764974062
4.02993217416165 3.11191017611923 2.66171069121158
2.56349181116527 0.294227602276827 2.75131090615003
==================================================
Total energy (eV)
--------------------------------------------------
-90.1784963151808
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.467875901130603 -0.106656719650141 -0.311323220238767
-0.665670620740511 -0.170733477673913 0.840743374599350
-0.486818999033791 -0.802590675108996 0.937738653193514
-4.315199207896768E-002 -0.183347792800852 -0.659700312355507
-0.950831603283316 6.078918269021491E-003 0.550472438579245
0.463113228008393 -0.290065899201940 -0.499733338304787
-1.51197806235232 0.803667834692968 -0.721238672835949
-0.252456065541107 0.621873432866175 0.139692231417289
0.222122335507762 0.994945879885143 8.626404261722667E-003
-0.294382907066294 -0.799857164986009 -2.634518418077263E-002
1.24419509993284 -0.137919103578074 -0.297218504443039
1.96882651810531 0.585612805316255 7.355193978829322E-002
-0.159598396817560 -0.545120903585815 -3.543438650717094E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
68.9271139955597 -76.5878082981373 -81.1369927858188
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.53673740851531 66.4281333942866 -55.3927916400993
**************************************************
Configuration num. 176
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25082614938534 0.282116982228013 4.363628813010113E-002
1.393623776316371E-013 4.32402142236430 -0.103887716266703
-7.490735068564322E-015 -7.688379449643004E-015 5.50193966294738
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49214359159593 4.21458412979702 5.40688359386091
3.44762610839249 2.10086730617802 1.18255611947038
1.12022456783838 3.91667706105496 2.62424865471367
3.46703524530253 2.16812945964249 4.03192254556173
2.74332493801388 1.17768711791907 5.40672146121967
0.567413199092886 0.657179223431710 1.26267305101603
2.07443242212792 3.22542635981835 1.09934284157276
4.17693036963872 2.97338839421947 5.38877346309040
2.83071630264531 1.42793085104110 2.55121084186848
0.617170533323590 0.588671307324285 4.04305079543550
2.12196148539157 3.17543504118295 4.14507146216292
4.15684699350690 3.13406314274676 2.66366892713632
2.62767421104074 4.28009767523105 2.70433120814651
==================================================
Total energy (eV)
--------------------------------------------------
-89.9248719855154
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.616011180081264 0.791071424235535 -2.04021667820655
0.937396311366990 0.603568726147945 -0.695441252780754
1.22305359198129 1.52254776329673 -0.574637338648727
0.823725108161051 -1.31397555323054 0.209643387680123
-1.06137233329073 -1.75410634558863 -0.539617843504080
0.680680627114296 -0.812844084403482 0.523710472990682
-0.203172836349442 -6.864749681936586E-002 1.49369594939798
1.06866147516538 0.408337425388244 5.068107183775858E-002
-0.964527774746655 -1.06291581237339 2.45146583210606
-0.603628639711725 0.643685896724671 0.196936504015396
-1.68745563369392 0.995006501699001 -0.390639960583311
0.515303844853354 -0.739561420343048 -0.327008197828774
-9.373536327402705E-002 0.786107965253136 -0.357321294510592
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
74.0641262565558 -22.3717356062511 -98.1397396529481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.65382948934184 39.0884258294550 -45.7711344047498
**************************************************
Configuration num. 177
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27426363862697 0.290203433453111 2.606312987139310E-002
1.410525228239170E-013 4.31338137343759 -9.710174557050519E-002
-7.413274251662042E-015 -7.440867788782730E-015 5.48971865578382
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47559782796770 4.30769579552920 5.32354109883047
3.42656824419721 2.16006736608111 1.16425790889001
1.24743984805026 3.95674111460932 2.67929162240902
3.50661538547145 2.17263235412515 3.97918846862280
2.63784711075095 1.17766326438724 5.25853907440685
0.600260144307336 0.680437448534481 1.26701194150018
2.10305490123588 3.23388737310740 1.10492207142400
4.22257039451835 3.00497562680240 5.33270581921760
2.79899554961207 1.37382639604974 2.68213984519817
0.542928149900319 0.591531046995249 4.02805138255064
2.05924642718216 3.18218511402627 4.01609599231881
1.344864928853615E-002 2.78342099980982 2.52820071537132
2.68875914869147 0.261716211512790 2.54576277451637
==================================================
Total energy (eV)
--------------------------------------------------
-89.8453786269024
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10672113755551 -1.83978292242183 0.311089530666374
2.01552747184521 7.613367835764506E-002 -0.201240861950900
-2.17188303034679 -1.38318972947040 -1.87334545506811
0.993268364332654 0.538991935148748 1.37559191793071
1.63282827689459 0.497104206606158 1.53277601758800
-0.864903701402889 -0.242318133328699 -0.388625540917215
-0.197704505712015 0.383006991389559 -0.439302371761153
-0.615792072208113 -0.717925316127741 -0.269395163906963
0.791693136840886 1.94627946761914 -2.32266811232240
-0.269187093543834 0.521243133944119 0.286265867476573
0.255784044271121 1.05927723816763 0.966222360267747
-0.603405151338120 -0.129851365095113 0.756711061376002
0.155316000291046 -0.704546829135876 0.255016633521353
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.1040482960066 -10.2935922321575 -88.1730924972086
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.798622480700648 78.0355024053538 -25.2397094907142
**************************************************
Configuration num. 178
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.872028423377515E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28572606301563 0.289837170028330 1.563600654480336E-002
1.393013515355260E-013 4.31480753141765 -9.046741405967292E-002
-7.579107967675532E-015 -7.969104393844167E-015 5.47712445591836
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39406313350997 4.22884050623001 5.32162312419331
3.49520892005434 2.17929875866480 1.08779152774486
1.18594079134510 3.95080384593981 2.52202411028068
3.48823043028935 2.12089821515443 3.96067024436933
2.71498566956936 1.18221739884002 5.32822313058402
0.538440837438176 0.595098846404667 1.26465381566681
2.04854573439411 3.23141110715432 1.05428093274418
4.20874525280295 2.98635116758531 5.24872933461185
2.83680298586169 1.46530107011057 2.52624228039643
0.478065750502056 0.585071192978157 3.97966342300394
1.99959951556695 3.25586009238314 4.11367612564045
1.701559310549358E-003 2.77114312842732 2.55104009526673
2.69628759983978 4.31379546187445 2.54659397172077
==================================================
Total energy (eV)
--------------------------------------------------
-90.1664786676706
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.672921321607967E-002 0.622133256880740 -1.38376620064575
-0.346372394160593 -0.631311634004035 1.50618943126677
-0.363988710388456 -3.691796034661925E-003 1.32959810648242
-0.425397012682275 0.253554073936137 -0.258061222983185
-0.672172972826958 -0.690077612693444 -2.636267259048422E-002
-6.066531095239255E-002 0.574497634028874 -0.752559445942242
0.484591758793418 -4.268716522187569E-002 0.615015301622464
0.289653736529874 0.226062186710330 1.04214266729116
-1.24413858992586 -0.517700206282832 0.340404426313765
0.673970530217213 0.363099140839114 6.008568550308855E-003
1.67624049507835 -1.15497082854885 -2.05139282694464
-4.160928833931190E-002 0.330566726275220 -0.536435996479797
-5.746685372080587E-002 0.684280126755218 0.172439188114013
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.79608172344354 -27.8480189504608 -91.1821774919200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.2081290483416 58.9999079765253 -30.2271733545574
**************************************************
Configuration num. 179
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28143197107965 0.290753327073667 -3.191166817993517E-003
2.003178107630720E-013 4.33158799082888 -5.992133708440107E-002
-5.191260870346485E-015 -9.817329568969570E-015 5.47111602368285
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47026169516832 4.30621891458114 5.24853272213546
3.50467614697426 2.22808843674409 1.08977345112116
1.08187414383815 4.01990157993328 2.55309128430457
3.47845780560030 2.24882202447992 3.94220758360525
2.82304096025046 1.17322920457359 5.23026952731222
0.540285182329902 0.648213731484465 1.15728532854645
2.11779856530886 3.32033291038778 1.14417442545139
2.562824979026559E-002 2.70950554290787 5.20942399219999
2.86233311929982 1.46820227338872 2.47694545696217
0.593885561921554 0.748818675831969 3.96088867699751
2.05155449080735 3.31117917899795 3.99938333442060
4.22582274473103 3.16911494316683 2.60167308078567
2.41540712229114 0.299803833893717 2.58506057693234
==================================================
Total energy (eV)
--------------------------------------------------
-90.1836290418510
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.473870958346835E-003 0.345915864559793 0.488829538086606
0.163955997426172 -0.651704643262676 -0.118681113782356
-0.170783715270043 0.605035011781060 -4.221385877148107E-002
-1.836644748817633E-002 -1.21400692784985 -0.754501399152970
-1.64286775126420 0.247184498282207 0.676649854532228
0.350486970507238 0.223037551048317 0.309231420880573
-4.270163874567560E-002 6.110010264379499E-002 -1.89858802701857
-0.735862214068173 1.08698158272255 1.90590126965806
0.256603017339622 0.436828005784864 1.14270719937282
-8.127688884645577E-002 -0.850078739465846 -0.577306314978789
1.02637076439811 -0.641505861108130 -2.204550523848434E-002
-0.395376549395008 -0.624607670639171 -1.06684225086257
1.29907166203525 0.990778247369123 -5.327961104501966E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
53.2202475459490 -38.7994380768885 -99.6602206960894
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.3598764902364 46.8242189575586 -17.1961242132180
**************************************************
Configuration num. 180
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23613390088174 0.322183960518032 -8.606147315025875E-002
2.015281720577216E-013 4.36685685574105 7.723619288238084E-002
-5.063905884497411E-015 -1.082196045272659E-014 5.42346303691427
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.33540750339716 4.34002305411306 5.23217964112390
3.52554061417464 2.26272241373903 1.01460990488248
1.22653150180041 4.05475102707174 2.46567129917803
3.52337285330956 2.24074119433689 3.90095745772657
2.67925889564461 1.34022395783222 5.17279807622994
0.529460766415905 0.701277250882527 1.10017155900582
2.10419319036070 3.36147528492422 1.10095524434241
1.824584677223096E-002 2.76408342252817 5.27753000976718
2.89104163311013 1.60170100505521 2.46849447547181
0.584627723675649 0.786360135032080 3.86576017062502
2.08277153938560 3.43821029999275 3.96646472699248
4.811882818154460E-002 2.90459766237411 2.49468337126996
2.37695573474692 0.620146463307396 2.49330540314466
==================================================
Total energy (eV)
--------------------------------------------------
-90.1905849708760
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.69592453027681 -0.438463063485446 0.233771098215663
-1.03367405049168 0.331243214486039 1.84734086888037
-1.44187194640317 -1.59131304998988 0.996898818961851
-0.792839321003214 1.11491854619959 -0.968280124388101
-0.119794422684708 -0.781357691438935 0.103522793639868
0.524780439805469 -0.537836125360179 -0.430177575385924
-9.157500367887501E-002 1.13102076692051 -1.15846680461065
0.575042347140343 1.71267934702274 -0.911953955140860
-0.118286496051403 0.572579475786530 -4.427234410438283E-002
-0.340863078072984 -0.871450087121659 0.150363958699229
0.856139342179213 -0.534299616881966 -0.410114221060885
-0.340533492934336 -0.145867488735986 0.596104706755079
0.649302296109414 1.655111260167346E-002 -5.827189469518964E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
114.089206184804 -1.80988503930177 32.0798961337393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.82275898472929 -29.4293668335744 40.0064684423116
**************************************************
Configuration num. 181
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23207702635882 0.329616587944893 -0.100597218961535
2.032487427878986E-013 4.37641067714152 8.292466305048832E-002
-5.116823230424840E-015 -1.175599582013712E-014 5.41636951008647
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38807291440277 4.37293446402239 5.15731550271681
3.48206002341011 2.27866152674199 1.00484795775441
1.24899953106347 3.98490574278110 2.52561058168971
3.53308896490838 2.27036035959441 3.85846385014642
2.66893629326679 1.33451387530003 5.21638968508333
0.611118717627293 0.752206694631316 1.03327478248743
2.19262897707173 3.52484253605216 1.02972221521521
3.997204645371395E-002 2.87420209083809 5.23246702864273
2.81516133641403 1.68456409267725 2.46982237999237
0.571064379543565 0.855616718922951 3.89997503246006
2.04093108561421 3.38176195605464 3.93153416276182
0.110053619091327 2.85379638682309 2.57049457835257
2.66788281356142 0.554682907385186 2.50798835398302
==================================================
Total energy (eV)
--------------------------------------------------
-89.7742223589698
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.378179701966384 0.273517697815353 2.81142345811993
1.07236550709452 0.785695229598490 -2.649117206178783E-002
0.772937215711675 2.14985535116569 -2.06264922994782
-0.184145416087237 1.80664519428628 1.15853166202534
0.597301790654422 0.299834410803516 -1.69369915535249
-1.08404777217746 -0.341933586651015 1.64413294563615
9.538709099341278E-002 -1.23866313646390 0.360225757829281
-0.879474379695665 -0.272035832989352 0.114777758996733
-0.683068330639399 -1.11528269838749 -0.769442665360588
0.627841413514629 -2.27440716989920 -1.17170822964574
1.55492103749683 0.162464121808461 0.644580659076562
-1.28587291908886 0.107816357809028 -0.800249797602280
-0.976821802953701 -0.348315261288193 -0.197441668519825
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
73.7825672674198 -25.3010109075729 63.5769151187167
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.3767253437088 -18.0196010656508 55.2423371646374
**************************************************
Configuration num. 182
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23089017900922 0.338632911610834 -0.115476289555254
2.016738206211808E-013 4.38114456453243 7.869658143262355E-002
-4.957073049987745E-015 -1.042529050694886E-014 5.41564701329371
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45368830685949 4.43248055220598 5.25086080442584
3.52429065937166 2.28341803759025 0.994040634812111
1.24580670030047 3.98248327368369 2.49420736583211
3.55923545634496 2.34306289058242 3.85237592998054
2.80254440409281 1.26745688366888 5.01467284876943
0.615444475461798 0.762315520000114 1.08551021489911
2.24254290583296 3.46804265062673 0.908105604021926
2.925840304706064E-002 2.82920562801162 5.21626502460567
2.79538408178071 1.65917128980631 2.39584197910351
0.578511655633338 0.611282282321505 3.82931260717639
2.19531779300303 3.40610765752528 3.88302717254583
4.20830893737160 3.22013142877748 2.27299071093895
2.28787438407508 0.701693361798537 2.30527850512107
==================================================
Total energy (eV)
--------------------------------------------------
-89.7525532675359
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04128868820589 9.885020239818465E-003 -2.33468091892133
6.207881696456387E-002 -7.930099774435040E-003 -1.29441835568667
-1.10159257771347 -0.725479246929942 0.687321897752707
-0.893852686612593 -1.60257003123433 -2.05093073104721
-1.17135211637331 0.398827001594774 1.75820566417854
-0.151022650975456 -0.716802031378078 -0.327091761657119
-1.27853678960783 -0.449372022232703 1.72785765278281
1.39796586584783 3.528039214480044E-002 0.213260031902313
0.568710569228371 0.292538240504172 3.548842730840118E-002
-0.586622131429904 1.26742325319402 -0.442790990575275
-1.05527224083462 0.583436768871111 -0.199380832685420
2.56556112045466 1.16243741042116 1.91220844620092
0.595638187317790 -0.229669287238593 0.308310900275073
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
117.539090368388 -11.8002865552687 45.8815588719797
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.77552036592384 -50.3038825693319 57.0669651898541
**************************************************
Configuration num. 183
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.810916183583605E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24266480598247 0.351528096046010 -0.113573161903865
2.090043310308124E-013 4.38883444955633 5.793052817704465E-002
-5.393159573552947E-015 -1.288864112799735E-014 5.41430814717206
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48813515885813 4.42451100917013 5.13121788843297
3.57990667327861 2.23125374214890 1.00609033376323
1.28531707962983 4.05564916373389 2.48549448636579
3.60680375669740 2.33480649834063 3.76430205138134
2.67493053453545 1.38927506505071 5.09066816994785
0.490412752063301 0.605388597702157 1.12996074317740
2.20972363572954 3.42436149011545 1.02738187296364
0.125334125160025 2.62943365584531 5.22578834623304
2.85857346302920 1.65848520167138 2.41867238149910
0.515431307791266 0.639188286186875 3.77343644838714
2.30207612843970 3.52145277185084 3.95889503717137
0.178816190661201 2.82551528221166 2.59039400168094
2.58236196945908 0.560167954454871 2.40055916342369
==================================================
Total energy (eV)
--------------------------------------------------
-90.1708063693636
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.06729665116758 0.211275270660095 2.09293729340657
-0.848851997363034 1.17997805591395 -1.20583196502768
-0.589554586671933 -0.546093816797101 -0.415341157443734
-0.500467325836427 -0.241391531742454 1.65473000120193
-0.539391439344180 -1.27525107268581 0.331902415560288
1.40413319112691 -0.946727878446640 -0.888562567849962
-0.214305327962928 1.06807708439192 -0.377114529017296
0.856160363857598 1.52541755496777 0.359936854396892
-0.841249332239897 0.483281255818676 -0.168185824917359
1.04392749483982 -0.917369575996784 0.986460586255500
-0.781190942830494 -9.668343893962016E-002 -1.38886162156789
9.245523605975400E-002 6.784831024279947E-002 -1.10156113200223
-0.151796107796919 -0.487122671482722 0.115979163764551
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.6575056448541 14.0091707876136 11.5573714915772
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.0978996367680 -10.4947529739967 56.4091795737981
**************************************************
Configuration num. 184
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24952950000727 0.354555966630666 -9.720518047395044E-002
2.107002728397965E-013 4.37528179470154 3.397067609686280E-002
-6.048781067697352E-015 -1.380300040923433E-014 5.41232980957297
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54893581796585 4.42195138067001 5.22602274990361
3.56572579566368 2.26104966391395 0.980182152613737
1.24406492921034 4.10140337095837 2.47724692138174
3.62556043789678 2.31938623245057 3.82128371513707
2.70962839544632 1.41145838368564 5.09130077681690
0.506371724055681 0.513717762936439 1.06773640008888
2.23529274519713 3.46771910102841 1.01451431404166
0.182615636973552 2.78783183345272 5.24326055308834
2.88701312086278 1.69319181267633 2.40802508894951
0.604134189312458 0.675035903035294 3.91036583746751
2.30009177256509 3.55562389562033 3.87198690773748
0.266044322587918 2.75131893949686 2.52030682910999
2.55470618310853 0.597079326017300 2.21639521283747
==================================================
Total energy (eV)
--------------------------------------------------
-90.2325031651885
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.451974689154675 -0.814273824541392 -1.77848262945956
1.12236495767231 1.79883765526890 -0.246806393292953
0.178020073728889 -1.37136180900283 1.22131347606556
0.358005412404665 1.16259617791456 6.844497283622056E-002
-1.683504918485970E-003 -0.417593153302986 0.887329632808962
-0.634420581146617 1.98084703248352 0.331058940863698
1.29199547271758 -0.234492799642409 1.536173337825311E-002
-1.23000483588641 -1.49248263716511 -0.342125490997013
-0.293327045099649 -0.537717510604609 0.107552414305002
-0.646426603298422 -0.187315579559894 -1.14820775172709
0.281208400761843 -0.293392269858593 0.212570131612923
-0.460673644026535 0.653156180769666 -9.331989454903374E-002
-0.403795063641365 -0.242488614295669 0.772176323175048
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.7566148429601 -10.9140149958894 6.52321634038616
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-43.1969870114559 -8.64281768356045 54.5731550339828
**************************************************
Configuration num. 185
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25611485707630 0.339374424843854 -8.521474508672333E-002
2.119279431460259E-013 4.36812761119192 1.166458775903849E-002
-6.267936509111579E-015 -1.268128000677769E-014 5.41197466711387
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63002445031880 4.45819445692495 5.21937472231764
3.56150266704078 2.31161092940714 0.952114408868830
1.18445354954203 4.07497905281225 2.56958888729785
3.65747420874498 2.42919340655704 3.82175953442798
2.76323795445541 1.37775042237310 5.12566980413940
0.499935399764464 0.708438525637043 1.09374855042999
2.33694749383316 3.58415562012408 0.999785620979444
0.197393664198452 2.80282684157360 5.27277603217756
2.85861156277465 1.73691956753486 2.42054935120853
0.524611742936835 0.697643260155259 3.91158303168435
2.27898991605282 3.53011972589259 3.86303107301393
0.196626445956589 2.80109661350926 2.56547406220921
2.09159455020872 0.919827910501603 2.53919851507528
==================================================
Total energy (eV)
--------------------------------------------------
-90.1636127707739
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.90357373785723 1.07971498931331 -0.685660062019877
0.118386419931516 -0.132962859770022 1.51975590028565
0.103913305604456 0.725205339100729 -1.08477716025753
-0.631014036788874 -1.51703121736213 3.353508911173395E-002
-0.682988194042157 0.954939556670002 -0.211699639811909
1.64249239702901 -1.37105476550977 4.800997540375719E-002
-6.240731430544581E-002 -0.580244437633305 1.45695342069225
-0.661891684637518 -3.793344737591953E-002 -1.36904332687043
0.295330109444229 -7.479395553962008E-002 0.175642064969770
0.769870440919700 -0.796559141042239 0.443130805813373
5.132911355528518E-002 0.497219168650316 0.933860965808513
0.287907251967513 0.720897118165598 -0.846254355487085
0.670162442682528 0.542859027858726 -0.406454149982805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
66.2795142407425 25.4991776227831 26.6377516661359
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
30.2432594520668 -22.5863226606424 20.4358109149528
**************************************************
Configuration num. 186
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26579358952349 0.323233074499107 -7.450721215836033E-002
2.094100892473668E-013 4.35818015323976 -8.484015126691074E-003
-6.449876395156513E-015 -1.233004031830364E-014 5.41385238133176
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57284193668774 0.175356273798061 5.25168553840928
3.57490152299810 2.36294462610899 1.06310954826316
1.20164917684830 4.13518891193400 2.55029814753984
3.59789465603671 2.36438418882589 3.84971584439454
2.72455915285596 1.42998764988738 5.15856870323120
0.543080623676237 0.650732968222575 1.16408447593292
2.32063726220795 3.58689621773955 1.08603772573638
8.481642861089569E-002 2.74515419461877 5.25640097540194
2.95701448601311 1.58210206904134 2.37817475323348
0.518172101088462 0.635990464228300 3.95944508202770
2.33773903079891 3.59587078617479 3.88849164304305
0.185123905195462 2.87050263150320 2.52852370481904
2.09784834984994 1.04244909190883 2.33876846298209
==================================================
Total energy (eV)
--------------------------------------------------
-90.1713329806357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.407483158353818 -1.16827500588538 -0.168608022493629
0.697464201343080 0.249459614334484 -1.33163851193792
0.659609681412342 -0.599809710070705 0.122902067143911
-0.155845808134091 -0.483099237855373 0.194632634743908
-0.724244901117229 0.114292127302775 0.237466718353538
-0.327022140710395 0.802605746760846 -1.63718584290926
-0.601064726335032 -0.139942785328818 0.107991671576271
1.43896233452789 0.840686025715158 -0.428858444219764
2.10847144633901 2.18555499575149 2.16299986116571
-0.270693871066366 0.744675182878361 0.195066825051040
-0.890643543173169 -0.281229984591750 -0.219172576168003
-0.589678016823013 -1.31778143564650 0.323846722024307
-1.74639961988423 -0.913562425241494 0.437544295889878
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
141.168357393286 30.5133257301228 16.5747713638961
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
72.5644552167266 -8.31033350827572 -0.842965273120402
**************************************************
Configuration num. 187
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26785820836067 0.317121454185012 -6.496887455976424E-002
2.118768257129882E-013 4.34468542463180 -3.143945045059880E-002
-6.665847142072517E-015 -1.318810114107597E-014 5.41840941666301
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56517505397410 0.154630391187573 5.25488171431654
3.60969546901631 2.35966092290197 1.04715265839346
1.24667304529476 4.06322945994027 2.48444677768677
3.61442513466790 2.29995660584568 3.86791252878602
2.61392661418704 1.51507016663856 5.25107263333674
0.488436554333688 0.692241523194965 1.03436248763822
2.20128382012418 3.57303823897639 1.19528053005883
0.113128720920210 2.74993900015361 5.22229426548392
3.02377660057033 1.57850456051425 2.53292154263188
0.579731693054450 0.669549945588851 3.96372336629871
2.31442755075841 3.56276805834167 3.91935374436100
0.258980849569011 2.81343410520895 2.48839839728975
1.95547071872500 0.986908452087417 2.55401086757886
==================================================
Total energy (eV)
--------------------------------------------------
-90.1171183713673
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.124623748743004 -0.497168674479861 -0.260473024052760
-0.367338283753730 -0.870791534815479 1.14224240833784
-0.439197361523644 0.533482264504297 1.33855306793564
0.364327079913475 0.700272514553907 1.29138261076075
0.716321399026938 -0.637209852477532 -0.368114795297937
6.279969374713405E-002 -0.446340766522566 1.12364293315817
2.42926203610988 -0.757208886358471 -2.19028915332800
0.212277995961778 1.22403891965979 0.100087765261988
-0.877151978770341 8.038473729471406E-003 -1.89806377009596
-1.02915919388492 0.120833652191874 5.404250127970209E-002
-0.104544217483463 1.960933215896367E-003 -0.608026554859970
-1.74482980462837 -0.901637508612386 0.396780027071738
0.629819472414663 1.54232426631574 -0.117784770475232
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
115.593033964470 53.4963904732984 3.38164770458709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.7659662320889 37.4392118945546 21.5515966738169
**************************************************
Configuration num. 188
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.762904114500421E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30772674232026 0.328269802079363 -1.089438732611837E-002
2.120777387900461E-013 4.34764457227191 -6.585271285656646E-002
-6.841081002312309E-015 -1.329841974841900E-014 5.43420743565983
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54052212481016 0.219613991978277 5.28367684350874
3.57801157708898 2.40491273455525 1.06902554215299
1.12505005797559 4.21306407999836 2.49623056780028
3.56767628699643 2.42104792694179 3.90641078910566
2.60786432640930 1.53246838683240 5.22692613970992
0.425441827405362 0.691087762228257 1.05898962864932
2.23102745040229 3.70380059712629 1.11987976445719
5.710505075563044E-002 2.80668485436762 5.27813342692581
2.85579477368472 1.63774502063473 2.50889874135777
0.444781635800075 0.681988590828757 4.06438667503397
2.26221860598487 3.65363603701689 3.92084421617032
0.197142660410376 2.87210205873453 2.47619345342743
1.68924827404040 1.45758013333693 2.52829549407415
==================================================
Total energy (eV)
--------------------------------------------------
-90.3339807617217
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.514910988635804E-002 -0.631896930001956 0.150275445861421
-1.06850323056908 -0.749263878218768 1.10889850801373
1.41442764590214 0.883144170442269 -0.120617463767381
-0.168431715484391 -0.387629603184849 0.619357205150384
0.480604247522407 0.682398545753596 0.234723330754988
-0.626782362434085 0.569641138752693 0.706663410365899
0.782258403755579 -0.883823835240995 0.482169017473211
0.150656773214079 0.626836587072938 -1.76927758339462
1.26438237532919 1.32441851200262 -5.177463665278334E-002
-0.954073417532510 0.501945748937353 -1.25902234329197
4.257128776633716E-002 -0.209673215140169 -0.951029171666180
-1.50185019396068 -1.00415562813424 0.756144176128174
0.137194367701327 -0.733260954621751 8.453534732863950E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.381327302049895 -46.3184216415286 -48.5595461304070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.4793174533610 27.9479007171406 -21.0632600501589
**************************************************
Configuration num. 189
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964405E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31270666686458 0.324400920808923 -4.037856290307094E-003
2.094565342599430E-013 4.34755005866458 -5.267207257302507E-002
-6.972094397780149E-015 -1.328086601921711E-014 5.43340374967239
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48367767134999 0.209531600238176 5.33668203051842
3.52378171075733 2.39297168447959 1.05075637071350
1.07100935958464 4.19698285153533 2.58916091497555
3.56450425064647 2.43588931245218 3.91195278804924
2.61779548481523 1.60868622583670 5.30022686161733
0.351808165638742 0.686097626547005 1.08813134061894
2.32090476391862 3.70259726521798 1.14496564435339
4.204366321554780E-002 2.92336390819627 5.15636814833774
2.89193827312935 1.69257013205657 2.47426251772965
0.446909436605898 0.821525202272094 4.01594001390795
2.28358067439681 3.72003065944126 3.85445069088257
0.118990145764114 2.85107966649980 2.44725609742961
1.82169125578308 1.34809514160217 2.45852501589849
==================================================
Total energy (eV)
--------------------------------------------------
-90.1471340979374
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.592957390975099 -0.650754265053682 -0.512111743072615
1.03543975918705 1.47504937114489 0.652506746765675
1.50694513966696 0.344696118442609 -1.02999771433237
-0.565740989818748 0.276632596217136 -0.831891997587619
-1.16231264861538 -1.16573019401216 -1.71163522972422
0.792345630551020 0.509551037684591 -0.370055922950310
-1.49120276202033 0.460159267881087 -0.561621965147366
0.178749693060333 -0.420624349615711 1.12483311783740
-0.503504364809260 -3.482862519906852E-002 1.28801487677872
0.126115009030207 -1.12512405913142 8.963668551257221E-002
-1.12903021560815 3.831146737325976E-002 0.744481882139696
0.721494615589635 0.901071753236629 0.962676554703772
-0.101110035514406 -0.621100678228403 0.147989011231027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.7011050984360 -65.5400561816586 -25.2447510599913
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.24921456224444 57.0305969175425 -3.26684233270270
**************************************************
Configuration num. 190
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964405E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31129543647222 0.291909104817619 2.398050121908003E-002
2.383590980367933E-013 4.36310411730553 -7.666872975259086E-003
-6.551021406704157E-015 -1.283632453604297E-014 5.42561999690715
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.42244289280432 0.232412899788468 5.18239891598474
3.52649062957512 2.43494148346675 1.08841373624011
1.13408091520072 4.19422300557237 2.47576121701415
3.53547667626401 2.46696338067919 3.91878304410176
2.70479673932499 1.47854753027361 5.23568528090563
0.539533802102125 0.851902747751285 1.10376874782227
2.20178769358401 3.62703710923393 1.09614712149186
2.537624653795555E-002 2.91912521211841 5.13248983885440
2.87816976870644 1.75014699755748 2.45023422377198
0.338657755588534 0.736014888860227 3.86230458593484
2.22135461261479 3.64459804420979 3.86001748243261
0.136279092906003 2.90178590121183 2.42965209474484
1.99305657238040 1.21988751227606 2.49152645798502
==================================================
Total energy (eV)
--------------------------------------------------
-90.2261234358380
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.956838737574404 -0.804226507418222 0.238024370289364
0.706724868811294 0.414745122861598 -1.18106406743128
0.865538745721746 0.230287253687259 -0.274009009322656
-0.384965368271668 -1.16458600403706 -1.33977695440105
-1.02621794213335 0.279081539088730 -0.655878773635770
-1.04995655858939 -0.196077852288828 -1.25941333020240
-0.206594427281110 0.521791014765308 -0.809748196557335
0.406096543331788 0.375550275155794 1.47948825931035
0.854138244536650 0.371082362203749 1.44166248337463
1.40409759483323 7.143844490363861E-002 1.08042292795673
-0.727474157615274 0.397623819553729 0.608832648203626
-0.532334516982480 0.457121569743728 0.553809039502758
-1.28105787834365 -0.979560259960489 0.119095404352805
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
22.0129566182821 -40.1644973006363 -11.4983530863379
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.3472099234044 6.18959682333041 -32.6736105878144
**************************************************
Configuration num. 191
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964405E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30585109168673 0.285806266726954 4.315187571201123E-002
2.375092424010009E-013 4.36215722451853 5.374464048806021E-003
-6.426208709431207E-015 -1.290995428611301E-014 5.41436643887333
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44275944384086 0.196847326012551 5.09980106137908
3.54137473914328 2.40061057485153 1.06865342999514
1.16814642773367 4.09361948254514 2.41215422161008
3.55704178585613 2.44987722147912 3.87183447323317
2.61551430557119 1.55229583481516 5.17448035758745
0.495370559691356 0.869927553847882 0.984531713541021
2.24648941533426 3.69853294780130 1.07311330099945
4.256367978920741E-002 2.95041123617116 5.13393780774214
2.91828774009878 1.68433394981360 2.50219375821454
0.371571339193328 0.662636874420682 3.88517743618658
2.16024916033330 3.61331647533826 3.85991587233936
8.635271339342383E-002 2.92205828395422 2.32890579003704
1.89439009138159 1.09320575318849 2.64252073336255
==================================================
Total energy (eV)
--------------------------------------------------
-90.2470294521795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.160965483990308 0.324705614683673 1.84683844008003
-0.183790946921669 -0.512401687470339 -1.14993216539230
0.951277806618600 2.49888266651483 -0.253545761369463
-0.212924799798144 -1.09857322621068 0.789375232684599
0.140355658501580 -0.114024637835025 -0.366004364988283
3.587649574912668E-002 -1.23820639275513 0.222986319437278
-0.341426223953940 -0.555647855809760 -0.153260358076669
-0.491621189022808 -0.550275206879998 -0.338315400879934
-0.867807281864666 4.922759841609785E-002 -0.316539686991978
-0.133602720063187 1.53364626809308 -0.572362120728316
0.991558008045453 -0.496816163018020 -0.748400709131273
-0.218482913184079 -6.594390170280498E-002 1.56769057630718
0.146390816325573 0.227632774103423 -0.530559597127099
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.1103837858780 -44.7994731591954 -25.3932725201103
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.2847756892390 -0.289475469045910 -29.9301486125057
**************************************************
Configuration num. 192
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964405E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32153906519690 0.272422665696838 4.942361956446646E-002
2.457936307205326E-013 4.35737961256968 5.056216366896212E-002
-6.160061336105377E-015 -1.358363820346332E-014 5.41420179953933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.38040748558778 4.41677275250348 5.10113725425271
3.62775009626203 2.43201615284527 1.11921672714723
1.19422196792487 4.14006406002889 2.40747991897965
3.57135827413563 2.40056947085147 3.84729568559343
2.66399795960005 1.52691726142345 5.17041894608740
0.496268948227478 0.744194734502462 1.04293365562125
2.19698644162704 3.61221073423324 1.01212241317482
0.101923974740854 2.96426841838401 5.09028069618197
2.87219077800478 1.73398922767040 2.43350722911140
0.505041749250352 0.828289776092525 3.81052324455474
2.23285684628386 3.62209397519422 3.76214666553090
0.119286595072433 2.91534651349012 2.51058034654528
1.91517111199270 1.14940392486671 2.44166786984573
==================================================
Total energy (eV)
--------------------------------------------------
-90.1303414737017
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.810883037130361 0.810746274548577 0.828901096804945
-0.945732445393107 -1.07085446363127 -2.70312791812275
0.926343583919867 0.828201021642564 -6.153040076645133E-003
-0.859586748484736 -1.13445110525898 2.00704865785443
0.809285798208417 0.196755519886578 -0.553735269031018
-1.07535499042938 0.738694732551116 -1.37043491395937
0.732919636783115 -0.370914039293667 0.635292569036286
-0.606104847688528 -0.228827751523309 1.14185646567829
0.698574017518478 -1.116413518491941E-002 0.570584055341961
-0.637616231469512 -0.365993420045959 0.183895412301890
4.702887997266443E-002 0.200173366509428 1.09650597166142
0.126802458578064 0.499834142906483 -1.73270712319241
-9.153167233148359E-002 -0.115306282011253 -9.621484665642495E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.0204122347995 -57.0209878769425 -17.9098525944892
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.7924848686027 -7.79703519283257 -23.4882587300642
**************************************************
Configuration num. 193
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.721739798964405E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32158798139725 0.273153700545274 2.599034469009784E-002
2.436469837199963E-013 4.35689807639717 7.580949451256422E-002
-6.193916558313965E-015 -1.333950889686326E-014 5.40735113290196
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48648375131817 0.160623902078130 5.04186377382422
3.61550726943689 2.33887362212825 0.976633021619019
1.19390721750299 4.11891605669403 2.43322342507660
3.58952764837578 2.43874215534209 3.85394290576229
2.72780100221316 1.52415340600964 5.05683169170721
0.462299000873300 0.747094649597596 0.950018654262838
2.28183743186998 3.59230362268479 1.05998896945307
6.838065002222865E-002 2.99236536069496 5.07020529047557
2.89059722015503 1.69136677506928 2.50877976028223
0.421971463154641 0.749377285743589 3.79070327722583
2.21841098817785 3.68036813662838 3.81954209697697
0.124420897404522 2.90420186043190 2.35905853173738
1.99352252020979 1.11926221480475 2.47955904221347
==================================================
Total energy (eV)
--------------------------------------------------
-90.2748476143320
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.381555553954617 0.162846116074022 0.710625387948586
-0.521965896662361 0.478238273992899 1.34385796980101
0.302759464547796 0.869866631372015 -0.375574382144289
0.230240073423507 -0.523486282217468 -1.30363301323765
-1.22292428729403 -0.454170635075213 1.28117729893317
0.436915065933052 0.202451187184736 -0.602220488591589
-0.677372818234246 0.576190908833724 -0.801169835848779
-0.166363487178367 -1.13180088446825 0.808413670074221
1.09367265156757 1.05948000219860 -1.94431941425775
0.996733628132256 0.436187411668657 0.494492695797061
0.958008197966557 -1.12809770026431 7.446331709393210E-002
-0.335208032778708 -0.353808891140072 0.511814798303534
-0.730533134545227 -0.218156132555424 -0.206166629011425
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.334586136219164 -46.2493598321034 -2.25209161498699
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.8449764142101 -8.30231379059007 0.107612737272497
**************************************************
Configuration num. 194
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380047E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31987644429930 0.263307347089658 -1.216163033799937E-002
2.559296302282746E-013 4.36231686794338 0.105741311980701
-7.054236031381292E-015 -1.310405402523261E-014 5.39120242702638
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59207140475130 0.217671446113397 5.01388884917817
3.64274935203756 2.31124935451224 1.00377009250457
1.29578750996345 4.18445536816271 2.41653639086591
3.57598560275520 2.40741520331815 3.81890365817284
2.67805690070412 1.49090924563907 5.13657087852422
0.489399822548123 0.748470784804828 0.860228173004512
2.22263300377278 3.59051813199850 0.974781548246221
7.920878655595738E-002 2.89170523005791 5.14704805306829
2.90689771519035 1.57869588140443 2.36186092089342
0.424801058211328 0.745369153491639 3.86861459892132
2.31852748533161 3.68107267151766 3.83345545147707
0.204224617003407 2.88068676301646 2.40368799010701
1.80681388440176 1.36303900403206 2.32987276034789
==================================================
Total energy (eV)
--------------------------------------------------
-90.1324910175631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.97792523059611 -0.307958875870105 0.642662991349032
0.525919970910134 0.836541115586000 -0.684515266874185
-1.65785779252289 -0.738836160758455 -0.675528956822715
1.52044630206756 -0.607076429793210 0.209453123166779
0.147472803171075 0.754648489561479 -1.22078913858950
0.188251887836538 -0.376946147992271 1.36836928557714
0.880200983899227 -0.149634518875617 1.74883522038763
-0.591421327452130 -0.249871566788216 -0.832424106959606
1.22991901759690 1.61343944566518 1.13794796678723
0.994332767752738 -0.118857830860507 -1.07155068556657
-0.150212666637189 -0.667391778067283 -1.33627304431922
-0.632285795656802 0.186657600914146 0.630297003523033
-0.505954865140750 -0.230084021258366 7.791211353979309E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.23691548930932 -56.7286942952036 12.1018999205142
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.6426294589826 -44.6496666915112 -3.27559277003660
**************************************************
Configuration num. 195
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380047E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31209638463047 0.249413893096559 -3.396228209494251E-002
2.647189072212353E-013 4.37025369357860 0.139616407583368
-7.702713639603686E-015 -1.158546974613724E-014 5.37860001404700
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50145087792185 0.252546796309471 5.00333694310741
3.53468237253392 2.30365153855709 1.00761161795839
1.21464287048465 4.12224295747066 2.43874851270643
3.63225693054115 2.37451471125117 3.80005891664236
2.62525836548023 1.56468780662684 5.01649742671589
0.599778553354667 0.755230453466363 0.995061124795640
2.21776330858534 3.62106435802070 1.05233623681020
4.278548592455964E-002 2.92997190882619 5.14383614742985
2.94198914046559 1.60294269035096 2.44815721974502
0.499522619218697 0.708707706305292 3.80539568382379
2.30577646496921 3.64848686365812 3.73439224667255
0.171598432765246 2.85416025199799 2.51303242780728
1.86663057858351 1.15451947192497 2.44411406119711
==================================================
Total energy (eV)
--------------------------------------------------
-90.0097411335323
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.52612394081238 -2.36002231878348 0.365192166919708
0.840456255016225 1.20259270798775 -0.155546030812001
0.855201701522299 -0.318611233044557 0.581304282603420
-0.389783877544343 0.433019123054775 2.785812883428567E-002
0.560051962069397 -0.913417496462729 1.15110769139249
-2.75806564510503 1.21193237446638 -1.05435754993910
0.967376015282880 -0.663921357634523 5.042714116473042E-003
-0.164046093035179 -1.00911459032513 0.797000770841872
0.331013918701739 0.341890415145146 -1.47257292369201
-1.46428791783497 1.17734680033177 -0.140761434253775
-0.282244607978082 8.106896757549378E-002 1.24044079337283
0.162658963585064 0.807148065808888 -1.41136452426461
-0.183641855778456 -2.272506918667063E-002 6.063769029980159E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.9627717272612 -32.1539567936084 30.9695334454159
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
65.4651635371869 -52.4185493572870 30.1862812787526
**************************************************
Configuration num. 196
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380047E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29192930870542 0.258355891138763 -4.584709690815786E-002
2.732471345040692E-013 4.37853442850510 0.177764702397633
-8.374003152177536E-015 -9.430293273391887E-015 5.37184800997181
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50638213395459 0.132951142364083 5.00648881809644
3.52904176277105 2.45273130496678 0.980717016737648
1.25495451072037 4.18094833934857 2.53271532932920
3.53772695964462 2.36052633092332 3.84075804551355
2.70326470447012 1.42073703355312 5.04731704715198
0.468919369517851 0.843976997439231 0.854636284645757
2.18527496726091 3.55599090245507 1.11794790074385
5.699986361317011E-002 3.00992172634462 5.11822389140306
2.88802402195877 1.76023625770895 2.41264044871431
0.474591579260774 0.839924084578455 3.84162915488933
2.22701552840641 3.61718660618683 3.81972555317164
0.150546939363719 2.93710285246201 2.42861457766399
1.85436963816799 1.38903357806846 2.29584418055181
==================================================
Total energy (eV)
--------------------------------------------------
-89.9698864084644
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.59551611619236 0.925875512601661 0.642754474959792
2.09807728054448 -0.939275005967962 0.686489297843197
-1.68096064072881 0.839231324064450 -1.20440063646017
1.68674659805630 0.419084867148867 -0.853009322376156
-0.604573904994692 1.07653946305172 0.342911686272361
0.714829625744231 -0.728603861024628 1.36612033670340
0.160898145347413 1.05355246137880 -1.38987758931179
-1.04250058155171 -0.625923386512900 0.175040157508575
-0.636936049461591 -1.42336274271534 -0.657301413214972
0.946107794393110 -0.794788208658794 -1.07095526851937
0.149956692935727 0.197620135548804 1.22874969583887
2.400122048345437E-002 0.838933536289867 0.535520980378421
-0.251788751526884 -0.800810587781817 0.198769191136465
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
31.5792960710995 -88.8613146827880 102.288264134496
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.0662514363005 -80.2883294839324 38.0966643379811
**************************************************
Configuration num. 197
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380047E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28570390500974 0.263582751374612 -5.324053205297102E-002
2.781012066056557E-013 4.38139907548034 0.182787812573378
-8.710981055391490E-015 -7.484589193494983E-015 5.38251520418783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49067256601222 0.169448800235260 4.97517819151136
3.60591070204233 2.45662688477824 0.934366961624527
1.18904039362485 4.19603927001196 2.43537108257442
3.55641484871455 2.36658655889154 3.76605243823287
2.75012451944166 1.44496256449883 5.02986269202532
0.487143985473407 0.721757659872494 0.897797932923110
2.16960633272104 3.48121254477479 1.02163443986147
4.25297609562253 3.31361409989926 5.04863828430172
2.90757334223341 1.71891450462834 2.33189952054701
0.564531560628594 0.859389119939799 3.82156459501908
2.10913438452724 3.57861088096459 3.81296520820029
8.849699485207795E-002 3.04205689860300 2.47965347305222
1.91161097292793 1.30014691822811 2.27779758268071
==================================================
Total energy (eV)
--------------------------------------------------
-90.0369285402135
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.16136035511920 -1.02795242779604 0.539135296071475
-0.821200514483095 -0.967644615406794 0.879649708715443
1.64547050959512 0.774089579069653 0.548037241128849
0.175185411491195 0.707913362776035 0.219364264763935
-0.829943323392858 -7.849777268439900E-002 7.840605180388981E-002
-7.873473679879121E-002 1.39148378303793 -5.027201391340322E-002
-0.682742574987381 1.81752216246636 -0.124697255065316
0.476086411854125 -0.856822293771808 -9.398160960997085E-002
1.22496973592836 -0.452577841604778 0.258362073389921
-1.48388762544111 1.28432476946969 -1.66974338245549
1.26446972270249 -0.118609550107597 6.440889777269611E-002
-1.53708301384299 -1.73338705894986 -0.731190207012695
-0.503179756508644 -0.712535383797976 8.085326881190723E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
106.053362094536 -63.9567811209710 73.3752253519692
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
52.2350902877511 -83.9406183770653 43.3641019838802
**************************************************
Configuration num. 198
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.644467395380047E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28136649970973 0.273344945125121 -5.098048618992641E-002
2.736371168782041E-013 4.38019604092837 0.175327210395032
-7.885854886239729E-015 -8.306726260444879E-015 5.39264101694237
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53119182087573 0.129613724632909 4.88757301797397
3.65005059427007 2.35302933994627 0.931826216467356
1.20690824731069 4.13368345949693 2.42220962149436
3.55179397906202 2.36884652691442 3.72679813328799
2.62692002669009 1.57838647971068 5.02203131965038
0.546087786602655 0.758864225626311 0.854004892639212
2.08371947321299 3.61729027895888 1.01040610249484
4.27061155299216 3.25500507936206 4.98713274063706
2.93410350691695 1.59950263838098 2.30515192779371
0.536270379603139 0.810620338817094 3.67262304353882
2.15623778730389 3.57791618108160 3.70275823992847
1.006182532883803E-002 3.03418087086626 2.44971778255869
1.90842889929123 1.28415020334373 2.23640085917710
==================================================
Total energy (eV)
--------------------------------------------------
-89.8688435280687
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00607926516509 0.998151461480309 1.14621738990173
-0.730893621808475 0.113630693753212 -0.514271748672154
-0.190418269738533 2.20272890680297 -1.33116609112927
7.193450680842828E-002 -9.499546377992162E-002 4.541934915723023E-004
0.269376818863796 -1.64477822644759 -0.589747505070069
-1.63937387007692 1.53380148494791 -0.551450966586677
2.57097641070701 -1.80554311655060 -0.343297251013991
0.165998062413068 -0.265255485291294 1.00727471151228
1.11574970483293 0.838492600375174 -0.110011043228880
-0.397968369279823 0.361348243730723 1.10009844461901
1.03450257143373 -0.226544759085051 1.33698764195096
-0.147188333872235 -1.01468497364355 -1.13937940188180
-1.10292668788187 -0.976991118660414 -7.949206259540528E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
128.601390252869 -53.5439400682561 37.0243212822865
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.4423216871197 -71.2006037657547 47.0368374740393
**************************************************
Configuration num. 199
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29417063530216 0.277998246925437 -4.349186121724345E-002
2.763358069484796E-013 4.38140142420765 0.150502111867750
-8.636367728369932E-015 -9.059819413305344E-015 5.41066253454159
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47123895426364 4.46181622031628 5.09415871591536
3.53896644314454 2.33269838817483 0.939739326676880
1.20316598289190 4.23224909352293 2.31069301065781
3.55569875842766 2.41054869744702 3.74297043757571
2.61428610954065 1.46598308515729 4.96493034157374
0.498814314316546 0.789151876373659 0.769868550886751
2.21908166874611 3.56188672006460 0.981326962789983
4.29060425210864 3.24954679949883 5.10572445990709
2.92727902176080 1.58003410751393 2.31875723219044
0.455487055193738 0.828046404311889 3.77388941674969
2.28089553451866 3.61493834208869 3.72461419703268
7.373056190402527E-002 2.99980320604995 2.27474389776434
1.58080944239965 1.31557526419176 2.29784617623724
==================================================
Total energy (eV)
--------------------------------------------------
-90.0595702976429
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.173836202645107 0.675090163603871 -0.866481978715948
4.426724174374812E-002 0.279634979027923 -0.921803619940491
5.133336373564076E-002 -1.23014071525627 0.461264162945555
-4.545977991047357E-002 -0.796044493756066 -0.312589935466570
0.703897860436523 0.488030630578768 0.789621895313993
-0.129832632706833 -0.587032649637314 1.03436014929321
-1.00674439867455 1.06543260123812 0.307611292755117
0.270439562216642 -0.447854856421149 -1.60252804364225
-7.696775788248400E-002 0.188917069903785 7.982072469015543E-002
0.815418587619074 -0.975415260170367 -0.446498856346550
-2.07708793454199 1.12019335162281 -0.479008164005848
0.446391984147739 -0.142208314441636 1.73659863530937
0.802216711327160 0.398196857057295 0.226555938610846
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.2216318705260 -173.920290719166 -11.0143369453251
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.0961912885851 -65.7590052155383 5.73347874254767
**************************************************
Configuration num. 200
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30961496255818 0.264405355196031 -4.091236958633204E-002
2.729497403801330E-013 4.37239379026859 0.111065523216909
-8.797175223590360E-015 -8.864778054827094E-015 5.42304539010876
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49315563958227 9.362432956685646E-002 4.93566186728321
3.49171228819475 2.34453226470695 0.828514321056762
1.26245570237995 4.11281374265341 2.29842027755272
3.58792920560977 2.38327520582430 3.75116944958917
2.61147346031107 1.53065894778749 5.01445080083201
0.450429568259618 0.703496037735134 0.880488976638023
2.24952191485969 3.63775567208245 0.938795711043323
4.27309685390246 3.20070018097346 5.07212997321351
2.88313659117723 1.65314374234294 2.30617040046872
0.523671367529608 0.822103857241801 3.82279490140074
2.22083841672659 3.64653262451044 3.72664520527799
0.136034411317459 2.94197883313125 2.41344495418297
1.73536574289855 1.31818793747211 2.20598337555028
==================================================
Total energy (eV)
--------------------------------------------------
-90.1533930253368
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.989733371468661 1.58045337408600 1.03730058174577
1.02695570337450 -1.11477012898045 2.80697183331224
-0.821382810307358 1.70673407987723 0.702634269739716
0.366405738169065 -0.752712596170503 -1.71806547468312
1.079789750540401E-002 -0.705608032303403 -0.244490084337236
-2.863671001729286E-003 0.258423469083240 -1.04923503646777
-3.127027793397176E-002 -0.566094434018680 0.176291450267184
1.28915881606749 0.495607032733556 -0.686669046847865
0.158652032475748 0.656635764383181 -0.109925729001722
-1.40535752526556 0.397603347103745 -1.07362083471095
0.740374120206142 -0.722929027562841 -0.101928649683656
-0.609507357199543 -0.595380337048177 -0.297053628459902
0.242257788900241 -0.645483222087930 0.559954447907704
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.2697313929785 -77.0404714819487 27.0434021800202
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.1064822496989 -22.7327124948883 22.9509565282745
**************************************************
Configuration num. 201
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32032293034594 0.257502642879577 -3.552159572364301E-002
2.678676403009596E-013 4.35690018091328 7.298979826365286E-002
-8.763391723511558E-015 -8.992778835218964E-015 5.44008855004590
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45438798816539 0.157185719112739 4.99563196730583
3.52902683379428 2.33575744268149 0.855248018842336
1.25563930937982 4.10678017058773 2.29761461942139
3.62997331214976 2.25604283736265 3.63517753641611
2.56324455517501 1.48395145627771 5.02309883366199
0.443759345907691 0.769689415396138 0.849747096710124
2.22954297421460 3.64969650091801 0.915918687018416
7.426811073010776E-003 2.90809177281320 5.06806068731538
2.88264612576115 1.68299544433916 2.26255011151716
0.447429883776892 0.786086917118024 3.79921483252774
2.26716759964356 3.62985657706227 3.67034287108751
0.148156442555943 2.85855711236700 2.41360538537096
1.94839317270885 1.19123301759751 2.41594189732514
==================================================
Total energy (eV)
--------------------------------------------------
-90.1545422547847
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.162225260983949 -0.438417783124112 -0.586171294274588
0.912618391814032 0.367039245021606 -1.46956817219961
-0.946174555396967 -0.364784168331013 0.668763899173166
-0.236488607051153 2.64933009258330 3.29174636557435
1.19763867529317 0.578237357594276 -0.369987288414271
9.662477633971034E-004 -0.577735267857704 0.434189039569374
0.292948361152961 -0.885094373446414 0.402397360015204
-0.181344788889378 -0.430039977359009 -0.254634590120367
0.316155753269978 -0.148308057760798 -0.138858889697049
0.107261775033893 -1.03655432795763 -0.725422551447391
-0.349228753526916 -0.144830817266744 0.669245920760775
0.425683342175412 1.00583185300996 -1.63762334431469
-1.39284472692714 -0.612689454218461 -0.284901906499184
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.06503969204557 -39.3298154054916 -11.1750369645290
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8744108677745 -33.2982103216437 7.17086179751928
**************************************************
Configuration num. 202
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34101464134037 0.258044784475695 -2.710968221524500E-002
2.676300964691401E-013 4.33093163436405 3.196779244905032E-002
-8.829417747639040E-015 -8.019842154756110E-015 5.46847609879245
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.45123699753199 0.128513869450239 4.98379165769181
3.57036782560154 2.32279375448507 0.797808534291396
1.22039400745820 4.13132350637709 2.34666413198626
3.67913039664145 2.30981200383033 3.66281930680768
2.69484060457105 1.43908878246696 4.90161417788788
0.465497877048818 0.767001938284754 0.784436935717897
2.18604998512394 3.58534850402967 0.881457043796721
4.023528785341346E-002 2.84184738567585 4.99948564358346
2.90558694973595 1.62937995242939 2.22140708487632
0.384387418244223 0.762776688746934 3.76080689016032
2.16223803951357 3.51565968953150 3.69407893696584
0.110184226200624 2.87856697377368 2.20330751551185
1.97173070879721 1.09669768665753 2.30527339980164
==================================================
Total energy (eV)
--------------------------------------------------
-90.2043146824676
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.331617225150482 0.170586328322186 0.780609744673841
-0.125981269241084 -5.987334069404668E-002 -0.279458983137046
-1.48053008986961 -1.98695023187072 -1.55142569787063
-2.27053266388393 0.544215667538005 -0.818250190500578
-0.852549438380280 -0.125826698398027 1.10003476144791
-1.502966561467280E-002 -7.671427197373581E-002 0.501509079241583
0.923285169882568 -0.506061065365519 -0.337747921629160
-6.120793588179899E-002 1.17101285980411 -5.796110395683446E-003
1.55627650493763 0.998574550084895 0.339940867923415
2.17918889782851 -1.93289360673648 -0.939929475038772
0.280425615861374 0.511361704958597 -0.132756139521536
-7.388929129516009E-002 0.536205766903941 1.41186842326577
-0.415830341495485 0.765233761108119 -6.414532012923085E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.3858440369808 -14.1326080578042 -83.3865361603718
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.0567946421871 -19.7754862737793 -8.30795010276257
**************************************************
Configuration num. 203
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.575664231373790E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36030761695082 0.265447218438946 -2.524660365662566E-002
2.620939555305153E-013 4.30788043731525 3.561523836724913E-003
-8.941653451156602E-015 -7.010508857029673E-015 5.49615972951416
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48223057525591 0.149173633273958 4.96792758433650
3.67247839591822 2.24986018572271 0.727584022561873
1.24518448536997 4.03944588590863 2.16835090913106
3.62681009473973 2.30560360703172 3.58273778117549
2.71959702681674 1.35376373398445 4.96839543051378
0.617143310671004 0.819334333490454 0.766365929723430
2.21586559869664 3.46805663423831 0.800098637481335
4.34210003975327 3.18499533661366 4.94538401628866
2.97988114717626 1.55992002985273 2.13981546338281
0.539264675216830 0.753314067030546 3.64719291360453
2.19156304973846 3.50766769979624 3.61237960797624
2.670934888222214E-002 2.97088006268636 2.27933097256780
2.09097992398764 0.984993391437350 2.19964351561008
==================================================
Total energy (eV)
--------------------------------------------------
-90.2720016775334
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.807468929556624 -1.37958158693294 -1.20733069600449
-1.13944912735504 1.00698043695139 -9.450550854684411E-002
-0.142892135844771 -0.776975851369898 1.14324279608876
-0.106467549031908 0.442537599525317 0.908237813009465
1.19997960766067 0.961390645438196 -0.490415495650246
-1.20778516255050 0.114436895880597 0.171686465533408
-0.269762749073913 1.528497366655461E-002 -0.433525568693023
-0.189529378060356 -0.865382636540334 -5.208895405095286E-002
2.18836144967138 1.35929466039730 0.612122158655090
-0.781563651660703 1.15078054288758 0.345846747662048
0.750361365419894 -1.00312570487653 0.147326127004989
-0.398344252845586 -1.12213045456852 -1.17891055462564
-0.700086136639618 0.105982868051965 0.116621408809542
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.02406186007880 -43.4197289698280 -114.506541379670
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.6852460483536 1.66474510977860 -12.4415908223700
**************************************************
Configuration num. 204
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893593E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37802445265097 0.280420345461045 -1.400880495598979E-002
2.626364659391603E-013 4.29072342912186 -1.485324207171662E-002
-8.908835059199794E-015 -7.196282231402486E-015 5.50537775793436
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49656351445958 0.146166076770200 4.96628696285206
3.66932335766240 2.28340601321510 0.759425058204032
1.35561120545161 3.92842085819084 2.22232328611273
3.62473822377251 2.30280378603926 3.62198594024035
2.80743512994645 1.39146922778576 4.93132454687909
0.590127440684056 0.821739790511611 0.786319095632334
2.25810280727855 3.43884317598319 0.793932589129498
4.448811833126538E-002 2.91215747693545 5.01422493656851
3.06990223303062 1.56767561243517 2.21406010547435
0.551094431055200 0.898928699070309 3.63102756450293
2.35456782520732 3.51292635493979 3.61178575428818
6.863942701342200E-002 2.92893543937829 2.25557113025774
1.89304980073209 1.07960116863146 2.16117161101889
==================================================
Total energy (eV)
--------------------------------------------------
-90.1107683816631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.526028842798864 0.314739856105614 3.050781842033160E-002
0.478880692354090 0.293706978680119 0.244477617455085
-0.656887432988368 1.09058757767056 -0.417966888664932
1.54137079797068 0.475155906944270 0.943236746912632
-0.441966408914490 -0.116667362117933 0.516261019071995
0.343254682099705 -0.557078229897792 -0.993125104734791
-0.197135747319038 0.376327506189992 -0.135477315478269
-0.291152957665734 -4.802792877806571E-002 -0.840072038463146
-1.67201785809812 -0.678546614845718 -1.00625527670943
2.04248323095311 -2.28997602460644 1.61799528449179
-1.87482487886692 0.498346406916401 0.220060065609052
0.514713905179609 0.313298356338547 -0.382686825419653
0.739248853905452 0.348270975305551 0.193670054118806
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-78.7407780109665 -79.5060863916702 -117.481160492617
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.82251874047281 30.4901336496614 -1.91085849460924
**************************************************
Configuration num. 205
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893593E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40142378279470 0.290901563907618 -5.642667592870340E-003
2.616672070311149E-013 4.27445944706548 -3.143291228048477E-002
-8.902491158279554E-015 -7.301622283816035E-015 5.50505836234329
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47397670436364 0.150694779156190 5.03220925500936
3.73602842447568 2.33281968120907 0.732542515080620
1.31029467357236 3.99588755134373 2.26714078306072
3.70991716752474 2.38165443163525 3.70062025347524
2.82260286065755 1.49616923840196 4.99753727684571
0.577187726415800 0.763330997087505 0.745446916974628
2.26503328182173 3.50663889987754 0.818401007235617
0.138693156153313 2.94594138163246 4.95488101023949
3.07017712706611 1.51842467836510 2.28500580961857
0.531925763006987 0.764532475967521 3.77571131595997
2.27169001812312 3.47406627920976 3.73484716343677
4.782037228496248E-002 2.93784187442259 2.14057594143798
1.96512618945542 1.20655459898695 2.27797724521422
==================================================
Total energy (eV)
--------------------------------------------------
-90.0564990796606
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.55054419691458 -0.947581426442612 -0.314482179945108
-0.738068759194049 -0.368738345826807 1.65666498429161
0.130807003148535 0.876173030762442 -0.449110394949479
-0.545172610779151 -1.24326861993046 -1.18959660370654
-0.140684376635036 -0.673753637541381 0.149254690069383
-1.15932057986250 1.68630160650491 1.35655490290223
0.668462502238093 -0.276595992055981 0.304145174422670
-1.21745987748914 -0.969294209790514 0.353504758784989
0.353475708201001 1.22862858299078 -0.631021272910971
0.218165900158552 0.579888063522725 -1.01805877385822
-1.338997324971125E-002 0.442124487334951 -1.56795179460147
0.497731281399504 -0.346515204353948 1.32125763651628
0.387186088679949 1.785629377314482E-002 3.603018347050660E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-101.797525676803 -71.3724853665557 -88.7603320666603
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.6672385969018 31.3579827995893 -16.2340424037847
**************************************************
Configuration num. 206
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.530595264893593E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41042796317539 0.295350525310622 -6.527634490856087E-004
2.582566297609948E-013 4.26531479570270 -4.171211363879050E-002
-8.952055970963297E-015 -7.312843218134205E-015 5.50321031418889
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48584285341011 0.111092766850751 5.07259191152738
3.69613857720768 2.37402087996978 0.746837287606843
1.23309387422989 4.05848362090181 2.29751504237132
3.72609184980553 2.37278764640612 3.64235135531545
2.81732385715736 1.50570788191989 5.04908209570225
0.490738768826572 0.767332302920551 0.795645997781867
2.33537572030051 3.55428829575537 0.919683736472399
0.117367588384802 2.93635098161157 4.99523211633140
3.08617436807878 1.53030705470661 2.25815277425058
0.492947647814311 0.763926690893997 3.70342261584072
2.20819708531373 3.45742845965454 3.74436053086304
0.123426418041453 2.89618187117836 2.23062717840823
2.07048620416813 1.44590827450017 2.24846158802057
==================================================
Total energy (eV)
--------------------------------------------------
-89.9853662196110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.482194887683593E-002 0.348456461185026 0.120421084004230
-3.102546887919296E-002 -0.525473661998568 1.22943647603025
1.46227687733418 2.37802924107151 -0.149064034281885
-0.353872597570063 -0.355976250094972 1.10904282787087
-0.746107526680441 -0.862877483610678 -0.877836017213590
0.790290835338798 0.332000327808712 -9.285935167119926E-002
-0.343785957486008 -0.163920496971451 -0.946716820903136
-0.866238083413891 -0.699895501283014 -0.354540330742476
0.468643569438242 1.17858598726893 -0.285560557557059
0.766608555169924 0.155672967697843 1.13169664384657
1.13632592762984 0.170965572055206 -1.19452030372593
-1.15108293233293 -1.05158109812457 0.256119996185870
-1.17054083886778 -0.913002290707267 5.314208731939598E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.5035038588201 -56.7031721825357 -81.0290310154871
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.303831118502719 33.2483328465828 -17.5881684933198
**************************************************
Configuration num. 207
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735889E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.45043948642815 0.229759022239970 8.568864503981095E-003
2.905619043118115E-013 4.24385867172529 -8.602259676462164E-002
-8.220863293265019E-015 -8.669127155049016E-015 5.49705677326158
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55035155487571 0.138877788586487 5.06772769495615
3.79331328368654 2.27691877632386 0.893332314875729
1.24295671612990 4.03394960156264 2.17486569252153
3.72040942002230 2.29438653483789 3.76740118805830
2.84812236914073 1.36978215141939 5.10631356725810
0.604589085586538 0.766181265725385 0.804163050877997
2.16873597089238 3.41298462091061 0.816860928785074
4.42126409044718 3.13666799832580 5.07907602755911
3.19510105175386 1.51002362957442 2.29251321923602
0.557001371259148 0.790210078697995 3.84386410266854
2.34346536051096 3.51515346792068 3.58905582073117
0.119532828403519 2.86319964909098 2.27097426618588
1.84103559669776 1.26007880254566 2.38793272765725
==================================================
Total energy (eV)
--------------------------------------------------
-90.0683978163879
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25472339691154 -0.182113008067963 -0.781896131057513
-1.33396324757499 -0.988697038827799 -0.132528908653026
1.65310744550512 1.48599481917949 0.475771785610214
-0.642425244137443 -0.834520051731994 -0.663888945484493
-5.184206980241639E-002 0.255740883339594 -0.648152329301877
-1.12371559150524 1.02008455640851 1.14823946204711
1.46486221735884 -0.162511225700991 0.745370092824652
0.452522526659497 0.164632267095488 -0.717271284408747
-1.67094014811238 -0.949166475984740 0.646656097418825
-5.403724864302806E-002 -4.027822408104891E-002 -0.731141953560529
-0.716821854618641 -0.445699790271198 0.629335537775067
0.164296222987937 0.983475577195754 0.238661652049763
0.695481478651431 -0.302269945373778 -0.214069923255978
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-95.4411109784899 -35.7858017910852 -146.448707109557
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
47.2330205505746 54.0615146519832 -36.9790600999972
**************************************************
Configuration num. 208
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735889E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.45099537190371 0.192181686978433 2.024791078116939E-002
2.862768149514860E-013 4.22316323438364 -8.620861866456769E-002
-8.292687581154320E-015 -8.872056044278176E-015 5.49541874502689
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58752393335262 0.168291415001935 5.05743358442374
3.73861065566861 2.18984899317055 0.907672140591605
1.39590759282744 4.02086559973997 2.21433636678397
3.72888463538866 2.30921668923242 3.69056378849775
2.85073866662780 1.35603411898964 5.13989034973831
0.589431285327349 0.752189899305363 0.903268684501762
2.32826771265905 3.39684040728701 0.891047440188589
0.161180144091363 2.90339993284661 5.01083854323731
3.15548423967276 1.41192023434425 2.36933868999285
0.682475240991759 0.741444269572920 3.71879730660244
2.37445737511099 3.44907669990422 3.68647074803529
0.150613148910773 2.78694016398429 2.29308785537066
1.78410584893418 1.37228281618914 2.35819607262020
==================================================
Total energy (eV)
--------------------------------------------------
-89.8006357949384
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.806215363726994 -1.06311858216651 0.679855248010284
1.02146762052453 0.374421843890312 -0.195065552767781
-1.32048010587728 0.317479516346286 0.747590831225173
1.45997990267479 -0.395666291842916 1.45848187563860
0.700059527896224 0.435058124400613 -0.953841227991195
0.339117397388432 -0.275510501119635 -1.35835156707855
0.347987111658445 0.341144685412300 0.121790450995629
-1.82572555520017 -1.65870764423483 0.168505945015569
-0.658864885402968 -0.141388811926362 -0.476799266064480
-1.14404549329894 0.564993469167125 1.32783140418212
0.202560905683427 -0.353548769750035 -0.702387174817702
1.45716613760345 2.58420489035643 -0.585595740319715
0.294256259852477 -0.728470916576436 -0.228555388971054
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-147.431183800779 -79.8682489377733 -154.669338096632
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.5352684172719 65.0883826616560 -17.2632991263693
**************************************************
Configuration num. 209
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735889E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.44097055373068 0.169647838419479 1.793158101965405E-002
2.875328951339065E-013 4.20743203349826 -7.624669799448032E-002
-8.292534030016688E-015 -9.379781610655357E-015 5.49881575540467
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48906387412037 6.676910484640633E-002 5.15251543884253
3.72781889817491 2.14836438945084 0.887640343919699
1.40632667424730 4.03758567371446 2.36336808078158
3.75794003301374 2.15547633654794 3.74648161304300
2.86004434702551 1.34153740616493 5.06789260123484
0.590472210190047 0.792751555726437 0.859481417521343
2.46539687294625 3.47459244452873 0.957641267847894
9.374049858384824E-002 2.82829304975900 5.02254835986399
3.11605263503239 1.40050752506376 2.28898856284268
0.672942034645510 0.763462448845017 3.85737656343322
2.35999272857456 3.32069602103918 3.71303352933780
0.157212351051236 2.97621078176231 2.30786902294324
1.73030344758126 1.37041604998666 2.12758190475513
==================================================
Total energy (eV)
--------------------------------------------------
-89.9651366740723
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.88262727846222 -1.42720337345650 -0.193209935809634
0.601820145016041 1.41494899774672 -0.207454088516905
0.905577120929986 -0.237772831058306 7.921916114539522E-002
-2.575031235732083E-002 0.671496755475847 -0.578360488553819
-0.114924555340126 -0.445921844903874 0.252835649733068
-5.519940876853257E-002 -0.183135240113392 -0.102829203755528
-2.08937454203653 2.343531915364750E-002 -0.288086214043805
0.283707445233213 0.540744936106964 0.782325691643308
0.958771129501055 0.395619725911500 1.18839153987960
-0.708661523761677 0.168924783904485 -1.20078259801301
-0.894955915525451 1.41961386918947 -0.283896805414642
-0.745508433812767 -1.92047305253894 -3.241059900088665E-002
3.270740022726032E-002 -0.427574317512102 0.583104351608937
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-160.469606996974 -80.8862365863585 -101.874721594037
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.5799731812422 39.3807292170543 -12.7165452621592
**************************************************
Configuration num. 210
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735889E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42163216671802 0.147124452353462 1.851585698968658E-002
2.833554048211513E-013 4.18831438227995 -5.348644653987440E-002
-8.272282164645073E-015 -9.961038468517167E-015 5.49942601113869
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52533658363871 4.16890364179421 5.21912256320321
3.78786846066367 2.19934268959693 0.890131038390846
1.37885272997111 3.99951121817314 2.47830722915931
3.75338726366796 2.16664649272305 3.75037105216819
2.84384218783483 1.28699458033849 5.04090248855189
0.576623048376399 0.885441693113775 0.882102694064851
2.28638018027727 3.47828940497361 0.999011059023677
0.107505322243631 2.91140789031940 5.14146642605946
3.20938139608514 1.46191281869846 2.31685825496792
0.595894798391740 0.774544912602149 3.82674930178901
2.42715568088919 3.45016837264894 3.69821926434248
0.224448809524073 2.84560131318328 2.34926717507955
1.93656440449975 1.34810201082981 2.25832819606394
==================================================
Total energy (eV)
--------------------------------------------------
-89.6816445896743
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.24663278885010 2.65275807195003 -2.85187312054791
-0.655876350648830 -0.687698888471275 0.966992977686379
-0.195979839872581 1.97183447630142 -0.719829043237224
0.373752788399478 -9.674488936437821E-002 0.510188739013581
0.524455000280538 1.71779137535845 1.09151403531069
1.29403488941651 -1.59501196450821 -0.522085503798410
1.74931131994174 -1.94375096226843 0.706581262260040
0.108067512250079 0.314103223549831 -1.66674067472062
-2.00262588576445 -0.746290807782809 -0.273850108209943
0.762028877222894 -0.719488084858831 0.893472137052426
-0.496813535349915 -0.913897651842368 1.30807574568732
-0.108347691023309 1.02072528692681 0.305120277363778
-7.271885309278797E-002 -0.974285845430561 0.247228386658243
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-66.7023642302822 2.47121459291544 -45.8622073500948
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.6097011764756 4.77119423932142 -7.89111729411929
**************************************************
Configuration num. 211
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726916099735889E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39654604240506 0.131344177174693 2.315294776311620E-002
2.822081646099110E-013 4.17565305135666 -2.897813653696692E-002
-8.299290640611299E-015 -9.040905169437091E-015 5.49112985685539
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50412592826949 4.18481229007454 5.13106405282395
3.80039865921458 2.17172602023282 0.898523074130075
1.35386099555877 3.98379768754942 2.51883026290171
3.74861402643900 2.19893590906852 3.77911765788893
2.89406915080624 1.41734953443513 5.12030648648202
0.643930882482912 0.742738713906659 0.859815673765574
2.25592997466070 3.29702526472749 1.06356759963448
0.154794115885581 2.92615068472650 5.00971291217708
3.05266362018212 1.43628724518986 2.28787688984886
0.607524321306390 0.720175105203239 3.82291316396696
2.40357255717082 3.44674967420567 3.84884542796420
0.250608561363024 2.77025080627982 2.36293898071845
1.82268396123991 1.26994761787649 2.17376121656433
==================================================
Total energy (eV)
--------------------------------------------------
-89.7359602231959
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.993857027579213 -0.191712525859710 1.02366923660710
-0.838180462277913 -0.379392925378082 0.825517716980425
1.23508538038156 7.940183055209657E-002 -2.00799270450176
-0.726363010630324 -1.27423216203011 -0.958224455300322
-0.540679461338387 -1.10247527776158 -0.635443032293310
-1.71696452964569 1.74685080944482 0.356336560270333
1.21386288973171 1.05290876964945 -1.31238694889507
0.131740031108759 -0.895105557272434 1.45941092041504
1.14499085266285 0.145744153470289 1.54864282760222
-0.244258349411719 0.827331633202226 0.581616845632537
-0.193806704043218 -0.478952377333604 -1.54101190296091
-0.773106656333723 0.595903766338399 0.379933351050305
0.329108156129231 -0.136639622110362 0.280808813341124
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.8471183663213 74.2480375559557 -41.8965444786681
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
60.5215864673912 20.0345820848088 -29.0149080110681
**************************************************
Configuration num. 212
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36663578613864 0.122451021688839 2.522543330539041E-002
2.765470170612829E-013 4.17516311957829 -5.391066731311308E-003
-8.116171881517662E-015 -8.761904709006541E-015 5.47499874273012
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53471410947502 4.18378559834991 5.09497607472319
3.76856130668281 2.16578524827279 0.957800569976715
1.41880873939593 3.94853281125849 2.35018201421932
3.72011923291566 2.10832809962420 3.77856516220216
2.75986636962128 1.42971307019327 5.15204178749999
0.598650355905611 0.734163121826990 0.878870340016818
2.37590516453460 3.26695891598860 1.01972270945796
0.225919463828524 2.78226377171853 5.05363964609317
3.14794902137248 1.43054538113571 2.41694735686686
0.614568388038275 0.752225190599122 3.84514860622240
2.33593116985432 3.40668873189058 3.69469805551468
0.287506737000047 2.74931485096086 2.36015546710635
1.71061430012239 1.30662024383943 2.44826882297323
==================================================
Total energy (eV)
--------------------------------------------------
-90.0146433861187
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.251211486373310E-002 0.401662085813035 -0.190497043600091
-0.166139260417988 -0.968397468935428 0.537001449244260
-3.538563942348672E-002 1.16558665736089 -0.125884373708834
0.767954679042433 0.537130266179510 1.41858207541607
0.687162994872483 -1.73115104280091 -0.894853646743687
0.465087927598799 -1.18624812359197 7.970011211731236E-002
-0.722197668167251 2.57804060912611 -0.386138957040306
-0.552839599227216 1.05350874318936 0.588398917748873
-1.71905647850532 -1.93821735621072 -1.65371531958064
-0.224120887203344 -0.826178886609703 0.131569950100366
1.24009373122485 -0.341184238652475 1.18508813464531
2.914741295883145E-004 1.62734117035925 -0.375511741583135
0.379338248392592 -0.386019515034107 -0.314416929530276
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.5483788406114 60.7373361931662 -25.0861392286753
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
63.3235145817124 38.8219243664629 -4.90663528436229
**************************************************
Configuration num. 213
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33339186905573 5.586251480888382E-002 6.088518377570996E-003
2.699710474510569E-013 4.22267422001036 4.534440210605198E-003
-7.632858294408691E-015 -1.116347266177903E-014 5.48139444436251
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.55401189542942 4.22087907337334 5.12223673565356
3.78352607615789 2.04457792256883 0.884303665312882
1.43694288846359 4.01832047948439 2.36085993433689
3.72891306115690 2.08071787247573 3.79987300278149
2.85639310785849 1.32352510133447 5.10310213189900
0.605165318959383 0.635293547876309 0.855566542546378
2.46023138959597 3.40894864165141 1.01388745844330
0.264331508903994 2.82587251374816 5.16403221041320
3.13059294338655 1.27439613081346 2.33662058576159
0.585080337074812 0.646800906036665 3.91099761815304
2.43319833424175 3.42652076875012 3.68214888178519
0.250229058807805 2.84584352513963 2.44252862839548
1.56736146735996 1.38749430248655 2.31818788905279
==================================================
Total energy (eV)
--------------------------------------------------
-90.0958039806519
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29619104386332 -1.21311019786468 -0.561858436420919
-0.966957672353842 -3.245180277076568E-002 3.45682275377859
0.922747303840217 0.843760949515565 0.284225820643384
0.321816714658620 1.827539107528406E-002 -1.82646311575411
-1.11067331034584 -0.341690422488536 -0.200615680642835
8.244126601011371E-002 0.749146112029376 0.835590181271087
-1.13041592288905 7.478397357348792E-003 -0.549041428737292
1.747264118825714E-002 -0.369194350798606 -1.36256343107157
-0.156110802913413 0.501545851029389 0.182599203038010
0.272076619896519 0.892185735620562 -1.05016863853990
-0.369596402408338 -0.452680473536770 1.47807750771260
0.569044976056637 -0.129312440388525 -0.991361858511017
0.220527343478415 -0.478935236601992 0.307822494257136
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.8097280406998 -41.1063473872830 -55.2870424487135
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
76.8851646599244 18.2176775225259 -17.9087588712555
**************************************************
Configuration num. 214
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33677626962006 2.291529970597261E-002 -8.267411998442695E-003
2.719210738240845E-013 4.24620942974089 5.900868831072208E-003
-7.631365345829472E-015 -1.133509043338978E-014 5.48378909015233
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61398057509265 4.20571594177995 5.06337765947947
3.78363193104721 2.08482050760375 0.965234923136016
1.46027376665390 4.10336183335966 2.33837859821481
3.78647566743695 1.99142856874526 3.71421198762121
2.83737318260803 1.22761830836588 4.99813612698911
0.666317075494611 0.792924491772385 0.842213279628865
2.39966695396888 3.44981116055836 0.937652199081752
0.267677216531120 2.75252359027846 5.05681416454836
3.11306194508629 1.28571536082678 2.28113402643978
0.641637806411885 0.669884582747720 3.80723819828838
2.43232506013041 3.30824310974358 3.71329884436346
0.312992984195974 2.84145551075645 2.30573598402170
1.72972097442646 1.30061274657742 2.36097430766518
==================================================
Total energy (eV)
--------------------------------------------------
-90.0322281782437
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.283979735307086 -7.157190498479676E-002 0.103004100133485
0.227385022288007 0.188133547644822 -2.60782992013176
-0.178203619860830 -2.32355980426322 -0.224474398302485
-0.395846993877109 0.828872879850982 1.02518081216588
0.446711641851835 0.607162683602769 0.769663274625356
0.452625467590945 -1.77026886234979 5.940335918889054E-002
0.412768825499403 -1.02468338415738 0.743980475309555
-0.308938410239298 1.42471273868593 0.228760770650579
0.818504418465751 3.258743728725329E-002 0.742200186181735
0.151698741218110 -0.638089044476620 -0.376344084275900
-0.808269126118360 1.09358358003123 -0.888018993833996
-0.271998932929342 0.516252388958755 0.457646232101401
-0.315639666567692 1.13919787041080 -2.713366201579897E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.5571264702262 -49.8765626221826 -92.9106304076747
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
103.956605869089 -11.2514388151808 -15.9059274514618
**************************************************
Configuration num. 215
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34867210472512 1.010179797523038E-002 -3.263278328523342E-002
2.748495226873646E-013 4.27376129290013 3.446343826239234E-003
-7.241949546562381E-015 -1.509064685115401E-014 5.47642654262933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60939977953566 4.15695472425554 4.99193638116421
3.85078895768355 2.10449075012949 0.895362887427840
1.52077418159239 4.12238860416532 2.29810485039568
3.77803107187258 1.88925366595377 3.75074037135239
2.85262369888386 1.29788724963155 5.01801735654573
0.738555576298927 0.710513580539957 0.813269815461537
2.37038350016600 3.32718706908893 0.954151953379088
0.233077948181962 2.83981021877544 4.98297394895767
3.09891220151026 1.20533046152351 2.29533368437004
0.681101600397922 0.590740162729513 3.67652939794347
2.36806012918422 3.38682781820019 3.64303905535490
0.336335132664706 2.88190149602924 2.25127867858326
1.50295849071457 1.48055382673178 2.44487853542256
==================================================
Total energy (eV)
--------------------------------------------------
-89.7586986061256
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248464147820662 0.157679330502274 1.26699461529298
-0.885803341584841 -0.876235372797125 0.846686320472886
0.373691835498041 0.257917325884469 -1.20007901746075
0.314242546343778 1.06142204181442 -2.52183217242449
6.460239466014256E-002 -1.12094735255685 0.566853698176270
-0.449540890913746 -0.200889056998442 -0.606211594889038
1.03096566264576 0.366780889995436 -1.12382425774547
-9.918026871397743E-002 -0.391590505531679 0.664130018840187
1.33795747725130 0.765264513061772 -0.374926574360635
-1.35660088320136 1.22310300469435 2.61360589733977
1.21443855264443 -0.653170710334615 0.187629841100048
-1.44374161488107 -0.627050099837155 0.311151092817645
0.124078478323351 4.312581369779073E-002 -0.629101859375488
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-72.1850095318603 -143.067931643723 -94.4807007115463
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
42.4884842622159 -9.41332754377231 -28.4948108585725
**************************************************
Configuration num. 216
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.726941654178254E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35738201584696 2.112224365464227E-002 -6.172051650992440E-002
2.756366172261023E-013 4.29339072817171 -4.304858437377295E-003
-8.031374766994402E-015 -1.987130065345054E-014 5.46093471372153
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54487651045597 4.15668894909957 4.96784990746732
3.83167359494286 2.01743596154401 0.862789109198218
1.62087256476039 4.11292290797605 2.19249502172545
3.73084705793675 1.94223660022363 3.65084550514994
2.89681180436952 1.24748046292944 5.02216104558564
0.659537776329110 0.640786336543023 0.766109031107730
2.40565961886236 3.39922010268305 0.825505957736236
0.160037425490895 2.75806706418759 5.01223209565415
3.17978662046291 1.18042578742118 2.19575791902840
0.606323536186539 0.621374107738355 3.83289796134160
2.50318818088452 3.43687645639286 3.58112532439015
0.361764946997048 2.76689637238116 2.26370525710690
1.37492558781756 1.33175574295809 2.19973760214402
==================================================
Total energy (eV)
--------------------------------------------------
-89.8349812355564
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.630585992591784 5.463581834223847E-002 1.174790756069063E-002
-0.200183279733039 -0.238726675559221 -1.00134216780081
-0.746324299243732 -1.03749775701028 0.642483215794691
0.861461110141766 0.448570848160282 0.247967622816962
-1.61828556015521 -0.665635573773502 -0.732091486650694
0.212734809461456 -0.482636965164506 0.268258035322027
0.487084339337078 -0.705804908350676 0.808788206310852
1.93329591780836 1.60252692614735 -0.139204958361842
-1.02144243654800 9.625636130933893E-002 0.795172546145855
0.374990006467087 7.185706329831112E-002 -1.48441815803212
-1.07410659233572 -0.600654700777880 -0.176897577577267
8.477081720792663E-002 1.11278772157024 0.117697571554465
0.107379427549136 0.374644465807509 0.639070732141829
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-100.903423805374 -138.688720340431 -51.7735412002738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.2832198627264 11.7006891977839 4.99309118168790
**************************************************
Configuration num. 217
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.719826687590804E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36943378768368 4.001292993980723E-002 -7.992890135780868E-002
2.766587031673721E-013 4.29483389909285 -1.677159516956635E-002
-8.420199498735073E-015 -2.829604500386532E-014 5.44497265849605
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.54107836263967 4.17245537261425 4.96289882013483
3.90174401970651 1.94219602502106 0.718842022287271
1.67456111878209 4.05478375762315 2.17266110917605
3.75016216264162 2.00903646065008 3.56553024944485
2.88772897836356 1.21218922543783 4.92470809799036
0.644765919422764 0.547883460102521 0.813758615212683
2.49213795585744 3.39877942597013 0.873962311816427
0.210971688769398 2.86576938901432 4.97646805387313
3.17617247242432 1.25979047641593 2.11849752199971
0.519787708357159 0.645464978140603 3.85355934562785
2.43559109552200 3.39092764682344 3.55413213385380
0.423764247390895 2.76643613323055 2.19262017336727
1.46503541113342 1.22833067242080 2.78577479516097
==================================================
Total energy (eV)
--------------------------------------------------
-89.7627537798048
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.817404642052615 -0.529502850570456 0.141251876007897
-0.136952385526580 0.883137238658948 2.03769324815997
-1.35458811095658 -0.295824303533358 -0.655338404605867
0.609773481186258 0.706503688031712 -0.779818502678308
-0.647867560411540 0.750820398999127 -0.289953016233093
1.19174818915397 1.05362388275227 0.427235595620303
3.396247995929960E-002 -0.389478267508449 -1.79024538458946
7.331697774732189E-002 -1.48728891981538 -0.634302170040463
-0.908888566922539 -0.240752625766387 0.751118741086119
0.664683660501963 2.987639916468053E-002 -0.269400088595574
0.199887958658521 -0.349416901039561 0.853541672185489
-0.556195659088890 0.354215977295193 0.819865474180678
-1.139873858202096E-002 -0.456689598902946 -0.613019031457822
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-123.266902780272 -156.344339425267 -15.6340085609896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.5684267512717 29.1478319376468 -48.0199210527468
**************************************************
Configuration num. 218
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.993049679171774E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37077201138388 4.204016822973099E-002 -8.143123674971059E-002
2.763627074178762E-013 4.29423553305795 -1.847507934328127E-002
-8.506877789660176E-015 -2.961148059380442E-014 5.44287349649323
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.53927690714382 4.17520128349388 4.95886793269714
3.91412501331546 1.95019289567223 0.711717665555873
1.68519025027358 4.05766969775992 2.16482480333959
3.76236214613764 2.01132147381741 3.56180069836508
2.87034140135039 1.21232386791297 4.90822654675628
0.671188762049476 0.546023331591985 0.822514854914270
2.50354613643475 3.40091710850487 0.886869202833406
0.224880717657706 2.86371424318636 4.96310337080567
3.17415760389081 1.27622318565787 2.12143465156639
0.516304580777162 0.654875596474285 3.84436084837039
2.42225837145089 3.37886753109945 3.55765186705986
0.419431703206213 2.76137720452507 2.19332950081647
1.48403935128030 1.11604433579814 2.85649070406810
==================================================
Total energy (eV)
--------------------------------------------------
-89.7253854820892
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.14457803738973 -0.726898245926449 1.297674233534921E-002
-0.409693905178951 0.730012197857324 2.41639877847625
-1.14872044034040 -1.26550471101840 -0.789195977975163
0.238375865898382 0.924685330514965 -1.12669633836389
-4.398577799311907E-002 0.918330465967606 3.708919645584103E-002
0.637796916939631 1.35684442593745 0.324928269880925
0.189706739859658 -0.511467033715325 -2.30627463514584
-0.133210856463451 -1.47860932218527 -0.382445082173812
-0.958459144433466 -0.470007597204144 0.408958530845262
0.546518477350517 -0.104493628587751 0.253551922637886
0.339911756910321 -0.253856479122480 0.894153455159578
-0.342873767475158 0.548196263017793 0.711303684317654
-9.549609693384138E-002 0.359869489616690 -0.455184906597584
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-125.053859193389 -132.807274517314 -8.28401085303200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-42.0707310784541 39.5982593859933 -55.5380110819485
**************************************************
Configuration num. 219
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.282388280870854E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37840642106272 5.708940723294494E-002 -9.744242471471887E-002
2.756130275535026E-013 4.28835763786218 -3.130943880508045E-002
-8.731465827549814E-015 -2.968225234393539E-014 5.42598814773943
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60436772150868 4.14226288660263 4.86166984546304
3.89700405487251 2.07001540642979 0.780459006926108
1.67420343737739 4.04871315854741 2.09414670261374
3.77010524801857 2.06419153417547 3.50564738930934
2.84135724472528 1.30842393746563 4.88662474944029
0.840211279622303 0.691297980296634 0.876915938583134
2.58386351612480 3.34874935268960 0.696061939766076
0.284989882561610 2.77396550400394 4.94034170046508
3.07511422445819 1.28543488119395 2.07659054765488
0.467726970453432 0.670092158315057 3.88422166240284
2.34773613082567 3.36971370273972 3.56696948845429
0.333416092717282 2.83140238706192 2.22384617109937
1.34873033868424 1.15165956376943 2.70663093464422
==================================================
Total energy (eV)
--------------------------------------------------
-89.6743503288317
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.806917145644579 1.88986683896546 1.59322793618611
-0.764417662494729 -1.03896120986978 -1.30937932509623
-0.153401937823170 0.136196664723053 -1.10260085882050
-0.305527757614430 -0.881915360406380 1.36600462096705
0.532634099309796 -0.414172852581944 -0.527742543611164
-0.390752136257829 -1.05986155923138 -1.17439803849005
-1.57820054017240 1.14831027065435 2.10987702640448
7.891238126133267E-002 1.03270844786265 0.169762279260298
0.798566447122546 0.249685857765082 1.10283542371035
0.902821793338820 -0.741976549074687 -0.639524535692026
1.64677978504332 -0.366442688887427 -2.14681700026145
-3.613550895878367E-002 0.398258997521108 6.785103138145064E-002
9.133254551952302E-002 -0.350638772075289 0.480759072760036
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-173.477727441860 -154.045627114224 -5.87457592995157
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-48.6077956937414 57.8763890696204 -36.8030925196558
**************************************************
Configuration num. 220
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.282388280870854E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37837445462411 5.931001338581086E-002 -0.100909651357954
2.771524872724067E-013 4.28599840273867 -3.265822498468574E-002
-8.082339773524946E-015 -2.850602063132580E-014 5.42380226433098
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60648984108904 4.15437648657481 4.85827384298526
3.88227059052756 2.08320871223501 0.779378118751694
1.66903921637976 4.03858263590244 2.09334670687610
3.76437049448832 2.04384479968273 3.50456393694524
2.83516653294653 1.32718342732820 4.87847639914852
0.839920168021912 0.707716273887357 0.868893504648681
2.58295688942791 3.34507854950490 0.695386501364803
0.286718572431911 2.76846314010543 4.93219779440361
3.08272840485377 1.28112959791344 2.06025061496800
0.470457834961300 0.663146451597722 3.88176466549802
2.39481000749755 3.36871217256706 3.53254577576031
0.303779051450330 2.85092085609586 2.22125143847516
1.32365837956521 1.05170200912219 2.86585791629851
==================================================
Total energy (eV)
--------------------------------------------------
-89.8238837547797
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.269791289378365 1.08313414231806 1.58701955090913
-0.393703660097418 -0.960269861818048 -1.24211534103390
0.170014538506533 -0.109275314388862 -1.89213789251866
-0.567833566780035 -9.025993689519630E-002 0.926623659613099
0.446168617670975 -0.841318809611749 -0.669262828939445
-0.159431341131863 -1.22677199750497 -0.840898066331874
-1.77810288363581 1.36699947682736 1.80087778731243
0.145765761330377 1.10025350539241 0.121321305219414
0.463013164467585 9.307590462128189E-002 1.39486220666683
0.517564058078794 -0.582292580206644 -0.247198902156153
0.719625859677288 -3.052404118338902E-002 -1.04556497953003
0.441119582502031 0.209662704216435 0.198476179479864
0.257786913697243 -1.674034157303051E-002 -0.105552929186895
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-168.129605016320 -138.783087209071 1.74550685279224
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.6058884523836 46.2105993829003 -38.4274881000016
**************************************************
Configuration num. 221
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.607715221875969E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37847958652801 6.058830792142419E-002 -0.103847093096476
2.773186187313081E-013 4.28448385172702 -3.513964848197904E-002
-8.084631816671595E-015 -2.667111712446168E-014 5.42167010643380
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61246397642541 4.16799931085192 4.86633892125931
3.86973318009817 2.09215033950550 0.775086814861413
1.65129954266937 4.02623687159166 2.08010412797191
3.75162208666109 2.02568375156808 3.51030587240810
2.83098845809465 1.34662272792734 4.86813046120761
0.835301527849909 0.706517724729290 0.840456762599307
2.57676540517660 3.34792241664227 0.722265378134862
0.303644813914056 2.78163960528616 4.94331249839923
3.09730536902574 1.27064544421570 2.06155590718431
0.472880871904339 0.663098922181275 3.87713936896582
2.45735669328813 3.36797797007592 3.50700099893330
0.290888864561234 2.86812850962291 2.20935730052656
1.41076089361269 0.975896734474462 2.99337637865167
==================================================
Total energy (eV)
--------------------------------------------------
-89.9188477933126
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-7.609139596846429E-002 0.331078865792448 1.08578633278485
-1.516037777966719E-002 -0.745831110055325 -0.915894066534530
0.389205852115179 -0.364284249028970 -1.67572325998456
-0.236724996839307 0.678098709544947 0.459965594380821
0.401335540179636 -1.13588379723801 -0.405154595212339
-3.417437519515221E-002 -1.03161535916084 3.382359807191358E-002
-1.66296382768087 1.32421042722664 1.04367577034892
-0.153812357941907 0.710545371568199 -0.169583418175013
0.363536994326595 0.189902436528701 1.09535992178169
0.543110319315107 -0.548169672866703 -0.102033865312562
-0.289026965208554 0.245709980725722 -0.284756218703269
0.739835627333268 -5.378941180418427E-002 0.385895103430772
-1.025580298265065E-004 0.392195922657781 -0.560494310604530
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-170.394056348426 -126.104122934169 8.45174660255730
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.8141438817976 37.6086135684226 -40.2607642981070
**************************************************
Configuration num. 222
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38012692243282 5.925318997585340E-002 -0.123514216350148
2.822338969673009E-013 4.27165540730100 -4.735628838683485E-002
-9.937432012090111E-015 -3.054738619530559E-014 5.41385935566937
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60832586687626 4.25745100193005 4.85098313095897
3.90575587031334 2.12168452386538 0.731992510532754
1.61701741681058 3.96294891600714 2.00359593825975
3.71509181514480 2.04265497565950 3.56283497612994
2.83547861969196 1.32084396130129 4.86665305808479
0.819956541635381 0.634611251260994 0.797304015116402
2.57120170027550 3.40370493397743 0.826907191653731
0.334580562856604 2.83961630635978 4.96973894549891
3.21868931420603 1.30183905802997 2.11126637450167
0.469221825771190 0.694529965738441 3.86529418633093
2.55720617294428 3.45117717653865 3.48222627641386
0.313379437706643 2.91568559173203 2.20194988520838
1.54986552409307 1.03341237611331 2.70782720342824
==================================================
Total energy (eV)
--------------------------------------------------
-89.6913427789846
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.626938470894746 -0.740878454641348 -0.991208650941132
-0.411027998885296 -0.590083833024753 1.73949128826321
-0.437699642250602 0.404874564466906 2.19325261997164
1.22260778915715 0.908263992540427 -1.11526036106213
0.553972631255180 0.414908977012732 0.536741720863020
-1.04963117645455 1.41643878287391 0.955370160717241
0.471078761715204 -0.657625039116055 -2.58876802183915
-0.935936287829921 -0.656278272449140 -0.507425607818076
-0.657537607985692 0.250712752256535 -0.516966190445467
1.64675804658625 -0.341577130698791 -0.497938061291798
-1.51398544777776 -0.306484468023158 0.470396298941450
0.839303876382812 -0.623477078933010 9.371628227979907E-002
-0.300448979146615 0.527039193173415 0.231432824866258
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-128.175296855011 -62.8936538579201 74.0554467161047
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0350828837603 62.8472174115242 -37.0729720029371
**************************************************
Configuration num. 223
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37405921805291 6.355030511197171E-002 -0.142278796554438
2.826373127939533E-013 4.26035011147585 -4.459518203839098E-002
-8.814185290660081E-015 -3.360322356593058E-014 5.41028630376115
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59580289347145 4.25296916149454 4.85037909242374
3.81169063489489 2.15244830354638 0.757005308819468
1.60396081128792 3.96985943172952 2.05055915359226
3.71812962909532 2.08601445710893 3.56030384325777
2.91586535174423 1.28169374649219 4.91785152838149
0.771481810735511 0.703914350724006 0.823242060590418
2.54438143175275 3.45503432177072 0.641830784264168
0.276761831316088 2.77147152098222 4.92928924581316
3.11432837334736 1.41208313598536 2.10173861693935
0.528519767712150 0.725587131801812 3.86048017095036
2.38554180682010 3.48671609575524 3.51659527192471
0.335477432675838 2.89040434622776 2.26629410244547
1.31965211486338 1.00759886468803 2.67867689965509
==================================================
Total energy (eV)
--------------------------------------------------
-89.8229028912988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.291408032102362 0.650370000711650 0.397905335563041
0.944072221717164 -0.775419672310653 -0.129501005859819
9.294589228686714E-002 -1.520532673665143E-003 -1.24924652046013
0.670290685319200 -0.206842432432856 -0.525470765746104
-0.907113733340544 0.620731042000112 -0.987330827187852
-0.123485336768398 -0.386806040524957 6.908955754331043E-002
-0.522831894520063 -0.639818796215869 2.59924154873050
-6.723905613547988E-002 1.64038486017038 0.897288566231052
-0.776671899581779 -0.384246396060125 0.830430337558636
-8.036521514948622E-002 0.123087077926557 -0.859942025874644
1.45691442124223 -1.46937301351869 -0.558539441824463
-0.350054153078355 -0.303701029863281 -1.01658533741813
-6.923615666601457E-002 1.11698653246264 0.529991572735795
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.5407398580126 -1.82332961848393 64.3801582839334
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.47502642650581 61.8877948752667 4.80917620102861
**************************************************
Configuration num. 224
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36777171542474 7.592536767880770E-002 -0.152931636749006
2.791895855545070E-013 4.25140207368153 -4.285696943004281E-002
-6.961893812673086E-015 -2.734941199323794E-014 5.40388210311460
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58084500227615 7.005127886123259E-002 4.87990912083428
3.77187598178621 2.05790870548931 0.752223623296818
1.52636265041837 3.91710947029011 2.04575064117836
3.70039158057414 2.16388078647634 3.50714517532506
2.88303293745492 1.25550169404300 4.86246150840788
0.745592831371348 0.674716937100969 0.848823503653906
2.47144156882406 3.29699303781905 0.771252025022373
0.226455351629262 2.89638393174849 4.96305784021330
3.02793777856935 1.38335051929264 2.11735461441886
0.543731955744171 0.758339628127673 3.77962206662348
2.41945447743662 3.32458907348588 3.45107888455232
0.274534504906139 2.84474858543063 2.22201275219472
1.33204232927305 1.04943825681253 2.78359127306012
==================================================
Total energy (eV)
--------------------------------------------------
-89.9750970842456
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.670240308131910 -1.94725311305930 1.06107787590842
0.604066476005316 0.389249715520535 0.125998639962448
1.35299950496243 0.208099229917971 -0.659049867223377
0.700245726496436 -0.518039634625014 -0.363306738281694
-0.135645436764984 0.132436866842099 -0.354662058850561
-0.335890432100771 0.607460362059245 -0.667378025198453
-1.09035554878728 1.59636133169967 -0.810661010438733
-0.910599994266343 -1.14013534386207 -0.308474459367730
0.472413118884627 -1.00634945940468 0.307210007917225
-0.425609968925422 0.563978245343281 0.749764428263559
-1.17360454821869 1.58044884564204 1.13852466696763
-0.291503900927534 -0.338493599362863 0.276502054854099
0.515539758557184 -0.141680303529134 -0.501500081571979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.3718528674762 -43.3055275134599 82.0522022345649
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.9999317413785 51.0206665806652 6.21753076907863
**************************************************
Configuration num. 225
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36379273957324 8.565370859488193E-002 -0.155568291386228
2.788795625716191E-013 4.24297905583243 -3.318029583747183E-002
-6.674437310797590E-015 -1.775181495383912E-014 5.40307428241244
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56092003875149 3.476435300385652E-002 4.88404832843855
3.77400062114778 2.02210976251281 0.709477633143291
1.51908409858842 3.97351870390426 2.06136430560447
3.70118148456931 2.25923724784002 3.48708884259306
2.85068646758362 1.26437377957169 4.81630695272728
0.730825906696003 0.715678812578585 0.809060615359808
2.39163704379915 3.38293538151895 0.768022363958971
0.143132973127866 2.89304199592157 5.06448890181762
3.08686771695207 1.36216367719285 2.08204175221317
0.518277159918470 0.780563010550297 3.80753803661867
2.34442808224601 3.34591785870895 3.57074209593355
0.271077752925217 2.79931529905616 2.28276091525425
1.65266994811457 1.19817632524343 2.63142723228029
==================================================
Total energy (eV)
--------------------------------------------------
-89.9647118415928
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.974719799788590E-002 4.744092436939951E-002 0.426572592860160
0.206102265772064 0.332927175198856 -4.196120841441594E-002
-1.11195812097134 0.597680470883324 0.999646874281126
1.06408394029778 -2.36363875691421 0.829536780385135
-3.653329699254781E-002 0.463138285373550 0.490503893421105
-0.546486015323140 0.366962091448290 0.915574373487238
0.388641538461621 -0.383633741109063 -3.203201144900387E-002
-1.632478173325815E-002 -0.198356230953467 -1.84799618644477
-0.255717078200340 -0.287226072469784 0.912672310481895
0.468160396950127 -0.264152898364071 -0.610591713471685
-0.248797368800732 0.645671246825598 -1.39709765426397
0.470186882736670 1.68808016646437 -0.564331125045140
-0.444512723964198 -0.634837877210465 -8.201648575987298E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.0990837492259 -43.8556008288068 46.7565481812383
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.9599225922532 31.2224335897432 -1.29966627744476
**************************************************
Configuration num. 226
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.965567095754285E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34959713807777 0.106259663987572 -0.140881782043495
2.845840421668134E-013 4.23271894360635 -2.232966440527373E-002
-4.956759825966968E-015 -2.115564130664463E-014 5.40629388583532
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58038871202292 4.912466048687264E-002 4.93957492930906
3.74973466562267 2.07721368026918 0.692675400408685
1.46124155077774 4.00640351963732 2.10925698410734
3.71989363918527 2.17869094354881 3.52497823903669
2.84339089430755 1.30679188461584 4.86138191792205
0.725572803114546 0.727247395753701 0.816734560497956
2.46899958040579 3.44144552300278 0.789220256278548
0.141923013174537 2.88617970434424 4.98334031047388
3.20721534987395 1.32898544747746 2.09324245663623
0.579580921223073 0.785042790818870 3.76146572746262
2.37879894688008 3.46972806377597 3.47625916820473
0.270942668972306 2.91179459126369 2.26539711403960
1.54724837329251 1.19115535445812 2.60314918636396
==================================================
Total energy (eV)
--------------------------------------------------
-90.1844199652865
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.371721464652564 -0.472211856626153 -1.48602441951176
0.532169727547165 0.916836473772664 1.89597864354841
1.15086807907796 0.426988428790554 6.748184300690602E-003
0.210221413455411 -0.161837118320563 -1.55818607770671
-9.292964433965936E-002 0.445669779357457 -0.486935302755290
-0.383357656943584 0.529686437696753 -0.205595034641191
-1.17166581919267 -0.396463613922137 6.031603063973211E-002
0.597649269998397 -6.888163892017386E-002 -0.367670396378730
-1.34352509016424 0.242270904963642 0.678732459345532
0.258843570441590 -0.281882415319207 1.02308100375807
0.301407513304509 -0.999411562794959 1.00888291457653
-0.831827652080972 -0.852447451355702 -0.398696755907531
0.398509733686211 0.679770637250741 -0.169996549221354
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.26412590103716 -7.55097168192338 54.1595849188070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.8826338827861 34.4452577586725 18.4193177120438
**************************************************
Configuration num. 227
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37704363074434 0.219881333236991 3.615765835835975E-002
1.580632032341661E-013 4.31253088517405 5.081384004380505E-002
2.754655148549529E-015 -3.621161492284395E-014 5.42497378904713
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68271563168686 4.33092980026027 4.97696513890889
3.76562759845262 2.24578000500658 0.917110398729601
1.33165917070906 4.05018306233687 2.25660696705300
3.71499934085895 2.22482727395437 3.67504053512651
2.78899775494162 1.42015232834892 4.94673177403754
0.486231023185241 0.629102027945525 0.774017581735918
2.42129540623834 3.50785234018539 0.831101208390416
0.212744405000565 2.73700404148500 4.93608093851884
2.95387157489984 1.60594191198633 2.27126139211793
0.568887704743706 0.656893832496883 3.72165686902426
2.39937279994095 3.51014724317938 3.61979461105085
0.234586338279171 2.92969451372529 2.16736790981633
1.91363835140770 1.40551344344172 2.07456281168008
==================================================
Total energy (eV)
--------------------------------------------------
-89.8230549135556
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.86740022395321 1.52312282007412 -0.330843260878807
0.729129181954584 0.173580777518373 -2.94734113203121
1.37233288282939 3.13743384492177 0.128765504744795
0.817615555727365 5.903774332651579E-002 1.81920341762174
-0.436659513803033 -0.668245603981615 0.359713802343870
1.07123561272671 5.648234690464222E-002 4.264979418527361E-002
-0.188179458704536 -0.139962247249460 1.04927117461082
-0.489001519648523 0.730816224645541 0.157557609472188
1.93013391967665 0.111674744087871 -9.447259155311948E-002
0.200677187154824 -0.126199090740874 -1.52178383525372
0.104910319783221 8.195917307815669E-002 -3.176577374147039E-002
-2.27786275592628 -3.73633151092916 0.934414152277793
-0.965217487516461 -1.14926688991720 0.436593138061411
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.8308224637648 -13.2306667382448 -17.8544547983676
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
81.4489766366001 -3.47788956458099 -15.2750736794152
**************************************************
Configuration num. 228
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24163653330705 0.406326699660842 -6.010924021676648E-002
1.787038124697361E-013 4.35572066332696 -6.483494820463104E-002
2.034560061034291E-015 -3.427494108967059E-014 5.45199744166805
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57753108586971 4.42826715198515 4.87339258299547
3.60670617374366 2.27425057343655 0.553561173240139
1.23125334898015 4.06643740929502 2.13315707855619
3.63661406194900 2.37083096471410 3.46650941370573
2.78787082359294 1.31051826888893 4.85827732051856
0.626090974681038 0.744448018539038 0.779617867920316
2.25867009341307 3.45502862178020 0.632786228261041
5.597335496918569E-002 2.80435933432122 4.82184193922508
2.82457339141227 1.70018863897076 2.13341741383899
0.657929910236080 0.670364491940213 3.54739715467764
2.25674104588532 3.55988666284794 3.52267305593800
0.165058606573022 2.83525820439226 2.05285289886477
2.26405685148983 0.682837235375962 2.06515809095889
==================================================
Total energy (eV)
--------------------------------------------------
-89.9326223465118
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.581095283991850 -0.383455521421113 -1.23154138545842
-1.33831847604525 1.64067892290180 3.03319611792449
-0.658730736927809 -2.19484863646884 0.157891895363246
-0.813424144485560 0.115529588111129 -1.18488840410493
-0.172313276328336 0.739174219361290 -0.534151509141499
0.319131960259157 -1.06996518916828 -0.666065221749691
-0.542158950866849 0.283280528876302 8.755499005199377E-003
0.988705730982219 -0.408519729670727 7.597531311456662E-002
1.53498569827683 0.579350613466840 -1.18580666553772
-1.78982422928317 1.34806528433569 0.586365557953613
0.535562863103114 -1.50228473764960 0.139480168692271
-0.525163223938853 -0.327443038649946 0.778884616587669
1.87652445968703 1.20603509895109 2.062855782943608E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.246445451397 20.5389629111127 -30.8234436121879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.7434000405094 51.6242827274786 32.0285805699034
**************************************************
Configuration num. 229
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22733152270028 0.428126852044381 -7.820416468137177E-002
1.784268517211722E-013 4.36772896861141 -0.116278653107478
1.576051261781266E-015 -3.329405396457216E-014 5.48353822930875
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49077631157633 4.40289007728703 4.78228366827552
3.60210549916246 2.43010110908745 0.613439975710894
1.25056394476496 4.05512829445282 2.05499529601850
3.56994781143948 2.38129520713822 3.47735687292779
2.77977948717870 1.37877660713260 4.81611170880829
0.576046094323835 0.665317291800439 0.816286654956458
2.22557207265723 3.48887163276002 0.629507918896699
0.103449310215954 2.77541514080317 4.89015737644424
2.80540308803283 1.66320783865465 2.09445272152614
0.544258616506289 0.639622685750324 3.47914377108816
2.09809308053122 3.38280994379944 3.49923871829497
4.619899571630012E-002 2.87408615148407 2.10222213030728
2.61339285548556 0.673821547331054 2.29842615135117
==================================================
Total energy (eV)
--------------------------------------------------
-89.9890402063443
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.612954584847874 0.398955147623951 0.180633221731328
-1.26779389414307 -2.07128313099203 1.49227765275622
-0.221395512573779 -0.116772069859711 -0.172223231824102
-0.741224187582572 -0.566354226672083 -0.107630087441494
-0.909912419860281 -0.464162738770046 0.256288896772312
0.303875129549582 0.418173874363372 -1.27177900035456
-0.491128110549790 0.291523321473305 -1.06268116270835
0.137194377375823 0.304742424949134 -1.30385469189390
1.01790785418974 2.20693343163103 -0.888962864036937
0.176604022080619 0.886800063809731 1.80994403094138
1.02674222146272 0.417655827882534 1.35822855048463
0.818091604819441 4.346478327487043E-002 3.399071315031950E-002
-0.464429745284623 -1.73598127532769 -0.329235269941764
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
45.2463284783758 -30.9019760492581 -61.3170997663658
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-89.0018075513681 58.9461061407656 3.68669669326889
**************************************************
Configuration num. 230
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22425997238032 0.397517674763387 -3.086248259252884E-002
1.780821228876665E-013 4.34092828035831 -0.158291031821357
1.650473985065306E-015 -3.523875484484421E-014 5.56417364493151
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49380519987012 0.152175164707363 4.98482537720418
3.61326532307289 2.47362499607010 0.578972692209423
1.24238206792168 4.10316868604429 2.03114958571709
3.52113565819777 2.39449511264779 3.48264732117788
2.71700102389642 1.43135217105732 4.95854128515873
0.515627421564890 0.770638341753025 0.747412872955604
2.23896665652417 3.57178101307051 0.475045337790027
9.266725623708437E-002 2.91750302438639 4.88279189866181
2.95689643010454 1.73206755364458 1.99378758369510
0.584610578944403 0.770241915935210 3.55336800172276
2.20907923918669 3.55173448158224 3.55000965142506
5.240106814836765E-002 2.91381562914637 2.02509124960664
2.54241331981989 0.735130236472502 1.98172009887943
==================================================
Total energy (eV)
--------------------------------------------------
-89.8929179314441
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.599335262667004E-002 0.104737093251301 -0.280388352700633
-0.978513329875113 -0.339963540405235 -0.262738943608222
-0.692859752096977 6.751084335823691E-002 -1.694628064866318E-002
0.553241112484582 0.551126839550455 1.35761548361697
-6.408257434903191E-003 0.492306083687970 -1.59438608435852
1.95597587843474 -0.580620596245692 -0.993439445090289
-0.518957497475297 -0.242215717211243 1.48376457281259
0.130627598873261 -1.03639908165772 -1.53911720136350
-1.97069520538089 -0.238596144930224 1.44715490198704
-0.275759346746603 0.297553516055343 0.436588014353043
-5.421724839735693E-002 -0.666351884527356 -0.986927398056771
1.95936216582554 1.79655367023156 0.760902716972312
-0.146715617259864 -0.241254788768952 0.195606236637125
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
67.9386724603668 -43.6390126710540 -122.522610529658
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-57.0203453040971 76.4302104965029 -20.9501268143166
**************************************************
Configuration num. 231
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.013705182123669E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.22606334917503 0.321035436170507 -1.511664598046159E-002
1.727338765668976E-013 4.32779447551515 -0.126313026811210
1.713623071804293E-015 -3.571140114342341E-014 5.60450930683395
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.56634755369995 4.38796507764680 4.74735246955984
3.54602333394779 2.30856130300734 0.535389940648357
1.19956711106038 4.27460116418965 1.96689275977607
3.66027397354490 2.37328729473034 3.48672421276153
2.85682201206263 1.36589104510478 4.82159881212454
0.595396092260895 0.783511970506289 0.658294409015149
2.19518465778993 3.52066968286105 0.486223164645974
0.156158440581349 2.92244553382555 4.90100587129257
2.96016689990244 1.71628182089322 1.99723332351624
0.677565644550179 0.801107059727047 3.51982946045758
2.29681988213054 3.40299721837227 3.59157102425539
0.172912260985092 3.06825656316675 1.98701779371227
2.75126568118395 0.663846687779052 2.26128972176475
==================================================
Total energy (eV)
--------------------------------------------------
-89.6366809743254
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.235780354317956 -0.743704342768818 1.45826773039701
0.707343067367210 2.56246330586901 -1.04684277481472
2.36310120711251 -0.649239659610066 -1.54919028360546
-0.227405878928038 1.95240257445414 0.762762924014407
-1.03103828482199 -0.355891837278079 0.263326145992923
0.852045788622596 0.783833863019963 -0.410412171152405
1.25685521884900 -0.354823833419684 0.754551930037744
-0.274939003806970 -1.07327681510498 -1.45542696540756
-0.117027391812026 -0.109835912892439 1.62096796518512
-0.363411358895591 0.621399673283436 0.143439989630222
-0.713741416620035 0.957495994149985 -1.04114171867457
-1.84612846144343 -2.63513093774674 1.15198035830789
-0.835422254661313 -0.970977861561561 -0.635788065412587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
51.9943369000026 -47.0833345523549 -129.432315157000
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.0306722415685 63.2693383754667 -13.6454094350538
**************************************************
Configuration num. 232
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669248E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23435647237477 0.297327167242637 -1.661758772806755E-003
1.706405601268006E-013 4.31313721547023 -9.600228401764613E-002
1.698983137463758E-015 -3.650187398417974E-014 5.62408739048085
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64288146247969 4.35983445137743 4.80937395391526
3.54791755928581 2.36370040285676 0.508270722383014
1.19265124252898 4.19301455360945 1.93871929923351
3.66784140099223 2.43866360434223 3.50063740558337
2.81967025649866 1.30295037488696 4.91626424491105
0.688425754135202 0.816544804471057 0.600439430724156
2.20254047027185 3.47848557645722 0.584519299491499
4.825827494201148E-002 2.90648421146641 4.84007233986856
3.07121987680893 1.58760041413160 2.08348985040423
0.697482688272148 0.840063054084222 3.55420350261614
2.33528574364522 3.51143149563791 3.59144997634634
0.195118961922716 2.87027138092652 2.01560342814874
2.60502554952774 0.629494859688115 2.11792427993691
==================================================
Total energy (eV)
--------------------------------------------------
-89.7996819545165
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.48886679948229 2.02682820327637 0.555448323259971
0.481520977601628 -1.70657167545011 1.33538682729119
-0.544713026011091 0.272140195078256 0.368669072600997
-0.228557618070368 -2.10478880656179 -0.905258192682345
0.272674026387083 1.45731142043336 0.188159431428713
-0.410691528369576 -3.536603015678271E-002 6.678926379031369E-002
0.894898022976443 -0.935137564102180 -0.837900635844121
1.85946924842782 0.647458823673975 1.08429089918601
-0.487035788475869 0.850470365271528 -0.600047174229171
-0.119490390214997 -0.535902192656813 -0.161108578258591
-0.372017761750255 -1.41763617586963 -1.59523554389849
0.118408972058269 1.74115051801487 0.187199435354832
-1.940167759794347E-003 -0.274735099283169 0.317740789395045
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
103.533553918670 -23.0595208934733 -142.790214057061
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.5089031097748 71.8693115566635 2.51118734394791
**************************************************
Configuration num. 233
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669248E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24675613706259 0.278837098694868 1.794498554419497E-002
1.833527097724252E-013 4.29580035413725 -5.661827671367072E-002
2.125899634814588E-015 -3.642211037788108E-014 5.63239573357219
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60933462268806 4.39136980018913 4.83297595837561
3.65231292470950 2.36397763263110 0.503793917292580
1.20886505455701 4.18508951654593 1.97609385566945
3.64583613990849 2.32260511198349 3.55742988840099
2.87452963544308 1.33197219370190 4.93146396214857
0.698161125618005 0.873148751026191 0.600530331114271
2.24016026158302 3.40404101325784 0.550067139093500
0.154377702198733 2.95372349928779 4.82210407766042
3.07456036700828 1.59615608045004 2.08221971165454
0.642895515247601 0.783862001424636 3.53715246455664
2.28479570985770 3.36791015766994 3.53922038023003
0.144395858430770 2.95751405774196 1.97089141678964
2.53804412439382 0.713916218677766 2.05879274411700
==================================================
Total energy (eV)
--------------------------------------------------
-90.0862890497901
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.257082863061204E-002 -1.06278855926918 -0.138915263437252
-0.252839103431947 7.945025469242388E-002 2.39724433644588
-0.210297014873561 -1.02448758167458 0.127143924987787
-6.825799880662688E-002 0.321865273889381 -1.07996812447008
-0.377757672200778 0.159956324361984 -0.758292694284810
0.393443401787006 -0.591430875857248 -0.575377563933252
4.026752597638628E-002 0.879613033380501 -0.697464281166894
-0.210746735385790 -0.686106001496625 0.155085036242605
0.521903059813117 1.03708531320508 -0.692892324424299
0.869645890819479 0.105988998939006 0.230882070407539
-0.663027130292936 1.42168767230230 0.509482184897054
-0.112440898998236 0.172245446113221 0.283973958480617
9.703580851427612E-002 -0.810282449669401 0.225282488703753
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
69.9139350653486 -46.9923970668022 -187.335971759599
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.0354200794480 38.0446660639000 -19.3779905528064
**************************************************
Configuration num. 234
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669248E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26825455801638 0.258495002310133 4.815347609055715E-002
1.833524717185600E-013 4.26586663939331 -1.762410639330063E-002
1.989633261376927E-015 -3.509298155642503E-014 5.62988707573842
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.59209848485597 0.167126743781685 4.86237001831543
3.77420747111171 2.38644001341724 0.620178406444796
1.41237657020200 4.08461523078769 2.02554858252489
3.61204690814241 2.30593050684536 3.62919445643013
2.82857720925288 1.40803413430307 4.90136562723767
0.702735732531624 0.878324641583333 0.549809900816305
2.32055621923874 3.44781389056494 0.560355030862797
0.156982761816966 2.92962660512246 4.84834718656293
2.89228183605542 1.74149296820316 2.06285452227428
0.672234670358095 0.836766762099533 3.47294905949856
2.33174016555252 3.43215864728966 3.50779006509493
0.131855588509902 3.06252206050654 2.05134672428444
2.61649193486643 0.712690385528882 1.86854471955895
==================================================
Total energy (eV)
--------------------------------------------------
-89.8948699277125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.112078546776737 -0.915673000373177 -0.422217148635650
-1.33643858667074 0.255739578260765 1.35161792662696
-1.69991936564557 -1.04635060806422 0.633540077789861
0.909951915848902 -0.123318746842274 -1.72293500627125
0.203423998927920 -0.285086165836029 -0.212259981842396
-0.145377870019540 -0.321904818722019 0.647514669752916
-0.570514553650565 0.722500449595286 -1.08467265864780
0.405009334751546 0.286743527216747 -0.206174751362665
1.94061099739628 0.677549282276407 -0.102857746483503
0.344138151508122 6.077612347664869E-002 0.330094452382357
-1.35521486061034 1.76081547197106 1.28981440590098
0.373921041289071 -1.05479547608164 -0.838148854673951
0.823562140284986 -8.163519852912898E-003 0.332394741391041
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.584605578485745 31.3586159898095 -197.326912547300
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.2677240411351 14.7257642300955 -41.3904122073446
**************************************************
Configuration num. 235
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669248E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25285087579654 0.287834260473903 6.687969150443523E-002
1.875993220131067E-013 4.25893294835318 3.944126700944396E-003
2.242768820446602E-015 -3.545119573787838E-014 5.56140687224105
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51627143655897 0.168237809233883 4.80611845089648
3.64974920936892 2.39815438678015 0.706456666874182
1.36143390362540 4.03035218695917 2.01041865904267
3.65890698183705 2.35693088822256 3.60242353362156
2.84880841884485 1.45475494971947 4.88310318362847
0.653929893716028 0.926396458418478 0.616284458554871
2.31899657203474 3.58810143119670 0.630001967410545
0.182443059275456 3.02368522481158 4.84506964425981
2.84591427622467 1.86863600530281 2.06805066536426
0.607056702812760 0.862983558392841 3.38191105278018
2.31964124280216 3.47995441323032 3.65561695828827
0.135551768935727 2.98262797583051 2.08277543127165
2.73286603124459 0.732071324221192 2.05176155931086
==================================================
Total energy (eV)
--------------------------------------------------
-89.9423655059850
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.078605189213902E-002 -6.618206086855312E-002 0.582210305623364
0.406983103199058 1.09299790428568 -1.91648606419540
0.695635466668663 2.02474972925622 0.776088398475355
-0.491111885237498 1.20679433404417 -0.178685428403535
-0.491946949863500 -4.524445069372645E-002 0.111333361258317
0.550884031421399 -1.02473603205498 0.276369324087179
-0.448366750964619 -0.336297170885471 -1.35761763808553
-0.204016657197401 -1.06338301451098 0.271824326177668
-0.539181372354551 -2.31442193390600 1.29116727664363
1.31934929354025 -0.598532879971103 1.14842317971945
-0.767027126139648 0.921805255963864 -0.951537152393731
0.768054240890319 0.314789170660785 -0.397775046283258
-0.784805233300941 -0.106661604881708 0.352231627408356
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1500267174730 43.3770336013015 -92.3573500327525
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.72689418754561 -5.865657738665624E-002 -63.1732595684496
**************************************************
Configuration num. 236
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.107048449669248E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26519553784912 0.347125356917070 2.865549943374520E-003
2.128512473583890E-013 4.40935838964330 -3.212264740700201E-002
3.836982137048830E-015 -3.468271988358616E-014 5.43760132543981
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49279501694349 0.123939636862496 4.64208008460041
3.70274043757385 2.47207130215945 0.454790905334269
1.37536451955322 4.13796383088000 1.95095262610522
3.51941230679648 2.37743148854182 3.36030122806496
2.70152394967377 1.35461024746969 4.53321948793338
0.629664362346193 0.888438869336320 0.571655612253839
2.15401467522972 3.37124857761860 0.305601443305038
8.134827608142786E-002 2.95803637820841 4.53467260377606
2.91185658682957 1.71848835779459 1.79242377673462
0.513269560674027 0.727624214400700 3.40399807777593
2.21866127481156 3.51775348727350 3.28504164018246
7.881335752498220E-002 3.01532643539695 1.79451910759643
2.62583154388126 0.620250449125129 1.87965805353928
==================================================
Total energy (eV)
--------------------------------------------------
-89.4727268194461
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.445969895196364 -0.219380191560606 1.16039547527035
-0.942183836633434 -0.272462542877913 0.603841697900257
-3.55568154901953 -0.965432215611186 -1.76047687465222
0.443915479790513 -1.03862436203168 -2.04310170810948
0.906588354774976 0.761599626742793 0.284973326600043
1.27474901030493 -1.89908628738880 -1.22287128560750
-0.113940388035942 2.44631331878071 1.10847803344654
-0.773140136893528 -1.02834915716147 0.323533872117266
5.767535809352869E-002 0.425702877037918 2.05538365338907
0.899649180287114 4.731124068662156E-003 -2.22299497004303
-0.467455787056142 5.454904326922210E-002 0.885401327423125
1.12359593955712 1.14750505876918 1.36485021603888
0.696819743785489 0.581363877774927 -0.537896331803563
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.36924550715889 -134.989968691747 -12.6266330921421
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.8548202280090 5.41422049354416 -18.8899679932870
**************************************************
Configuration num. 237
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29751653856882 0.346099335061381 -2.097164077103011E-002
2.436780736910601E-013 4.43180361100923 -1.825719675438905E-002
4.371929275533927E-015 -3.470890647324469E-014 5.42868048657446
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67056803236430 0.144953727532304 4.56517292047454
3.65050196977211 2.47725007733735 0.498471850065619
1.28950136761637 4.14955313908622 1.87344507034462
3.66444599960943 2.28113114053343 3.24362465810852
2.82535448431757 1.42850381160898 4.58399387290707
0.565166579296778 0.840316342828060 0.488566052070640
2.23092831448574 3.55787179283222 0.488828300119185
3.709934345046063E-002 2.78967839045989 4.55288489938946
2.86247021254824 1.75003164616227 1.89573161227458
0.615216540450127 0.705709656521047 3.19389380371872
2.17262156164532 3.45044871006956 3.36415209703668
0.181248950936535 2.91164639195076 1.91630912001014
2.46459262697319 0.650649374059542 2.17741454361287
==================================================
Total energy (eV)
--------------------------------------------------
-89.8221664935759
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.988205606635452 0.397545864354909 1.05417181955410
-2.111747346470677E-002 -1.26792063571364 -0.671037609187710
-0.911465168685681 -0.298056046531886 -0.212092691002749
-3.018681346167991E-002 1.66206317090693 1.71778986724215
-1.35774951605050 -1.56763191089577 -0.168656900099901
2.11647633617128 -2.45007627446660 0.300816263852400
-7.927668060221106E-002 0.907943534141414 -0.957822167363712
0.670287503090841 1.39628408179209 0.642323567429023
0.334424942135796 0.116409048999601 -1.02717793959914
-0.113644655542252 6.615794832718280E-002 1.27298253060117
0.556290208786251 0.849250003407479 -0.306346254336392
-0.712419521786578 0.325427666712277 -0.787490514243034
0.516736142276558 -0.123495187001735 -0.861012295918217
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.51381177663278 -72.1956173119276 -89.3970502201531
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
31.1123187471897 28.6951161720192 6.71431555155121
**************************************************
Configuration num. 238
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28157003813164 0.337565764818265 -6.031389543096248E-002
2.529763117526380E-013 4.41355994553044 4.251129691706487E-002
4.077745961605836E-015 -3.386224542299400E-014 5.40384632734747
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57203899018701 4.53379843512597 4.48785601604343
3.66079170983240 2.35570808939443 0.359819685733239
1.17735475487134 4.06589863332796 1.80207458004470
3.62292409820483 2.41160169297424 3.23933108569678
2.78828314453456 1.46582064044950 4.59668023486729
0.635897233085513 0.764004064024349 0.479256280074152
2.20209458289480 3.58649320442766 0.366145544469869
0.161772968615506 2.87693242960644 4.49084109463729
2.91174278460644 1.69197703705321 1.84666874348047
0.620776577982285 0.710993036432655 3.21814684273103
2.31831820517503 3.66073468132390 3.21393753006380
6.212343843817639E-002 2.93310235584787 1.75319204683944
2.15425572130100 0.794992418212588 1.77960286271451
==================================================
Total energy (eV)
--------------------------------------------------
-89.9355420229917
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.705442379874034 0.114183083733208 2.11664159448963
-0.966945675186549 7.773257052423256E-002 1.47391657921954
1.85620921550503 1.58390597242087 -0.407795508374217
-1.06409506756712 -1.13515576249465 -1.73601039794695
-0.518624632730320 -0.456129143048014 -1.92421190858102
-1.02646293192500 0.343863465805222 -1.57423421807070
1.10654701958775 -0.845925611329326 0.169934124589960
-0.304906233186921 -0.160517383671650 1.12698406189654
0.311598654894395 0.391362836931639 -0.397829347431947
-1.55879997113451 1.06012391047839 -0.291093433372744
0.121703805622392 -1.33134063294118 4.836037783148639E-002
0.330533486252281 -0.391526606823565 1.21641043752851
1.01713579578935 0.764059872104111 0.173886730341421
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.8281193285347 -47.2562982294263 -15.1557732146230
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.0444405553133 12.2264860263264 62.0916907143869
**************************************************
Configuration num. 239
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30498346729186 0.354645890933094 -0.106585884607299
2.470307209860136E-013 4.33562438132221 0.114725051994352
4.325942397744433E-015 -3.384401076420305E-014 5.41133511256957
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58820890713653 4.45327960600128 4.58802641385586
3.69403724187071 2.42608534926390 0.343059964348318
1.43277019205323 4.14420996942694 1.86899987455330
3.68470634355457 2.36578035614549 3.14294042843492
2.91052501391909 1.43937527099539 4.45264416766916
0.690046671560931 0.833897390867797 0.383829946044366
2.27248426712802 3.54611608250329 0.407485420084361
0.152776933452751 2.89548108138822 4.50700228181039
2.86647649998156 1.83375449514744 1.73817907203966
0.753595513991231 0.929074964093682 3.12563995418289
2.19443011466726 3.39774927104603 3.27089422286884
0.155448415712961 3.01550060484225 1.83738779445294
2.67935808034102 0.457862617954696 1.86546084778221
==================================================
Total energy (eV)
--------------------------------------------------
-89.9453476867170
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.425838963744183 0.964834064090960 -1.36641331878459
0.442734355273299 0.165488279035795 -4.137449355083486E-002
-3.92441696335160 -0.904716209924355 -0.287929682137360
0.225655911654266 0.810699150847170 -0.257829999974401
-0.529405873829480 -0.813964897488066 5.235697337701103E-002
0.444147425280197 -0.350297228881821 1.13955858295925
0.625465124060662 -0.297095525040134 -0.773113363131175
-0.801689704679516 0.488874682134971 1.04183182665964
1.00604503283219 -1.38523858305811 -7.889766319416189E-002
0.235241457869819 -1.95417878904594 -6.818585655316331E-002
0.361874470506268 1.56250194957064 0.913807952945609
0.176655321464642 0.209922244011457 -0.188682938398114
2.15670199497686 1.50992553777282 -8.794835852102856E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.7494681780854 -48.0094717768449 -39.3729022659752
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-64.6407748212690 -59.5817429785132 51.9077603256034
**************************************************
Configuration num. 240
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27761345793168 0.215692318564281 -3.191453142240334E-002
2.247034648536528E-013 4.19459259541440 9.653341684372597E-002
3.974145919397743E-015 -3.088516929283929E-014 5.39913891819616
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.30062074977933 4.21476043731988 4.58778640195453
3.56684121680051 2.30128137313864 0.390636775757761
1.26094501050975 4.15269417633658 1.84859298827312
3.52104810765035 2.32526059253217 3.14895886800705
2.77739426900889 1.38010862299330 4.43512423464428
0.634027266570133 0.880460299084682 0.389826176703853
2.02858042019191 3.27637296229575 0.296847785374544
4.26196540598900 3.23501627313749 4.48673855097300
2.95405099105271 1.55371567661468 1.73424543452191
0.661259598192433 0.923055162721416 3.13057194087279
2.09422252418470 3.33901000834127 3.22051542850781
1.673981121659450E-002 2.98819386998223 1.81488358348789
2.85135880056852 4.27888298757706 1.60930348394865
==================================================
Total energy (eV)
--------------------------------------------------
-89.9827523534946
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25603727267318 0.894645569989667 -3.17850155949889
-1.11337851004601 -0.384524581032121 -1.50588150486898
0.945696612437525 -0.145240845798082 0.700673256446915
-0.389395032140579 -1.07501467291610 0.549300058538498
0.855832904612995 -0.525434878651652 0.528936961370544
-0.342133971984325 0.749487085118363 0.861443816996071
1.58149461721250 -0.616396961106820 1.56007753346200
-0.501502300127721 -0.601247543220983 -0.217794903562766
-1.62160796894934 -0.753204129394043 0.769168757656170
-0.352293473544638 -0.121633816177926 -0.355386336032986
-0.285868890852034 0.825965029103292 0.105166438608735
0.782038533227068 1.26830015882535 -0.160484252151292
-0.803537110244544 0.478288357376899 0.348370675063989
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.2481893849766 124.660188173414 82.0906140315006
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.1188847135819 -43.6004799731697 21.3649058888855
**************************************************
Configuration num. 241
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.258300024195566E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26346395015106 0.194323874164066 -1.774115242634561E-002
2.275873516766039E-013 4.19289437605010 8.881231098683944E-002
4.055990031584614E-015 -3.161961335029465E-014 5.41459994540035
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39884709589503 4.24814091529258 4.47527615493565
3.54043994161232 2.32318005573550 0.355136978240748
1.19473020731320 4.14505854789180 1.87366497815226
3.55600379804653 2.30289026775446 3.15046706615786
2.86640697206260 1.35150082675741 4.41652514831185
0.714961516831023 0.979334280663505 0.357794985297593
2.05642954671012 3.23546280303002 0.310542072078247
4.15345354498782 3.31713960270256 4.45806371868810
2.95286805346877 1.49991248723558 1.77208085750932
0.649140052770386 0.966712782190859 3.14255015002804
2.11429660929334 3.30568392077287 3.25804943691026
4.21731290917762 3.23357314365715 1.80986974438365
2.77087219512248 0.460987178761170 1.48834266330397
==================================================
Total energy (eV)
--------------------------------------------------
-89.8536279037894
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.613744077277395 0.174576860471115 2.44939102228260
-0.224030705738380 -0.276446182983480 -1.04656242155823
0.817992827569413 -0.189408140234129 -1.38489396588146
-0.524432143335051 5.694310755800436E-002 1.36656208682165
-0.774256477818495 -1.07750596190733 0.696153025209012
-1.05145703610634 -0.225399305434659 0.193937711574868
2.699756576488451E-003 1.03000650048283 0.188823786303408
1.78002250718238 -0.769980103065452 0.279564179679033
0.293363191912170 1.02331227510985 -0.888916764341588
0.697167341099670 -0.305702662082683 -0.725314477555930
-1.15043451958035 0.979669334301465 -1.22033185707797
0.282948703049496 0.555679821749460 -0.549830706201687
-0.753787467807653 -0.979491583003318 0.645275996416237
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
132.786387767034 115.630142186366 93.7894922653598
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.4103935169188 -22.3459517311833 14.5852017366239
**************************************************
Configuration num. 242
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744882E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26691937717173 0.276491812542101 -2.244886602087003E-002
2.489003348579753E-013 4.37186048729226 -7.160718180398208E-002
4.558182616060063E-015 -3.094124878284637E-014 5.53033021685888
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.52643211394951 0.228806106031692 4.70048190918297
3.58857275552014 2.51786299761977 0.372214250597716
1.14489995236810 4.35454586430057 1.84077078007783
3.57802558950785 2.44418502424718 3.29746116956497
2.79838383765845 1.51210633732635 4.57055078425537
0.574827214066563 0.929830459206126 0.483600099842850
2.12927955128785 3.56110368220932 0.349288453180164
4.20955357072077 3.37542429177745 4.59049523134910
3.06459355110673 1.71201370641087 1.87166956914559
0.563947030516654 0.899006196384609 3.34663080728884
2.18543354326466 3.55426095521429 3.23723491217106
4.24698647078838 3.40596638746997 1.77663856179756
2.28828419546755 0.995463804295100 1.76765613404239
==================================================
Total energy (eV)
--------------------------------------------------
-89.9358079479211
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.494007674585437 -0.805976174227507 -1.42506124402874
-0.731497640865394 -0.174603049359350 1.02710716857566
-0.683274250253096 -2.61079896748823 0.554780109258332
-0.587852457363421 1.11742055354535 -0.291955788923864
-1.38562635877223 -1.04251151883521 1.31741986697837
0.445476737042069 0.373637776846474 -1.44430003755834
-6.291056855481902E-002 0.642869536493734 0.338012513582574
1.53905311682167 -6.880747826483209E-002 -0.324917085670419
-0.447573312241508 3.726672295288396E-002 -1.45225845784870
0.944183654114963 5.290206165136560E-002 0.372688175274221
-1.35484970843633 1.47484333009502 0.563570423410550
1.83233420679111 1.36656663035924 0.438376649608800
1.261574319182540E-002 -0.365295603565868 0.324911423193444
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
81.5358480671763 -102.441044352750 -121.235676551136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
61.7042312105014 45.7531671893481 -11.9901301581245
**************************************************
Configuration num. 243
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744882E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27994685636332 0.353034589442112 -5.719928204833699E-002
2.597476422439368E-013 4.42936753856453 -0.103457212082546
4.658116707411089E-015 -2.860471941160345E-014 5.52694051282178
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.46048549533090 0.293598169057194 4.67233462590858
3.55366517360884 2.56211722472391 0.348849638646155
1.22431934511536 4.36604067995365 1.83986356425586
3.65203218565837 2.52276355735522 3.21443843101031
2.72569676118546 1.61711887388215 4.45385345693103
0.566548586916450 0.916393153090361 0.355966456797012
2.25781483160783 3.77881620593800 0.400097964033202
6.797181435069682E-002 3.00301478033196 4.58480957117258
3.03947872122182 1.76579994919826 1.70496058192944
0.528845966599305 0.953920669981070 3.27030160423006
2.14165637212096 3.73347408108280 3.24501987714234
0.162599758028660 3.12075384008112 1.79141607882123
2.17899642760334 1.26498398992749 1.74588955533670
==================================================
Total energy (eV)
--------------------------------------------------
-89.6847733112231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.10596639406306 -1.05606207229449 -1.74744513954865
1.16294531663415 1.32565413447498 -2.47760183653433
0.317378199035519 -0.692543238763843 -0.174793600912971
-1.53312839791722 1.38753659278661 9.316733530047668E-002
-0.710325432634813 -0.442106216949109 1.62126478071197
-0.883081982521377 0.709288577089754 0.934887606505965
-0.221435767139692 -1.686232225173108E-002 -0.815647544311331
-0.135589926421455 0.654649062376443 0.211794272701441
1.37144750186348 1.75761232553128 1.56283538185807
1.09842914681633 -1.42958701591268 0.679139582604065
0.867081627098250 -3.619807544465018E-003 -0.434283215035859
-1.26423314383976 -1.02260952636893 0.342208399199588
-2.16361667767221 -1.19823343888412 0.199356269757089
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
47.0744840878645 -147.415585033160 -123.719703860668
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.0446234305052 44.5279136830101 -20.9271180139907
**************************************************
Configuration num. 244
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744882E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28415014190254 0.413201110992985 -4.717973684745112E-002
2.495053034972132E-013 4.42976023514801 -0.128325417420393
3.506758996772396E-015 -2.988516223873582E-014 5.48486206969753
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60525353287334 0.375472226950693 4.53988692216513
3.67797843369919 2.58341055889210 0.306225595972224
1.24961093534313 4.23028722548191 1.72841715578877
3.64281528083906 2.65152285541043 3.19722011696978
2.63569426591661 1.66354487114499 4.54228346592136
0.549219120508901 0.894927345193640 0.442884767511602
2.34456153783067 3.86778560062544 0.288609922954522
0.168298456501938 2.94358415399036 4.55239710595359
2.89741470050444 1.99068222766842 1.70948118152862
0.368375685252059 0.752063637237294 3.21244772897992
2.32150779834240 3.84062781375913 3.15921433653133
0.212629981240487 2.98995049334690 1.81562244087399
2.18274959233972 0.994309296518273 1.87009630215265
==================================================
Total energy (eV)
--------------------------------------------------
-89.8804260709326
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10414566594104 -0.670015502320614 1.45785649502558
-1.52384147049520 -0.214051339107116 1.05471323001781
0.210111166192747 1.36769979373276 -0.740476462226897
-0.718336893983195 -1.51080746203829 -1.57041330363668
1.44436764325425 1.60013652429938 -0.590983493396148
0.682111685093642 -1.35998403817197 -1.18271496792206
-0.502743327484877 -0.160116800053672 -0.277265931547670
-0.396743461532312 -0.146839553071327 -0.589340426077198
-0.965043405770343 -0.397426462013554 1.25614862222790
2.02400306075352 0.108049480801724 1.30886286939582
-0.312800734475269 -0.264079619194326 0.454240136541371
0.260105420052688 0.220680869313498 -0.365707274457649
0.934596663676085 1.39045235995341 -0.221362407475787
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.1224680858954 -82.1435619194003 -164.077103121172
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.70519454676491 58.2154674300818 -15.9195315131359
**************************************************
Configuration num. 245
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744882E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28655629294240 0.415659025801581 -4.011438755243298E-002
2.452662579800035E-013 4.43402011939077 -0.130964125261368
3.278858700279131E-015 -3.085513376271969E-014 5.46174138448733
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.60897571999444 0.364989058892114 4.59343579934310
3.66475459032939 2.51046119929766 0.300284565866193
1.28789422862162 4.32683252330571 1.69755182782732
3.66089681304643 2.60415893570841 3.15902780189042
2.75515628832703 1.71590808568603 4.53534687755419
0.643166592532532 0.830927557906474 0.408115229645110
2.30630864923911 3.79748354316540 0.278729068321461
0.195740642164996 2.89774416544563 4.53711451536856
2.91140671543980 1.98299935649024 1.74282198555626
0.554042188588707 0.804002542353210 3.30236227461300
2.30248066320206 3.87262172093731 3.20907003746791
0.341139573931448 2.94024502084049 1.86723667798648
2.13935123825073 1.22083966092422 1.72212573599500
==================================================
Total energy (eV)
--------------------------------------------------
-89.9495132539491
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.36703536543224 -1.05735851060445 -1.09738769351978
0.331238489847085 1.98458670987600 6.661571638085262E-002
3.475887559235485E-002 -1.74035822131860 1.40291025387703
0.608853116275318 0.902768707465927 1.12223494656416
-0.903685646743414 -1.47839002917738 -0.389069648591236
-2.26164282947390 0.633510649643813 0.609107287183214
0.743329429277521 0.315991359145685 0.670426140819616
-0.623584294129310 0.233578627716619 8.273988317176047E-002
1.17331163399467 0.338163135916553 0.102653892175056
-0.921709073223210 0.563122952361778 -0.872301094023580
1.62026775903343 -1.10672458439752 -0.997382841031990
-0.794321814733340 0.822974833223470 -1.21340100396378
-0.322962464713759 -0.429664528478785 0.519609814310372
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.621255551556223 -82.8779712749046 -89.2725014869194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-32.6364493866841 87.2738611516717 -3.60091192019752
**************************************************
Configuration num. 246
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.205424866744882E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29504774119821 0.416191873532755 -8.813744954137044E-003
2.419826506218934E-013 4.44617868073473 -0.104404874961635
3.235439995291329E-015 -3.112823291767075E-014 5.40672021905605
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68918291481695 0.332783263306306 4.54692136560917
3.69015914837034 2.62691962028415 0.448040893018883
1.28873116483861 4.31612602792874 1.69370057241106
3.66833068580165 2.56833704923031 3.24447682203283
2.80650029625065 1.60807694045013 4.45957729669461
0.631680378454501 0.855167399547543 0.453700054142965
2.32114104909996 3.72119986554994 0.320925903668433
0.210980436933449 2.97827819826066 4.53490088586542
2.99390776748082 2.00216480742713 1.82289404898644
0.648741845805161 0.859767856122320 3.16821152962191
2.37561766107126 3.79881183319138 3.17031748965621
0.271063232206986 3.02261291484303 1.67650262021044
2.42960406176527 1.09980135631500 1.81447872359212
==================================================
Total energy (eV)
--------------------------------------------------
-90.1525723085219
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.474849344815637 -0.947360793216858 -0.682922517491226
1.13966336685315 0.483513237342133 -2.41071304159124
0.837821411853859 0.284557712365840 0.539863323662317
1.08059374922649 1.04187474026171 0.833135092439213
0.334898571865420 0.426810489229912 1.02077265778534
-2.871980765258704E-002 -6.133818327821881E-002 -0.880527501064628
1.609081719403540E-002 1.11388335381802 -0.404545984792836
-1.21886362236555 -1.08985347017382 -0.979612164304540
-0.500074309094449 -0.739863853602709 -0.111316494982751
-0.347033467032303 -4.806544025629582E-004 0.912617783461686
-0.242708461016062 1.427212510121952E-002 0.365652138912264
0.310123049293739 1.02855798357123 1.80364536366067
-0.908241819683748 -1.53043565201130 -6.095402656909820E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.2116774285143 -87.1738081459929 -16.0832070009265
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.58035249610739 62.2148303420972 -13.2379331855145
**************************************************
Configuration num. 247
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30084050542526 0.406563015166407 8.132064612717024E-003
2.611790733208369E-013 4.45673863671774 -7.221567375467901E-002
4.164516744586193E-015 -3.174216545872858E-014 5.38273671239763
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74952141174837 0.368340221865233 4.47248491038525
3.80411946444858 2.68171506131235 0.472917257513803
1.31845453633185 4.35021809113601 1.72102197286656
3.78511657897218 2.56513924018971 3.24877408844474
2.81422489509897 1.65780073189989 4.52348642852140
0.640082037870751 0.894058771097524 0.375167057972118
2.34447674739404 3.89584509806641 0.451209457612804
0.140071957453949 3.01118579091082 4.46144457579923
3.08235808598799 1.93865778064597 1.82075434922046
0.593020400608743 0.737786790564436 3.22447256729757
2.38399708772406 3.78562380627812 3.21028207080162
0.339301245605433 3.07870039635641 1.86236706246531
2.10415226283782 1.06875758833511 1.83013685575535
==================================================
Total energy (eV)
--------------------------------------------------
-89.8691835044888
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.135031822155087 -0.490473623743304 1.07206520742995
-1.21647126445057 -0.896767292611532 -0.294583022170358
-0.261945155098033 -0.569487593766050 1.14763267908539
-2.02090723719670 -0.553223437867670 -1.12431861236594
0.361673798588838 0.769294094687769 -0.272649561475602
7.518408658437868E-002 -0.172431034699011 0.270310090746131
1.56851692453745 -1.19914078629172 -1.52352150842013
1.07963007082329 0.180188203370573 1.87761898409994
-0.308320082310775 -0.265669729513637 -4.307860914326027E-003
6.532391645047894E-002 1.49388396888974 0.421494712497790
6.634613238019912E-002 0.419218972957748 -0.603931468166052
-1.10776249742555 -1.23285234555594 -1.20707060026925
1.85092337991938 2.50573307656789 0.241994242732764
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
36.6997546043764 -71.1986015006717 -49.7108127603191
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.9684641901665 68.2818856790097 -14.9982790287400
**************************************************
Configuration num. 248
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31552497048947 0.391502816138962 2.011773346697174E-002
2.880318433794361E-013 4.45131821476822 1.301409419889918E-002
4.971757491788934E-015 -3.153991779769580E-014 5.33317239631203
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88319824803097 0.467737272193426 4.45040604047884
3.85346090210614 2.75943113290122 0.474650448795600
1.36049713881692 4.55941996894391 1.77755998297933
3.82060291510537 2.78326578702154 3.26147792635343
2.87852872904502 1.85687636207076 4.50649894383570
0.699457580180342 0.947726751770077 0.386209717343787
2.56414676967805 4.05637843843358 0.436059138103800
0.415780063295229 3.16753200633559 4.45184094095961
3.23418515652404 2.09819973606603 1.88969666936357
0.686007842332377 0.983893748205349 3.16188354215016
2.57080489979020 4.01943380429425 3.22020047439392
0.518499237188074 3.20662793522032 1.77509726261373
2.27220330785792 1.28087936453081 1.80211498536365
==================================================
Total energy (eV)
--------------------------------------------------
-90.1101621028615
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.69090298970814 0.439152637812429 5.405218442077551E-002
1.09566930238098 0.944540140103170 -0.646912182559205
0.777529187070101 8.099437606137411E-002 0.325025589710372
1.38624107956387 0.349944740519065 0.172089361998899
0.897496393531335 0.784887750783797 0.133870245090709
3.659202302405430E-002 0.665367850636375 -0.524479689411333
0.418854154622889 -0.696414210077258 0.493400548359999
-1.68952170131885 -1.50007904688362 0.806013433909259
-1.69328558649207 -0.650362559221143 -1.59495434889573
1.27927866590758 -0.381536562259394 1.19622173060758
-0.224245312579945 0.278987547808558 -0.740109091404941
-1.63310574359708 -1.49455287312125 0.138359288213458
1.02108349345531 1.08885182863913 0.184674939370166
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.7649611696839 -88.8679137721367 23.1195502830025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.37376643497884 12.0065173287319 1.32348156870253
**************************************************
Configuration num. 249
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37245780760972 0.425242397881172 2.501562466733010E-002
2.938153076315899E-013 4.42092676928663 5.534793154122188E-002
4.820020255857999E-015 -3.189688261772295E-014 5.32490550213987
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81141481725212 0.485481830431446 4.36566261248419
3.85326871967853 2.71281199554435 0.399564581299224
1.46214895654036 4.44865967455711 1.82576756653414
3.93886962417717 2.73103571761591 3.19059080107978
2.97641277166620 1.75378804251173 4.38604539473681
0.854008021652791 1.02263326569469 0.401438628178674
2.47116520204087 3.92775700507642 0.433391577032097
0.297738989464004 3.05739905689903 4.48541342903507
3.14313712930373 2.09188972893077 1.83470791311793
0.648188826502596 0.865574256136291 3.15449983741491
2.44605736453668 3.95655735442305 3.25644591230585
0.386849953852506 3.20303674092039 1.77342312781834
2.56145370120371 1.00178920425985 2.03235281616204
==================================================
Total energy (eV)
--------------------------------------------------
-90.0319252113936
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.434810872453046E-002 0.463407095644800 3.02587802283793
-0.342724043199368 -0.161662773662550 1.37939931625020
-0.758142419703907 -0.541288808163538 -1.34320194083268
-0.632211981475645 3.004452501342025E-002 -0.741665104386154
0.146255020604069 0.735166992224296 0.891962828433818
-1.47805270630050 0.377060744447701 0.214382362491105
0.937448208514312 -0.427294134947789 -0.533877075043963
-0.335255468517677 0.165867676773743 -1.16660181997281
0.337555318057338 0.105940370047267 -0.614157181987139
0.474380832748754 1.42438790625122 -0.159261854975162
1.78658319855765 -2.25150666153438 -0.961943343160675
-0.886932663408678 -0.956329769714046 0.702292779156288
0.796598392801675 1.06790623153100 -0.700795979206168
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-51.0431437720502 -46.9768391268807 25.6105595043983
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-43.0043920835414 -11.7444996849096 -33.5388731160668
**************************************************
Configuration num. 250
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39599353814442 0.435535117993052 3.369768037957537E-002
2.880673314944146E-013 4.41131692330690 3.896308536372678E-002
4.868772839847999E-015 -3.128622752709898E-014 5.33112028139961
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86747480998494 0.516899476544924 4.45388381465483
3.91134700696990 2.67867175557823 0.504692566167603
1.45539750873061 4.44873200786564 1.86984429403633
3.91774578316531 2.70734790257492 3.21114580263171
2.92317393259228 1.73113834862017 4.44582952316930
0.798657936115731 1.04032757817830 0.479100696098316
2.57391105162741 3.93286977907519 0.382336780743470
0.267131941713757 2.92231044817211 4.44731700929877
3.18206728629476 2.06380296922252 1.81933253032731
0.666960183065396 0.956796313732385 3.19431312250616
2.48776748352672 3.81644716626172 3.23100990047014
0.370869357901057 3.14320095200684 1.76425907838315
2.60285254513878 1.00260317777994 1.84417000214438
==================================================
Total energy (eV)
--------------------------------------------------
-89.9637435904783
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.906470624673661 -1.64089890107059 0.427150309866896
0.362874881732132 1.57193452997505 -2.57548185315595
-1.19143875665733 -1.73753749997119 -0.836599838035313
-1.30585061298431 -0.168684930865690 -0.502563201146381
1.61627074811519 1.36644662281553 0.260247197780887
0.344757792605483 -1.61374427271358 -0.447547261241249
-0.892508247293495 -0.144984432465843 0.888890706712404
0.504664211497621 1.89034941114153 1.26035466575663
-0.765399002357690 -0.845905518786066 0.841873985049578
2.03419040768352 -1.76693128372355 -0.413646882488183
-0.858892344523746 1.48232484611709 0.202040737107446
0.370416645776650 0.940171944811135 0.894925021463563
0.680520860602422 0.638831066215297 -4.425938661866628E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.9658242025546 -13.5270986147071 33.8627574451180
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.6867104021373 -4.06282909751523 -24.2703243483613
**************************************************
Configuration num. 251
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.183176790540714E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39557350873361 0.436870551964194 3.869797027485428E-002
2.870086013357113E-013 4.39623037297844 -4.283528291943028E-002
4.814242956803422E-015 -3.263254365728106E-014 5.33870594264482
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90225135339062 0.467978605391970 4.48382597686696
3.91059608737948 2.77084149007308 0.449473725093989
1.46311680605757 4.51019696178174 1.82968323613069
3.95055709365085 2.67896616089670 3.16825513697716
3.07314563561957 1.73934959239528 4.41858229035117
0.743497279839491 1.09975937363862 0.443171681309930
2.46061242477784 3.92748625390217 0.433570000622268
0.140013869023420 3.06442395139022 4.38875542110159
3.29072368801876 1.95307920562336 1.78142224463290
0.790928128279312 0.956708847324481 3.27896948970720
2.48436166997550 3.83123894689229 3.06200578453417
0.354078098653765 3.28581678977487 1.72427485539360
2.10848051219815 1.45320203141188 1.72965439729892
==================================================
Total energy (eV)
--------------------------------------------------
-89.9423956318765
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.226567998146440E-002 0.611788834754777 0.469443693246782
-4.888897456411040E-002 0.157453216548300 -0.557384503692833
-0.587051704782648 -1.54967656335494 -1.01995878068830
-1.39632324585775 -2.042348489562395E-002 -0.856899909198033
-1.66131213737526 -0.673201196389705 0.734382142465679
1.82175985803317 -1.36327840128020 -1.43711652639255
0.319652764662035 -0.225225568029694 -0.428623888236740
1.64630360689973 2.05592406445057 1.09671805489143
0.299980001395053 0.105101652911357 0.489478308648080
-7.698688761645346E-002 0.411240172506537 -0.809500739384646
-0.117279074384307 0.961490727137394 1.58734624179809
-1.03425736494139 -1.35879753823432 0.508060302240789
0.744933332885736 0.917760845113908 0.229663132173257
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.04428502023015 -98.3274719759456 15.1055574994286
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.4439923278990 35.4164732113850 -26.2778474391496
**************************************************
Configuration num. 252
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.46201336186792 0.391327716658611 -1.720017889156890E-002
2.864413735260265E-013 4.20934847842715 2.954198614268287E-002
5.386359814621769E-015 -3.175863473779386E-014 5.33184485664818
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.82683220890438 0.572915047297812 4.30241669040641
4.03668997910525 2.70751219868715 0.266479727609039
1.49452922155492 4.28651377109801 1.60406939198841
3.91158777364798 2.67663071452415 3.04088407691992
3.14205979608771 1.69789221436113 4.25457120977245
0.965836240014067 1.17415613546422 0.338853076103819
2.50458969964583 3.77390861735266 0.247898139446247
0.229986753611233 3.09088869428739 4.23510817503194
3.33172564127702 1.92695828738862 1.59511997789253
0.892052887743166 1.15164235627875 2.98142247854327
2.40087502498630 3.65296776420424 3.05330885355081
0.177028824880841 3.29858336167033 1.61205819428943
2.65660957341456 0.872806679942409 1.73813177977039
==================================================
Total energy (eV)
--------------------------------------------------
-90.0226418804427
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10522320584163 -0.763759132354580 -1.33420124157232
-1.25051061819366 -0.184395974933113 -0.192655438336899
-1.32776064441918 -0.607456369746833 1.67651989524428
-0.609423089852959 -0.949108365460658 -2.44465494588034
0.224005190213154 -0.474895373924121 0.971998206269367
-1.28763199430438 0.738436857328568 -1.46098445691808
-9.419250279630997E-002 -0.903083031025466 -0.791172571343273
0.140299650261696 1.36152692539397 2.47190113414782
0.516582852230191 0.332698786969067 0.481866910957132
-0.441713881656079 -0.126393486847058 0.190256735477318
0.429123194483674 0.313655528342414 0.369319528887087
0.663684991844772 -0.285990240471952 2.155322871702905E-002
1.93068888525677 1.55495285513238 4.549942953469381E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.0283325568439 118.089922894091 47.4709369773489
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.59710343700008 -11.4485804676175 1.16023591261918
**************************************************
Configuration num. 253
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.43270078076468 0.320650424309338 -1.923781780022919E-002
2.846842739035866E-013 4.19416440175284 7.879394368449977E-002
5.472875788113086E-015 -3.158658265315530E-014 5.36111150853170
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.90821763530620 0.418068990020159 4.43891379480119
3.94360188353829 2.53503003081246 0.290972165087449
1.39648443230574 0.189150775423318 1.76339176703579
3.96445798825253 2.57183336181509 3.11261137797674
3.11128898629444 1.63203312606396 4.49333811048373
0.839967427452721 1.05762365506105 0.372032424676592
2.46207446385652 3.65478434223542 0.453737339594072
0.283971117800471 3.02734334032413 4.41010547899640
3.39706381689508 1.79220440268796 1.78334368402093
0.882467003513401 1.10187482832828 3.19999241908959
2.49817659662839 3.67131453522711 3.16101480157482
0.339451063330468 3.12984861589356 1.76516215928978
2.77008907978505 0.718473642207359 1.68153514745329
==================================================
Total energy (eV)
--------------------------------------------------
-90.0305140691021
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.922265942270609 -0.435510247444784 -5.348069405552369E-002
0.157429064248613 1.12892636764838 2.76462147659177
-0.544048237194048 -1.31128395995059 0.223156626008371
3.878957813679468E-002 1.05406772877684 6.795229467311020E-002
-0.359635424067496 -0.657148771963604 -1.35700519028031
0.560544213207710 -6.417437665228211E-002 -0.499151692576372
1.11764271027203 -0.814508815327585 -1.62495088511236
-0.543300738184607 1.27183891495279 0.900857419599376
-0.605017540280091 -0.458156987327027 -1.33344092925621
0.514722555013856 -0.979552909327015 -0.841220452732712
0.342247570686930 -0.280901226375633 1.32873259081508
-0.664128616710085 0.368160246603565 0.255483397317081
0.850759718486526 1.18456140424607 0.162763265458218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.82425157730859 148.685484646484 77.1794864166631
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
33.2136998357992 -2.87224253685731 29.1442198499545
**************************************************
Configuration num. 254
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35029278129175 0.400668686577370 -6.551211461678037E-003
4.302183602512132E-013 4.32938605514322 5.766790710577381E-002
2.596328248873318E-015 -3.162720436611150E-014 5.32902675973523
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.13112282975117 0.542781804663583 4.15461569697632
4.15482270829605 2.71902283365345 0.187859137274585
1.59756608943596 4.42987363729244 1.67987833920002
4.08353615720240 2.68163301844046 2.96271099161849
3.28732563049319 1.68884853013553 4.14208965266070
1.08184868575381 1.09840463543527 7.608304536340310E-002
2.79271659644000 3.77437577746478 5.36277595311803
0.511204787981862 3.14186091666524 4.20669875885568
3.40592149797054 1.95558853099815 1.49692310816683
0.961232350352068 0.975135298772939 2.94781418801649
2.69082510907187 3.69610086266858 2.97456570974085
0.542098124267717 3.18985210634717 1.59350648324773
2.83877574942069 0.965632406233338 1.33560776315730
==================================================
Total energy (eV)
--------------------------------------------------
-89.8866290675783
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.317549680192891 -2.84987799215621 1.23607348685317
-7.086120314793073E-002 0.872601549507856 -1.29211233245863
0.764631000926119 -1.26539261314141 -1.54895981065902
-2.927939811575299E-002 0.413519731518178 -0.547848473813524
0.292559440421114 0.473495631440761 0.271293343997727
-0.186865509494228 -0.601713602310728 1.70913144264574
-1.42003148725635 1.02681575182982 1.45774821547259
-9.396506207941828E-002 -0.953714329145589 -0.180688134556791
1.00968770725639 0.208472365204441 0.474981799929332
1.26839763740523 0.545222852535437 -0.746743204476976
-1.45133827845164 2.52373125022039 -0.666648729112666
-0.332782285562035 -0.531127958927847 -0.437457670004261
0.564693324212280 0.128041827533143 0.271494756451212
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.4162724105054 29.0725965694816 106.113952790820
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.2428513227599 -16.0624404418561 -28.2220442138642
**************************************************
Configuration num. 255
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36070571251048 0.413644467966436 -1.612336919171537E-002
4.305956955483759E-013 4.33043717279419 7.532223072169128E-002
2.740272974066448E-015 -3.161111891782482E-014 5.31523891832762
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.15607009093295 0.511219595383871 4.16296273603740
4.25493454030499 2.73579050829982 0.152642429820640
1.60508101182543 4.41222163472882 1.61459367251093
4.10555720180175 2.69576064283774 2.94184637838560
3.31862527075306 1.75630878360425 4.18403981604770
1.08533722687794 1.02265077554590 0.190062575020389
2.69982294131347 3.78962873000773 5.36668161191874
0.676943744368241 3.04376036362942 4.19680267450490
3.56961155541676 1.99895435011941 1.52721401128418
0.983174265110048 0.963345990501988 2.85889818868837
2.68904163341450 3.88788156474623 2.91998923742663
0.661164450831783 3.05755610424196 1.58351034817289
2.94491715995926 0.973956644286455 1.51475355266058
==================================================
Total energy (eV)
--------------------------------------------------
-89.7562873815127
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36043950800195 0.174595451635748 -0.507759589591269
-1.47304928902038 -0.173668614644256 0.597913595503329
1.77449495212030 -5.907401685305376E-002 -0.734688790808957
0.700284829713170 0.509500148057701 -0.346092088282479
-0.447675705835595 -0.252609763913703 -0.161284524889914
-0.190128251555575 6.097896051193108E-002 -1.39517026574162
2.06335245462612 -0.744797608056993 1.93663777724522
-1.91065113813516 -8.578168129758994E-002 -0.480511370481822
-2.41980461738475 -0.970467727433110 -0.666125510361461
0.801901662582544 0.565927810366764 1.92428518451496
2.31863149963939 -1.55356087021505 0.624262707658172
0.400929415904202 2.39004190456010 -0.380089153684448
-0.318734760727463 0.162762519098314 -0.410860480949900
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.4953414299675 95.2667360524651 131.733388120230
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.4006286881736 -31.2243392914531 4.55613055104094
**************************************************
Configuration num. 256
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
6.035567537560025E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25893330824583 0.312464674468593 -1.942082222538313E-002
3.453112801833207E-013 4.34986538799850 -5.748392179213843E-002
-8.671400434649384E-016 -1.965844203144778E-014 5.43089729013420
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.23401326300529 0.315036947436041 4.30018422433410
6.362324147137732E-002 2.10640153227744 0.168899557692731
2.05507113306328 4.21705314001876 1.49775349138681
0.101509925740306 2.23600204706392 3.01089713904377
3.36187672064204 1.62185637191860 4.39000737141010
1.23599236044430 0.772400643953743 0.242842545894213
3.11826199659442 3.78379388205806 0.265534515885071
0.946622765108502 2.91627675668534 4.38142755323429
3.54975792429098 1.89259117849814 1.67214627116368
1.14883670528854 0.822193647101471 3.08858879159195
3.08169993512809 3.70788630267461 2.94666816053169
1.08339833233500 2.89400302052323 1.60902994129946
2.43896210453512 1.43495448682113 1.60106050532492
==================================================
Total energy (eV)
--------------------------------------------------
-89.9574124022897
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.630111946430775 -1.10216551443206 0.707515898240070
-0.167522294357920 0.602459798730809 2.25786781147780
-8.571089766356521E-002 0.137701602763950 1.23157278374971
0.673890755356951 -0.401327807231893 0.223344276316122
9.971618498095583E-002 0.189264708986355 -0.628983341152199
-0.475283485931081 -2.521332230901704E-002 -1.35268908146061
3.720634025815309E-002 6.935268984806442E-002 -2.02746025871578
-0.764789006952040 1.969436932134871E-002 -0.945251231859095
0.951700594042587 -0.952268704427238 -1.97449406044402
0.975984201359053 -0.821378067498911 0.336287918756560
-1.25954819497202 2.33670579205116 1.47475507839719
-1.25674433822588 0.146238153500154 0.107044692175616
0.648452577608510 -0.234995382013624 0.595949924987085
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.14148558264358 -14.5711872936297 -3.97748355530589
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.8628869099615 59.1512921767846 -3.24838550519696
**************************************************
Configuration num. 257
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34556792607930 0.376453510048221 -3.290905932959359E-002
3.417779403284877E-013 4.38416282935875 -7.267436525665931E-002
-4.323716739949651E-016 -1.722024308829040E-014 5.41435973193924
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.26432958527692 0.371622315293186 4.32439538946089
4.32370939724858 2.63377702811789 0.149965759504310
1.86766778038734 4.39627727771376 1.60613223590514
4.31874430798854 2.62243654020721 2.97926915276522
3.38638959414199 1.68471129571712 4.26068438279535
1.18921041299015 0.910201157550434 7.448063072245675E-002
2.95584460527662 3.74757967799199 0.217754268369434
0.710924598104610 3.03830621996159 4.28924484540470
3.70701646055938 1.88274298573461 1.57141343977795
1.21001978554576 0.865919144205005 3.04581217616943
2.89726410035965 3.76747927078444 3.00304909789748
0.802596935892311 3.05662348204865 1.63206847477561
2.75516694431051 1.59082558154327 1.56619213304411
==================================================
Total energy (eV)
--------------------------------------------------
-90.1853363037194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.581389193782450 -0.539205766634145 0.562385941179106
0.189417509160698 -0.102970785363890 -0.472831641093244
0.537363355395148 -0.929090741942728 -0.713256885313525
-1.118884640313854E-002 -2.924477727564695E-002 0.623357415695218
0.229890467258289 -0.191186012663032 0.229977875589394
-0.395576639109872 0.264204718118486 1.61113556929851
-0.634311328649580 1.13973148119650 -0.735154430139136
0.103188940940446 7.470054402613423E-002 0.205587923093633
0.870528025967950 -0.511980711410494 -0.112962111953376
-1.07604314738498 1.17405255688408 0.342228928720243
0.756587552197775 -0.221272843139052 -0.826222682308319
0.938516741668752 1.19568626044562 -0.673872103934791
-2.08589104741038 -1.32217152524260 -4.044144099881507E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.6756535580508 -92.0069013951023 15.4474102580926
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.30454465622600 53.0225193133032 -0.467099398231521
**************************************************
Configuration num. 258
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36796018001958 0.204969457330955 2.512052030563774E-002
3.290527510951397E-013 4.29764106487862 5.495605944169518E-002
3.724861793581955E-016 -1.888895141034488E-014 5.34084240415241
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.11302082083817 0.274279968659217 4.46659957049582
4.32565038843333 2.46202958987191 0.405039130538867
1.96567926943407 4.11504140598781 1.85742553501788
4.26619790938621 2.36227427166751 3.19603721263120
3.29947470560551 1.49978587312428 4.49853030958788
1.18197760475984 0.895092415005061 0.409604113027918
2.94431628555008 3.69182847228481 0.415246586242056
0.756027189729915 2.99225674403542 4.42855742912277
3.47914948542057 1.79845212473179 1.77717035585715
1.15674129505526 0.828642368747739 3.19103060911973
2.93435020879875 3.60652708219913 3.23902584319353
0.766495020445989 3.03094142326970 1.72304123279308
2.45536997086544 1.24463856361422 1.54840171330795
==================================================
Total energy (eV)
--------------------------------------------------
-90.0561186116488
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.661225177279986 -0.776022038730679 -7.538310556547104E-002
-1.18375428120668 -1.25250679492427 0.555966168410476
0.385205979244123 0.366547134304942 0.145912280839043
-0.452045835710696 -0.358925051409815 -0.109167805515266
2.20567834994895 1.81164047015748 -0.751444294948494
-1.58586335518053 0.399400349218734 -0.862905624916271
0.128536500075838 -0.852858210548815 0.576455143324456
-0.718802980711402 -0.408585896890860 -8.310243507500537E-002
1.72347034734053 0.142569358016390 4.398713862350899E-002
-0.906368191993664 0.742798241099455 -0.666467416727061
-0.387590521975300 0.668980579542674 -0.680628385905369
-0.318406734109984 -0.772609300272273 1.19663270344656
0.407953806753160 0.305930520043207 0.703794020206452
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-50.4978643961184 45.1095725593225 94.8997066059164
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.8275125121727 -24.5060053432574 -9.59184200235394
**************************************************
Configuration num. 259
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39375417562256 0.200874083815321 3.091116150179318E-002
3.346935522986857E-013 4.34395776514147 2.438907802547424E-002
2.273978611243946E-016 -1.717106574307220E-014 5.36292842263944
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.17672960310325 0.170152886593635 4.49943100409209
4.29301796133497 2.36198769380486 0.506283929600813
1.81360698601050 4.29826239014631 1.84339161678386
4.28518964230388 2.42937539184832 3.31572819638475
3.47326184626200 1.46744524530424 4.52677092331372
1.14186886977821 0.929634810011225 0.403120600527027
2.91575013131019 3.55939412083745 0.424227044165077
0.626735997264142 3.02347574373107 4.58918239971473
3.59455245838003 1.67220338079289 1.93801201984625
1.21210583170731 0.924197191445883 3.22973171045133
2.97573821211924 3.65512187150777 3.28127478601701
0.750964201824987 3.07856301637913 1.85716799302575
2.64923207534954 1.39769657705309 1.68761670133638
==================================================
Total energy (eV)
--------------------------------------------------
-89.9697788642311
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.293251735559231 0.474174483749533 0.392689845548346
-0.214619390972945 0.887254515621628 -0.321092824438487
1.22639377812184 -0.183539878634362 3.966303051662037E-002
6.874643450440215E-002 0.292698316990354 -6.923184749108703E-002
-1.19012095161495 -0.395368777337570 0.731415210154880
0.845387723043806 -1.21505779945902 3.776751317409804E-002
-1.21851604737116 0.898611300904559 1.13683768901507
1.52552127971355 0.829583398796057 -0.984462991290363
2.80391827625796 0.985617825403656 -0.798449691090629
0.106190976138176 -0.444019370511634 0.351529573178439
-1.20996169014252 6.575133043206394E-002 -1.03439324152912
-1.30370450428841 -1.41105305873843 0.266089853123395
-1.74894065823765 -0.773828977140778 0.251818837859932
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.5521301564522 -76.0100108940636 65.4848663559043
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
90.5976498677359 17.5677157521061 -10.9224023080945
**************************************************
Configuration num. 260
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26755582812672 0.403053020056528 4.607837643213040E-002
4.189287581547121E-013 4.33947208065497 -0.152235078636167
3.566207691361497E-015 -1.984450917606737E-014 5.44446659438690
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18352390972269 4.52469286979344 4.49481236096967
4.22749443903776 2.47082817976446 0.405050489056345
1.79178821434882 4.16373194511637 1.69639246621199
4.17197921486356 2.37109483938991 3.29497905977753
3.31791687140114 1.45752427995265 4.57451979489140
1.20020101668346 0.728491483385546 0.425208685001617
2.77278042912585 3.45753696687228 0.341555935135312
0.627569020284698 2.91820393003760 4.46274923853356
3.59560485223363 1.83993628536460 1.83619066314947
1.19815722733682 0.754048213021671 3.26898473378803
2.81404233177274 3.55136747166343 3.30016920192362
0.768676951698827 2.91557422978403 1.71541541087328
2.75921311834141 0.979304058522480 1.76826219637649
==================================================
Total energy (eV)
--------------------------------------------------
-89.9190211694681
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.405632045019745 -1.26680623695054 -1.41416645313420
8.291244478239940E-002 0.643705886806045 -3.287573061104711E-002
0.793899936185086 -1.20281793159067 1.36696888178469
0.121325874526404 1.55844508029495 0.144521429346954
0.861715555631067 0.117264373511989 0.415310844759402
-1.50310631611519 1.48005819266440 0.135099252293688
0.266174595809388 1.61727883719646 0.205829764333658
0.106550498333446 -1.41836151111539 0.796418630191835
-1.58975688063661 -2.56719268494231 -0.201409478218027
-0.786134356005158 0.669675591687106 2.420846955690989E-002
0.471274841807137 -0.493883298361621 -2.16765646028234
-0.243275670808337 0.264782820084652 0.337261176594285
1.04437282787890 0.595816078132163 0.396129849649402
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
126.377269836310 33.7017293795448 7.50935048289087
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.05793405778586 93.8967977605413 -50.3012289931529
**************************************************
Configuration num. 261
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.818943473234348E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34288278051584 0.318882405042796 3.170899911229202E-002
4.580218735100885E-013 4.26823945530122 3.564974219786636E-002
5.015598249604755E-015 -1.777759389522750E-014 5.36569666039409
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.91917129398998 0.257473895368869 4.74939681897234
4.11731626925055 2.44276037652069 0.696537551764294
1.69129294471514 4.09479966507732 2.02797087116123
4.08046319033907 2.42844076215586 3.47144980226048
3.28054460790959 1.41820144645822 4.72105112409492
1.25522857586106 1.05376770310300 0.741487512135742
2.62512764845841 3.41183426945803 0.574113225977617
0.344751837011984 3.03392586631019 4.72200356315575
3.59042874291146 1.63257114667078 2.01169347100153
1.13548839587980 1.06414631375152 3.41567991695478
2.58389178500628 3.51553008302884 3.44839076723005
0.422310792862477 3.08193159099190 1.98520143294091
3.03372413691666 0.758153422759568 1.98877637571037
==================================================
Total energy (eV)
--------------------------------------------------
-89.8580178614125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82258689334003 -0.328279184522275 -1.60864411033297
-0.414259117192283 0.286229355663785 -2.22786747185953
1.25876070808524 1.16525977711602 0.704623113923849
-0.952231587054306 -0.127705722663219 9.431517119423903E-002
1.02300402252025 0.146259896708438 6.763465136925445E-002
-1.62799380234301 -0.729880582123840 -1.32725962060047
-1.35018567902995 0.959693096279276 1.10980842635362
1.51585172594008 0.746490785275376 -5.692485391896016E-003
-0.300631521822944 0.912756637896548 1.75297788679403
4.977542750626763E-002 -1.40000503713414 0.255231298376343
0.160645822727239 -0.719924593350490 0.264537515172945
-7.013200640412913E-002 0.617768100219456 0.867142377994224
-1.10600268266449 -1.53590814786394 4.411170810596293E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.4408854404567 38.4923960452275 96.3170346950116
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.6540837456300 -22.8851950304947 -46.4824902386626
**************************************************
Configuration num. 262
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36677579123094 0.322326463152191 6.234245408170010E-002
4.586783319197431E-013 4.25291477084343 3.496769917072907E-002
4.665792179423799E-015 -1.738456011793110E-014 5.36935692449973
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00131565491358 0.288934809490651 4.67730000444111
4.13104012713962 2.46798217863106 0.660691891146800
1.72516945477845 4.18929032519975 2.04765910285073
4.03270627167874 2.38838509518655 3.50100778372391
3.24749895101412 1.55527438429507 4.70982395811277
1.11952398029916 0.975933745145428 0.679581743781330
2.60446214061484 3.46379865015681 0.632442909911044
0.453573928587986 3.00703825011259 4.62377789158095
3.67230693094745 1.57455706340425 2.08451887854399
1.18091207212332 1.01385279762452 3.40186236751048
2.63508975613970 3.46699767266607 3.49491587603019
0.458185044788884 3.11563398784101 1.97623553772302
3.09584426783493 0.524922749807351 2.04566879550251
==================================================
Total energy (eV)
--------------------------------------------------
-89.9832096579416
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.274683174338730 -1.06171538323346 1.22607649742896
0.334041364927259 0.797798394601111 1.01665091767224
-1.98230969590441 -0.738029221390840 -2.343045138324998E-002
1.91081428115585 1.92624347974204 -1.81020940417605
0.420575299303475 -2.49772512825944 1.50698280285697
0.714613132436868 -0.241697636553315 -1.64575366248876
0.571473692409474 0.358760465164034 -0.271448553293144
-0.585413488041004 -9.494440024603545E-002 1.37078565114160
-1.37999344963663 1.21486671284425 -0.565883763531319
-0.478632932436086 -0.609850401897368 -0.465352471586985
-0.244679505685668 0.645135176779560 -0.598985416726524
-0.213166757601265 -0.348993444120323 0.324821382484495
0.659012947721136 0.628440807446573 -6.709426752632755E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
44.2980897089615 27.5319504548847 59.3241115285058
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.23115577360139 -5.82257338414391 -39.5120318645632
**************************************************
Configuration num. 263
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37288332273454 0.366913171447898 7.023375994556212E-002
4.169780394270605E-013 4.35041536636973 6.903592296053643E-002
6.077761261993861E-015 -4.079133591598690E-014 5.29843057863116
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.14277065476410 0.864082364381492 4.62944070853736
4.28971534171349 3.08722786499090 0.656712886206197
1.81934192018114 0.317745280756602 2.02440820867961
4.17795752323848 2.98966671391369 3.39423920475333
3.32301576372835 2.05836688550031 4.66969748344798
1.12041553024300 1.34292868026799 0.658161710861003
2.88593506277569 4.19076142122592 0.675618442714384
0.527710649497794 3.45713750110499 4.52663720581617
3.49740067695943 2.22544509520524 2.01463557000509
1.13029575565536 1.33256633766872 3.28616315116941
2.66098426983631 4.00700643244457 3.55801371214599
0.613846903925063 3.51459491050171 1.99287116134999
3.40433743059183 1.18351701499138 2.13694828078494
==================================================
Total energy (eV)
--------------------------------------------------
-89.8022956692080
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.468648516288760 -1.19421820378164 0.630809845690096
-1.65062213933595 -1.49445501653674 0.266948352374795
1.02449444667672 0.777265445485356 -0.232134473340225
-0.978163710535217 -0.815973896600239 -0.103764497582909
0.655042723148957 -0.496235109702310 -0.119135409689539
0.329371279480158 0.406747698801323 -0.968002307990264
-1.01126070533474 -0.277932081710405 -0.373445091118532
0.970660290181546 0.355480878752839 1.85637110342097
0.394683766498358 2.17156155708179 -0.151841788814676
-0.412616422380104 0.923029483861972 0.982790474823587
0.841189071267997 0.547213802299978 -1.18702353826709
0.265056724146832 0.230225226470600 -0.278780816693585
-0.964234194655376 -1.12096410022088 -0.314585051504916
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.8465833965085 33.2007919822114 128.651558852769
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.5431585000342 -9.07425503002345 -32.8747174686918
**************************************************
Configuration num. 264
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33096982622367 0.432675233484572 0.117424891033664
4.109752043230151E-013 4.30398344111068 8.014366513767691E-002
5.902711164261429E-015 -4.053037622799788E-014 5.30249057938510
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03908950339331 0.851754295178108 4.60815427014633
4.09070712097889 3.03139693482390 0.668032488578863
1.85164954773008 0.253155539361642 1.95179517394111
4.19186200332267 3.11910010559757 3.48919845806934
3.29841812974177 2.02150556684368 4.62119136244353
1.10616879241396 1.41689164229722 0.638174498957268
2.69438351653655 4.06276014369383 0.517293703380847
0.555115311234757 3.52268903847885 4.68012376515103
3.51048667805631 2.34358896229377 2.11204408480693
1.18557868553315 1.41684839769773 3.33443594859725
2.80033220495866 4.14169654118201 3.43680544381681
0.629540451890881 3.54544675669275 2.00852162066392
2.77478304147213 1.63733053334086 1.90615752321977
==================================================
Total energy (eV)
--------------------------------------------------
-89.7825145331522
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.794841817079152 -0.353566379593352 0.353717989872951
1.34543350887796 -0.541550652503745 0.308889562404905
0.410550911059791 2.84185142339102 -0.257771669232113
0.461281080661743 -1.27990140850411 -0.703727518053020
1.07871503869738 1.00149666110986 1.28080318203464
-0.151123453276699 1.887786079149742E-002 -1.03960355225831
0.210090268440207 -0.285902365977971 2.20033681431548
-0.322410893821130 -0.854468765384981 -0.765747904641449
0.767982172384244 1.16594626866890 -1.02481424365086
-1.46355351368798 0.854191875189705 -0.726700850336972
-0.569654278308629 0.246777025899643 9.152638811479923E-002
-1.46079071044865 -1.24588019881462 3.702418056751262E-002
-1.12765328475053 -1.57477292464528 0.248038522389001
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
109.164393426808 57.4624021823368 186.492625901417
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.2140032137879 -25.2853494985426 -37.6977982017267
**************************************************
Configuration num. 265
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30692443498371 0.444241309712717 0.133285130414723
4.040445281413115E-013 4.27987407949877 7.423671542394254E-002
5.783706359240203E-015 -3.743460241642094E-014 5.30140087730942
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.03438768651347 0.913705480116498 4.58399482184175
4.15797875093924 3.04857615260799 0.745472811284359
1.75550561322072 0.368084859116217 1.92445893293382
4.10635471202085 3.11699760689968 3.48982729777109
3.35237207131575 2.14380501773382 4.72626463991849
1.11788511687841 1.35733196855265 0.600621935238241
2.77123009478767 4.12361602893778 0.699356813441652
0.601791366207455 3.46532412554898 4.64581778390715
3.45449299227406 2.36072573176172 2.11100398289674
1.11257758886007 1.46306146768004 3.28646014648416
2.74471454494980 4.30558961917674 3.45758849243732
0.523286409076044 3.54444844654361 1.99511754541839
2.92422242257621 1.24013011025659 2.14680166194041
==================================================
Total energy (eV)
--------------------------------------------------
-89.8186088805810
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.49903933364311 -0.515575437844370 1.30199684988020
-0.551233865981798 0.348357485417248 -0.302812578011457
-1.01923564604936 0.444239188080550 6.673654155850695E-004
0.305624327865798 -0.242347683794036 -0.178788785204777
-1.55381512371287 -1.01324421930140 -0.157738020560341
-0.768043646382685 1.15378969695628 0.548044218175205
-0.802471392913842 0.624758325333751 -1.25311019193152
-5.863259197771924E-002 0.109646592405678 -0.128097504708107
-0.582448557898962 -0.388480449150243 0.334147388774221
-0.440763713695715 0.280309517756681 3.178946514126317E-002
1.33453541298193 -3.08321410662097 0.505723001031223
1.73073643837187 0.873493208266294 4.110622137991820E-002
0.912901872826694 1.39478726881872 -0.746376398613093
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
137.429718306533 131.069497676543 175.304049624488
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.2147855748124 -17.6183105981537 -72.6496351738181
**************************************************
Configuration num. 266
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.591084526418817E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31191244764187 0.437958938362526 0.182959036198386
3.424851072172262E-013 4.24313563152393 8.623523891686796E-002
1.478307092087942E-014 -4.620163281770026E-014 5.34383237109294
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.11494668127323 0.900398001622501 4.83234611213295
4.10663110571711 3.00027455337675 0.835676686114488
1.75431676861132 0.359796386873150 2.18744211204713
4.16987716724521 3.10211322668952 3.61288933029357
3.35049617148438 2.06274384687208 4.94952983303383
1.09828100104943 1.44253585273674 0.727736480111503
2.66193706498345 4.13424668215848 0.801998156770607
0.482200964360129 3.50441335937673 4.75546139720316
3.51069836655960 2.29133986161271 2.27638061884756
1.18023396766164 1.46959920175386 3.45840810403370
2.70299093791100 4.08692594158959 3.67165970064812
0.501898382295364 3.54195757343825 2.14348717977397
2.68978452526903 1.47543488640352 1.94428961457207
==================================================
Total energy (eV)
--------------------------------------------------
-89.9729558348631
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.582881376256723 -0.139548433393612 -0.720650205220331
2.449103611903415E-002 1.03638813338086 0.616552404440508
-0.895378258557312 0.305384268302760 -0.606023299536256
-0.663095291965754 -1.12277191813921 1.39360756925465
-0.611005455526142 -0.223467501149977 -1.22059644628202
-0.206999413850180 0.358571294159044 -0.171424772684588
1.13423965882663 -2.25365611690366 1.12820058255127
0.300110204802810 -0.314901446864379 0.444481875073522
-0.352423895282482 5.146322468843191E-002 -0.730036813559135
-0.232649388344638 0.162459384686284 0.851117994626421
-0.125909882045188 0.189850948383961 -0.718620621330916
1.40634361456395 1.22609755074888 -0.899947100996640
0.762453907228602 0.700767282403722 0.642918865753784
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
180.370211312229 162.995557467283 103.550638188232
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.5044163912964 -14.1138327580259 -84.1141776777704
**************************************************
Configuration num. 267
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34116238368818 0.330428710285515 2.277894146025358E-002
2.489418925234633E-013 4.33539693507064 7.734190640937881E-002
2.932979531191243E-014 -5.791623294997137E-014 5.42746762378047
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.18265063135263 0.763689145984154 4.97335550104332
4.21603530107240 3.07704213057905 0.855303507450712
1.67776522395195 0.566316926958662 2.29774693614812
4.15601785904710 3.00953669649983 3.67407984856946
3.36722211758252 2.09408665279692 4.99829327914911
1.22243583571245 1.48927947098256 0.889410321156168
2.94986937414822 4.24621375610470 0.869802844643493
0.645798113425332 3.51103696892699 4.95647149889566
3.62765413773693 2.26299311459513 2.24465966277385
1.11146840925134 1.44063203696462 3.67961528545778
2.78416208386448 4.24814859378554 3.72370633458003
0.755691874306118 3.57176621000730 2.26699507989197
2.95019430920350 1.27199768382570 2.01379375648614
==================================================
Total energy (eV)
--------------------------------------------------
-90.2168234283677
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.645468444409828 1.01357632856638 0.469481461515001
0.629179420091409 -0.199907118410185 0.147676985767438
-0.107554812220313 -0.699861403659483 0.441777275377823
0.634317532767995 0.861911594766653 0.772107626135089
-0.314450113574041 7.299304766651643E-002 -0.534384136505243
-0.559451738097746 -0.479823388857054 -1.20849139823857
-0.859635518997546 -0.551444885544682 -0.199562319520135
0.118223286400098 0.235738391158964 -0.166568810027817
-0.513296405690953 0.714820810125569 0.100253047519968
0.669405110454215 -0.138595185076896 0.106263840439036
1.20068331606707 -1.16393626691366 -0.565980218984137
-1.23610109998571 -0.296472996347025 8.404608216905818E-002
1.03132369755848 0.616698681169182 0.557654043582022
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.87256864831752 -28.0329144069013 -20.7583480953467
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.4520602287486 -20.3586505024278 -41.4889260108859
**************************************************
Configuration num. 268
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26430396413831 0.342692465596388 0.108335667666735
1.381578978707166E-013 4.35908334516659 4.246574563447917E-003
1.456188950398808E-014 -4.299221829418781E-014 5.42563200429213
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.93637733805689 0.797408850837330 5.24115140817422
3.98359530624931 3.04578673984364 1.25423101900681
1.61721640692391 0.228932620057172 2.48869336347783
3.97229777991794 2.98781246988186 4.05940707831249
3.05992591027045 1.97944888380706 5.34241638011946
0.985443335176665 1.39276993925573 1.11327866490454
2.60168331109642 4.15579247997970 1.10010458666763
0.556782064547653 3.38424604595663 5.29288636095413
3.26535097153511 2.37327510165248 2.65902816744417
0.996725327418668 1.41624723050916 3.92474113223393
2.70909246651687 4.18312854418082 4.05952881236507
0.541095412687730 3.41787002933373 2.43442237052485
2.70252393329406 1.45056418335546 2.64606806028298
==================================================
Total energy (eV)
--------------------------------------------------
-89.7663391071678
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.799113212416326 -0.684509505814851 0.333447673623265
-0.546985559529042 -2.11038986922523 -1.98778944192418
1.50846916799590 3.35621741136997 -0.195261252137509
0.417072783308843 -0.737870057376447 1.82390629971924
2.59196250368213 2.63433442800014 -0.379355805248222
-1.03331517130443 -1.10839314188426 1.04525316990370
0.910591311344791 -0.786499680345198 0.688235212472621
-0.935481826249906 0.894240260606365 -1.67272486147767
-0.807531799179879 -0.724955476093147 -0.653562269716882
-0.570696960895054 -1.25704226898973 -0.300365578303105
-0.635630722220368 -0.214367203405162 -0.735302927332640
0.268024343913526 1.29965003876254 2.22481310803116
-0.351085210160295 -0.583112223873817 -0.185987831365923
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.4061231832576 61.0998419825562 47.0522761122975
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
66.0847731447794 34.1291504798080 -54.8725216908101
**************************************************
Configuration num. 269
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23983006619594 0.371613926856845 -0.130161620878045
1.330561392329206E-013 4.36528243812830 -6.895126639520394E-002
1.424549195978705E-014 -4.026150652130096E-014 5.50057590342013
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88926738707252 0.798541445711131 5.11016820083686
3.98211159978703 3.09306676258251 0.853999275508991
1.73628846555738 0.312136037385331 2.34549208277072
3.92225049276649 3.01336329347823 3.76924334446989
3.16287592570273 2.01498329157312 5.05461578504931
1.03961122140657 1.42873641622614 1.00128192626678
2.59327779711119 4.22802822069119 0.712064427108735
0.391291282664516 3.57133526685751 5.05302268642016
3.18531224274515 2.49077622313584 2.22328164211949
0.986975505978940 1.49644787633319 3.83449365572227
2.55375436448183 4.11639675697247 3.74648998087393
0.465113618469050 3.66480807698597 2.29169356470898
2.80213509090061 1.45261664459474 2.37553589950608
==================================================
Total energy (eV)
--------------------------------------------------
-90.0137187928781
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.202411816845520 0.585484148914963 -0.748828215971777
0.661943362936236 -0.102858055338303 -1.46897488763494
-0.936802093840956 0.642908454300050 -0.417377862894971
-0.345913830965011 -0.428223421795809 -1.40254772416254
-0.106445769676227 0.852703862330366 -7.237791628273932E-002
-1.02772214805279 1.00468340693960 -0.202260961049241
0.683837992100719 -1.52766512786110 2.04786993242685
1.00747507780938 -9.704839246948760E-003 1.91470624828250
0.600612514541543 -0.274155483573044 1.32761231560041
5.897815561107668E-002 -0.773204975282565 -1.07454009682649
-0.657470433230642 0.733551013447069 0.148287999315286
4.145181129532554E-002 -0.523688848874908 0.193901633425882
0.229152530305064 -0.197557989622031 -0.239978115279296
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.9351309670135 -24.5730736882416 -57.3734083450737
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.6374908469828 38.8425145241911 33.7033421270375
**************************************************
Configuration num. 270
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.24073044886217 0.361583755894407 -0.137696401333840
1.325629604880078E-013 4.35903424236096 -9.045046306266989E-002
1.364683957136469E-014 -4.057916710486808E-014 5.50396272099907
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.89591249936940 0.773181384231096 5.11442827043732
3.99444258733547 3.01474941491195 0.823377324733646
1.73033381536946 0.306361356611399 2.36113480089600
3.94119541199560 3.00393922109742 3.69857360681283
3.07136774410958 2.12750260570258 5.13822695616192
0.967014699827501 1.42398616604864 1.04826147366083
2.61433538204356 4.17174808478670 0.859701311335729
0.446399466956671 3.56962612698152 5.13348947604142
3.12662030159148 2.44455492238315 2.28474862140472
0.975714793668684 1.51329636820583 3.79948908222112
2.53802965540231 4.13445367445273 3.77873009758827
0.480502783704426 3.69263380194816 2.38171292366810
3.10595197642037 1.23921910188835 2.52705705581858
==================================================
Total energy (eV)
--------------------------------------------------
-89.9101472380603
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.497645468600274 0.337826146967810 1.21720422573020
-0.388058023422789 0.984480342303261 0.936156357024528
0.765462016405530 2.46834581637630 6.584725894569593E-002
8.518615075993355E-002 1.56473952361057 0.555146546563699
0.293080535523364 -1.08303683453632 -1.29111930187809
0.804484191412271 -0.391587391257334 -0.577564568822859
-0.443013756015346 0.809987116354958 -1.22670906310595
-0.306953982940507 -0.713367639204120 6.152289277607868E-002
1.37770218399596 -0.381513122609156 0.271314850635839
0.465391392031578 -1.26539310807336 0.219912495756229
0.333970503175219 0.174036149039528 0.583197601811762
-1.62935338099701 -2.40324933711020 -0.196967926422960
-0.860287633170889 -0.104920045909994 -0.611731565899981
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.05805191173794 -57.4283377223595 -105.988866359638
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-44.8346818919393 62.8414019121041 37.3568419480596
**************************************************
Configuration num. 271
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.341721950063634E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20841901645905 0.303277372478101 -2.376943082083247E-002
-1.790873256965060E-013 4.41455062477236 6.650972248206881E-002
-1.850755877234638E-014 -1.358097389828827E-014 5.49615378204277
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.79288550141407 0.639950399980425 5.34542277467873
3.95834740542119 2.92868501150514 1.26144076508872
1.54011904677596 0.306708802798167 2.59206406172264
3.77616303939862 2.87651396050918 4.10718245774322
2.97205547136547 1.94772618482164 5.48436299069833
0.886991994894799 1.36141790603944 1.31306854143856
2.42370180720204 4.03346945344744 1.21516258477439
0.400985575938029 3.33295562357296 5.38226297719259
3.09548597459720 2.37069955959108 2.57224274055841
0.876440597976160 1.24594391798733 4.03233922606226
2.44652361998470 4.02201068553641 4.15368534214572
0.390958022855976 3.52241457083997 2.71508163767656
2.99119529601763 1.24037341923385 2.50942852590188
==================================================
Total energy (eV)
--------------------------------------------------
-89.8863250324252
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15258639926964 -0.653903744348844 1.18121209044791
-1.59386109853561 1.15065779340938 -0.997518934955732
1.22016393663712 -0.281932118283379 0.530590720634502
-9.363020478326753E-002 0.209445636308885 -0.229704966391763
0.219864953855347 -0.699307937210701 -1.69320208860570
0.455075703317711 -1.40744436362802 -0.752446616563039
6.317040008800007E-002 1.27475496078334 -0.986660355429567
8.303067022098258E-002 1.11946396115346 0.988517234224936
-0.635082851914804 -2.19570487717830 2.19878705890045
-1.02567087479733 0.909276764737603 -0.155864452735126
0.370046539366417 0.713503246880521 4.542695448957978E-002
0.817642089459344 0.599119109796874 -0.507024971217039
-1.02913899196010 -0.700415615796864 0.368811671675700
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.7413592603525 -34.5039746291022 -91.0317178719625
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.6578726161025 -28.3250688729157 4.64978949769914
**************************************************
Configuration num. 272
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20633921828593 0.303389143603315 -2.917575541873480E-002
-1.792847615241464E-013 4.42576784773198 6.684479809473239E-002
-1.856622791374468E-014 -1.398710797945313E-014 5.50164820997325
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83063763932542 0.637652601454861 5.35630078446185
4.01796568748637 2.93811441721667 1.29135297954596
1.54769921747016 0.223650710394357 2.63406543559125
3.70051108437228 2.82508287057130 4.11780395518855
2.96097989538144 1.82720799958439 5.35121700088027
0.926504702428232 1.28837226223233 1.23346705889142
2.36831687434713 4.07273707427442 1.14180214226729
0.369662379817639 3.36157023984240 5.42793460591815
3.07959314217105 2.25956664209552 2.67848584171860
0.816838194237443 1.28093189847050 4.10868080143434
2.42082134848577 4.01649444994919 4.11579332264517
0.439595232677738 3.45012372473157 2.81814499153263
2.60491915926475 1.31046020316303 2.76739902032560
==================================================
Total energy (eV)
--------------------------------------------------
-89.4887368022551
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37932453921313 -0.298761060884500 -0.690038886909850
-1.79688458025743 -0.658080416210607 -2.568101008829254E-002
-0.907849919567055 -0.291104941799499 -0.393308693060057
1.82843329008153 0.440144337639918 1.97178352242768
1.13452297876730 1.68808678002311 0.181121665610744
-1.68629145411591 0.668363327577326 1.10055151978676
2.39026943401818 -1.82106860246993 2.25648281080565
-0.866755232467427 7.376318167225400E-002 0.180517183245100
1.12745611395507 1.31801941617278 -1.94776473315309
0.245414189435195 -0.708119256326814 -0.840504155218414
0.593849467926934 0.418061792251640 0.817117290026186
-0.912268937548726 -0.217141001514930 -2.19722150947124
0.235926883170562 -0.646314905033420 -0.420190134427495
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
110.759380095669 3.94611974365790 -85.7815379059528
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.9222858250341 -7.38595615578455 29.3403368710451
**************************************************
Configuration num. 273
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23005170163210 0.331184707974513 -3.399302561616431E-002
-1.742798945122060E-013 4.41934541150681 4.034527851540375E-002
-1.863863182652559E-014 -1.319258911090431E-014 5.49323850543433
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65890505552824 0.459931788748894 5.35239379082807
3.83867415449226 2.90798939752684 1.27544595653792
1.54099941246466 0.263277419700327 2.67133972716677
3.89977344642302 2.85424159006532 4.15054987396197
3.14111238731008 2.01281588617967 5.44735702672144
0.857128081269964 1.24314156669185 1.29873534114848
2.41363580266870 4.01126065454263 1.29096721271337
0.461220415858991 3.45470446291076 5.37157278985238
3.13002587991256 2.26976690032859 2.70839422404962
0.886635561141621 1.24316899680510 4.08243750681448
2.55515521075186 4.03880654287622 4.21293385982482
0.351214619049761 3.53937159359287 2.76006726627892
2.78624679148266 1.28087182344437 2.72974740671209
==================================================
Total energy (eV)
--------------------------------------------------
-89.9134131911155
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.757133732491433 -1.15411205140162 2.59078165702851
0.272788531475721 0.506738940432145 -0.571733349745687
0.151238028445283 -0.534783780232971 -0.645445445364626
-0.729133547972805 1.26653910558268 -0.625150241095575
-1.42982554329577 -1.19115661179800 -5.814383844909649E-004
0.188855125663312 0.601891021422050 -0.273205478564034
1.05005548594256 0.403922344219212 -1.17595904552749
-0.162449088383475 4.149735825024526E-003 2.10394879914148
0.842845883970493 0.828452877084227 0.301799354085980
-0.173356499053832 0.730327207745902 -0.318105385897974
-0.775750245802638 0.857519497953926 -0.671366697624826
0.354663235369244 -0.927397099893770 -0.617049455039464
-0.342637249350778 -1.45838107441709 -9.140850710743209E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
48.4630170719128 -74.0107255114599 -65.9475076647136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.39169595489400 -5.99856630023898 23.5756760130685
**************************************************
Configuration num. 274
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.23733184742579 0.320405934559678 -1.333046037208623E-002
-1.761298221735804E-013 4.36842988751580 4.225844715296434E-002
-1.851285341289878E-014 -1.483044651608948E-014 5.47393746076067
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.63575487586329 0.376257231526451 5.40248109490446
3.81529387432717 2.74588170727055 1.26233364483389
1.60496940753761 0.205340430264300 2.67989476959476
3.89767163686205 2.82794602186084 4.18395462393322
2.98654180815020 1.93599387815542 5.44494614687222
0.920459730793154 1.21218144437128 1.29128091146835
2.55251556767955 3.98256540259222 1.27589253623798
0.414668548206747 3.37396549713922 5.378339543825746E-002
3.10459719418244 2.18987589505615 2.75846007556902
0.831473350403442 1.16182856378935 4.09459793345943
2.51823615489886 3.92292232687968 4.16678602212211
0.544730887072891 3.30301364942571 2.77269250029273
2.87089283191286 1.21524987975797 2.84398516546524
==================================================
Total energy (eV)
--------------------------------------------------
-90.1205954602360
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.14409244989940 -5.763525281105668E-002 0.711775658228974
0.436239728874614 0.525443896226003 1.10562353771566
-0.679949380054091 -0.754775310169449 -0.434285695364282
-0.214014652311244 -4.130071578211138E-002 -1.02733539636408
0.751847317403759 -0.664120480329691 -5.512816709831997E-002
-1.08133947553554 -0.166765383567037 0.172594101799880
-0.201767318901757 0.288630327858018 -0.139508381730342
0.154327151618529 -0.438518835387382 -0.832258432265871
1.45980881233092 2.10886378757596 -0.790719935654077
7.221023430737013E-002 3.805356307043906E-002 0.569183890081160
-4.477836805078451E-002 1.23691197466560 1.04235832518656
-1.31074731812831 7.927350009262996E-002 -0.211745885941248
-0.474272906229588 -2.17931857223526 -0.103539093182606
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.42333849686047 5.39162407268962 -27.7711993141179
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.9247420829490 -3.86249544936440 3.90727395219362
**************************************************
Configuration num. 275
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27894570645409 0.238485724370758 9.741649055896515E-002
-2.012774761286094E-013 4.27177618583804 7.297620742513422E-003
-1.464754992723155E-014 -1.689862051412435E-014 5.39655553272533
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65022214272404 0.318694062017229 0.101131320044860
3.92409572245827 2.56871827195232 1.33417033252615
1.53520190068259 4.27164601523357 2.77683618167107
3.83201399739324 2.59997631309466 4.13394671646486
3.06605056707906 1.58777562733527 5.43920908939251
0.819073740964269 1.04985321136570 1.42069261574822
2.38378427637045 3.63353136843691 1.23818398211309
0.377148681926618 3.15512774035555 5.31516508787357
3.03080427795118 2.03925177933723 2.77455828930784
0.846770297994620 1.00915229259288 4.10790388360702
2.47900612080256 3.66575381145562 4.15391341554893
0.341665702369936 3.21390580011851 2.61706959945547
2.83858308656295 0.985230016470569 2.69493603188891
==================================================
Total energy (eV)
--------------------------------------------------
-89.8585549099339
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.39624050214992 0.340488496722944 -2.44384200226272
-2.30085324108877 -0.465975543326507 5.129680074460427E-002
1.69038976972240 1.47415965169519 0.113847518937557
-0.169762861213689 -1.13951626171780 0.996977183941058
-0.224400672858106 0.360185750898702 0.468412516635936
-8.844932546923330E-002 0.378595193175160 -0.926528475143410
1.35372329816110 -0.154514567190507 1.03935720254841
-0.337209117124662 0.118333430716106 0.976802318581063
0.934845867478358 -0.654804714275445 -1.49006158679546
-0.321723087027164 0.675477772102602 -0.774012761573982
-0.767136664072462 1.33982001547626 1.21290548190259
-0.614210059244751 -0.852511808771032 0.797366489460855
-0.542177960992761 -1.39678927228917 -1.641844715269450E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
53.6259128783135 144.189780734728 78.0333153401088
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.0627156558805 14.8619717884672 -35.9762611010514
**************************************************
Configuration num. 276
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.053614965919700E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29632314757665 0.296325316347046 9.433593329883611E-002
-2.788285429391231E-013 4.28151419471662 3.363974845117799E-003
-9.834336278928755E-015 -2.223194288017687E-014 5.37931696411559
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73927582937334 0.395863006904632 5.33290786844082
3.80754008239131 2.64321717169923 1.44233060936161
1.52486386008545 0.182804955286961 2.63921166263112
3.80753400958032 2.52591740229118 4.16698712256929
2.97223230206149 1.64117643637698 5.44041919075749
0.839202753030682 1.03778935705105 1.29790962025611
2.39449103610315 3.69437330065975 1.23234231283887
0.236891997483498 3.11025857458907 5.34457435650826
3.19072455777066 1.83733887695357 2.73464751059197
0.922106532729877 1.11417625926341 3.98614283054324
2.45379784633568 3.64866388200810 4.15599770035900
0.316905570372252 3.18198541548953 2.64389951918699
3.03675592154613 0.297070336497618 2.72474239809263
==================================================
Total energy (eV)
--------------------------------------------------
-90.0936075764953
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.908986406873451 -0.813077023918792 0.737836362509188
0.484637467938594 -0.109399119828482 -2.53234857812937
-0.899355417148384 -1.80314610233954 -0.337257919371077
-8.874667116586231E-002 0.876914305911797 -8.432206457836361E-002
0.706366739615010 -0.715252741831932 -0.356642431807769
-7.830203173326278E-002 0.673800089339456 -9.232825362319954E-003
-3.064712627417195E-002 -0.268828684420663 0.379769659844461
0.615826421940907 0.200909711130835 0.295066724990622
-1.57675048251696 -0.642762061612394 0.914203307953870
-0.329328721588223 -0.585402566968853 0.182611167146964
-1.18391942176678 0.829800142596497 1.820930977391669E-002
1.17792302914670 1.70115874715628 0.710101785988018
0.283612410219142 0.664796756671046 8.520198642754694E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.7722040465511 23.9890424893169 64.2626493542214
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.8639261204293 3.79129449473888 -49.4922083892542
**************************************************
Configuration num. 277
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41419172160317 0.312883343240867 -7.549945341115752E-002
-2.778724594735609E-013 4.31511458185373 0.107508571460179
-9.290792701384918E-015 -2.179935964718207E-014 5.46227896413397
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.67641626408105 0.448099055068906 1.893886644849634E-002
3.87298423083531 2.61431048763709 1.24220643966528
1.36874897486447 4.39542722708255 2.88723486637842
3.79542005612911 2.60336041578061 4.15976048919767
2.94757713450388 1.62556575600773 5.978152763214644E-002
0.637627234305351 0.983472655730043 1.27970989896456
2.40412153770603 3.77440424430489 1.32443266031204
0.142547186717529 3.08503702634142 5.49649384801485
3.17895711702387 1.93296544995064 2.72247040296174
0.667871103319360 1.09058333538493 4.12818440466174
2.35356981739954 3.79341075579214 4.25528238267442
0.235158817613386 3.17506722899153 2.78167345162002
2.45379816871333 1.24691577556930 2.54616309398403
==================================================
Total energy (eV)
--------------------------------------------------
-90.1793960396740
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.553585821858495 -0.633235797338941 -0.404641071209385
-1.32488143430891 0.303596014612840 2.11383213156509
-0.732820055729259 -1.17368093803287 -0.737711448890040
-0.339630221433547 0.445178364074886 -0.709400870637893
-0.236950456107956 0.852732661388024 -1.36318370597216
0.330437594435451 0.442731310034084 0.315921328019855
9.566031960097426E-002 -0.343142492443942 0.426674983830573
0.545392350389366 0.889792849067820 -0.189505957142153
1.19783368130155 1.31519330551973 -0.422545306530858
1.00804916661963 -1.07896414813626 1.10834499841564
0.264806884771938 -0.147577350859018 -0.500990174600820
-5.504756102267198E-002 0.337033720472122 0.216819046999366
-1.29122758615510 -1.18677324102430 0.147680050243486
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-59.7803103918307 -21.9312682515758 -58.6617594955380
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
53.1841625637426 -37.1265718325480 38.9651460791893
**************************************************
Configuration num. 278
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36862316528725 0.324175880523451 -5.858034003595115E-002
-2.788351149691199E-013 4.33067591129946 9.423914389338596E-002
-9.609943282726326E-015 -2.194271519110810E-014 5.47811892993569
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69647748208226 0.356516364365318 4.539059480142878E-002
3.72392547273631 2.66578787279999 1.31242265506236
1.28913338284005 4.40771997994145 2.88621176793216
3.77042890203885 2.61181881553958 4.15963262934734
2.91427615559271 1.70379263760838 5.41556254940653
0.714029341135039 1.09697009214164 1.22450047251818
2.38838617990227 3.79946872016781 1.40187912478418
0.160842843627568 3.14455480144842 5.51275722070626
3.18802152898151 1.75067118572030 2.67506843309265
0.633505137882001 0.950386191918206 4.23784634811402
2.38578251095312 3.76968902424702 4.09655809375205
0.167418120303992 3.17666313211177 2.81427902559134
2.08386937788970 1.21675808011136 2.56791268404731
==================================================
Total energy (eV)
--------------------------------------------------
-90.0342348985014
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.523744151073774 0.948413069719175 -2.09493767957246
1.02698574132328 -0.912755757837295 -0.492105501599323
-1.64003994062304 -2.20908593672190 0.469041250617218
-0.286061539566442 -0.594574755378241 -0.746614950745647
-0.777257338450091 -0.360185728372704 0.729580183242688
-0.385884763206320 -0.705650341794139 1.10176419453630
-0.190896724873901 -0.385965173738497 -0.215778384219923
-0.451580427729032 -6.968619148919745E-002 0.495978714747965
0.616416677719930 1.14283860376627 0.328322589549355
0.862892707464036 0.349914970030752 -0.623103252141454
-0.313130099492150 0.284617513466663 1.44170074021779
0.559584528762164 9.290678359005722E-002 -0.463434047835693
1.53459586105004 2.44800177469574 7.077502705537762E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.1931172948107 -93.4506416553139 -129.286730079813
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.43948854305444 -56.3003172344575 9.65733240925345
**************************************************
Configuration num. 279
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33599130350024 0.317929355645450 -4.654876485097859E-002
-2.831840259662182E-013 4.34162039437290 8.567552905153583E-002
-9.338004992148111E-015 -2.311877150109383E-014 5.48852356747160
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66532882881664 0.458739369863556 2.475635325969681E-002
3.71737723415257 2.57331231758432 1.36806107468355
1.34518298398589 4.40989967577695 2.87019686991906
3.71354841369413 2.64116298425350 4.21814642640005
2.74679150798121 1.74723619611674 5.45369519098320
0.658128511865452 0.980573710824608 1.29171240375590
2.30283216689094 3.79019610177297 1.37335215088570
0.112183896416369 3.03245104876098 9.931227533584473E-002
3.21118384430512 1.85752938957558 2.75073033715918
0.633723486450322 0.961418738129313 4.14238243666649
2.31187488431544 3.75873303624805 4.22361761582029
0.147929594208413 3.23451184578475 2.77114987217754
2.25844715238974 1.39942436072871 2.50254346978884
==================================================
Total energy (eV)
--------------------------------------------------
-89.9912586972137
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.471088545934473 -1.38305635623710 -1.00331621341791
1.15409154569269 2.09864461817538 -1.82921713584597
-0.738503590940289 -0.930444831587991 -0.830167977969494
0.191645773430760 3.165819491612785E-002 -0.700857779446289
1.00827999123532 -0.782741318473843 0.655806739152388
-1.21678846979029 0.747015996782256 3.560547441906296E-002
0.869359964178426 -0.576051369563634 0.249840941526203
0.286282766319708 0.816065247247963 -0.502157758093627
-1.05404317552122 -0.478609220989488 0.632784571421845
0.171082815893778 0.687703735490954 1.80691036881544
0.197936380671302 0.676947303111430 -0.242547355829314
0.812587043249589 -2.984873133013451E-002 0.881800028550084
-1.15174631749937 -0.878047145775288 0.849815476983265
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
42.6462916585417 -23.9821063158676 -85.9042525605558
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
55.9524288400708 -40.1423690611374 6.64296821495105
**************************************************
Configuration num. 280
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30407767579011 0.327087083823406 -3.284206309428779E-002
-2.860708142694715E-013 4.37042623651260 7.145854813682985E-002
-9.390666712707318E-015 -2.467876519005774E-014 5.50726519201292
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.72278533700000 0.440416100138278 5.264304580683763E-002
3.70759712854010 2.62658367002898 1.33701504780580
1.37338498028855 4.39137801212963 2.80466852250366
3.72845907931900 2.74701041249299 4.25798429397590
2.96098813210904 1.66399567872314 0.120219757032687
0.820611516620182 1.08180948799545 1.42738620076741
2.32219021478906 3.83980825950536 1.34421645945480
0.211831169453718 3.14539445553637 0.114498430274432
2.93891447054877 2.04160507916508 2.82714357231738
0.723951267076156 0.993981466438414 4.25410591739292
2.42763284125532 3.84308278647967 4.26945826938710
0.243379678211873 3.21779570890645 2.83891095284034
2.56435085736937 1.10778182490936 2.66379618051516
==================================================
Total energy (eV)
--------------------------------------------------
-90.0075263279873
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.626446499749314 8.942518657241220E-002 -1.48009988975368
0.887141508721747 0.798901377602905 1.24324788117106
7.797291898678851E-002 0.308538452721124 1.02801083960518
1.15961883468757 -1.26992947668877 -0.575125130120142
-0.653498102617004 0.229367146969999 -0.992774888414731
-2.12551361860881 0.752405855355422 -0.334329758946692
1.57120736723320 -1.68315519722080 0.286415513806468
-0.267041128861203 -0.177916421703472 -9.805554676230352E-002
2.25748973606271 2.08366871353866 -0.359360895099528
-0.459005273377970 0.937351346869251 -0.339843723448170
-0.687038216362068 0.475322263923464 1.04011497620202
-0.659614843690413 -0.648211149432417 4.105709962051297E-002
-0.459408272802277 -1.87872171227074 0.530292294393565
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-4.89611999797912 -1.10383752535421 -108.898740306366
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.9432432426432 -23.5933090942100 20.2975276299378
**************************************************
Configuration num. 281
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.047997371781802E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27745286962088 0.357255810415606 -0.103335975946922
-2.751190321034814E-013 4.34792937521739 -2.826549179743282E-002
-8.271996235403125E-015 -2.906812298129849E-014 5.42110314355826
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.57524706474229 0.239770338718650 0.272250750086183
3.65953972308473 2.47037737741913 1.38268693567640
1.29701108572399 4.15033833217218 2.97500135004868
3.59389896472720 2.45802888666823 4.23934417854889
2.71248088535054 1.60166888250027 5.027668269882497E-002
0.595613966590609 0.890437031877140 1.57654565812017
2.32582819603874 3.60997288865189 1.36851267217551
8.188441446101691E-002 2.93295924526750 0.205076271964348
2.74824864173923 1.82016998912882 2.76762699724495
0.598297483012043 0.772286938891304 4.36999599748275
2.33601185488101 3.72615096009292 4.30932159090194
0.189803720836988 2.88916118791290 2.95701748275367
2.52988943737162 0.789481060312304 2.78246878847224
==================================================
Total energy (eV)
--------------------------------------------------
-90.0415923462119
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.163089344731539 0.352223618224545 -1.43312248754665
-0.975376234231428 2.563146114311891E-002 0.674774457372448
-1.06481770382408 -0.273078902606652 0.361588189833347
6.392907932862174E-002 -4.822773071197328E-002 -0.628057046380354
2.284156185837181E-003 -1.21710905051832 1.50521193597310
0.411489651734734 -1.51573861798662 -0.628149410626252
-0.805404294072874 1.00406453564491 0.781846165334677
1.38981399697283 0.204246000153065 -0.160141740965210
2.21493312452348 1.93514891153070 0.827106279051626
-1.26784656542937 0.621748236448816 -0.928302284304190
-4.034026601625395E-002 -1.10346647100034 -1.879951991725325E-002
-7.968903242054824E-002 0.868510919809382 -0.355240726161415
2.390615015120574E-002 -0.887682707613126 -6.893716177847473E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.6171993446737 42.4744702154823 21.8330682796461
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.5975514486603 -2.21519851338249 29.8569397491159
**************************************************
Configuration num. 282
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.19821525583265 0.236201756229063 -5.900077568201675E-002
-2.777439888283593E-013 4.35674761619450 -4.059265639906640E-002
-9.232676034262160E-015 -2.572630830375143E-014 5.46069125134930
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50010813669917 0.209323907398509 0.143490791127763
3.53713659008944 2.41650606973165 1.39258398558309
1.25403430240112 4.29975637270756 2.85287228629567
3.47916572104798 2.32848746333989 4.18534418749687
2.67491331216964 1.40611144562211 7.279820018080410E-002
0.586417026865463 0.810225295495618 1.51545054975806
2.29242712430475 3.61444330898625 1.25336654387021
0.141599062211516 2.93818976247037 0.103310209525181
2.72329221812108 1.80769551235508 2.88490868464796
0.481293766380838 0.845375682371739 4.19671355891558
2.20837280971594 3.64957665836714 4.23216344112371
7.701541644718053E-002 3.04622819334829 2.80507780228958
2.73600410818538 0.243448789727873 2.42710752190253
==================================================
Total energy (eV)
--------------------------------------------------
-89.8022180496359
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.740465293334033 -1.53993306152235 -1.48338530737979
-4.235588150889872E-002 -0.216065138000440 0.417772460438455
-0.218455650799354 -0.626189728090767 0.737257795747706
0.927850844179626 2.41350621030737 2.09821404089478
0.886475781638631 1.94146382353896 0.508207876092950
-0.436662596348640 0.733264430964207 -0.440783724351142
-0.968566556514484 -0.854452326930618 -7.601460958005458E-002
-0.400074800466226 -0.820169584612654 -0.306307162863729
-1.81538977252362 -1.77597749992043 -3.63798952808427
1.69739976083653 -0.753343765667619 0.623076915165418
-0.662800567612815 0.256563586763365 0.497655664508622
2.11836699749820 0.902031719181287 0.102766615227268
-0.344284626742001 0.359563569388094 0.950572725568483
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.4659007492895 -25.2461682670959 -20.8088393680189
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.6242369154566 75.6015100134082 33.7416589289944
**************************************************
Configuration num. 283
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.13635231711950 0.198374901432788 -8.793488476022535E-002
-2.709178907743807E-013 4.37358048771145 9.036854370497820E-002
-9.695090135042570E-015 -1.970522673456167E-014 5.42083942909972
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49330988078790 0.131351646791812 0.152152822817913
3.58531971581561 2.37162735147032 1.45431376078347
1.32002065414361 4.42168942135699 2.98493993373776
3.55552733461559 2.47514445247238 4.31615592573380
2.80475776255014 1.45123570201035 0.185912919471809
0.753784657353781 1.00606357485979 1.55430281162442
2.15533490683486 3.60870383778217 1.45117290780124
0.238328617102821 3.09173185751487 0.198592197489936
2.86585480055511 1.88325542184702 2.91543073920755
0.735995217069708 0.951904045598127 4.35209257784470
2.29093043854142 3.61878926472685 4.35706797767144
0.305370433572867 3.13575638030267 3.01580260877749
2.75391402747828 0.314414246423821 3.07303651461414
==================================================
Total energy (eV)
--------------------------------------------------
-89.6423054541178
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.03934458527017 -0.229963439878248 0.553977083744408
-0.588117064870389 1.72418047569653 1.13119210972230
1.486386739396969E-002 -0.574854415437270 -0.630539922396210
0.580109739458567 -0.505113142671796 -1.45329174700094
0.400581821809691 0.765351209387299 -0.201630910099148
-0.643318183787938 -0.363988598137715 0.438390296551032
2.34012149308248 -0.619883781495953 1.04245034357770
-0.649834519352320 -0.166994604426196 1.68664550606662
-0.791493981823154 -2.03534480218368 -0.766626805538995
-0.936788891653606 0.372358255038504 -2.17109471211981
-0.914029334204120 0.578294919729601 1.79513858602173
-0.931908833131872 0.117905352283834 -0.653087710141579
1.08339561697576 0.894444398910751 -0.768639035694122
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
173.540525523207 -17.2608196148239 70.4914834712909
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.1465807581361 -49.8672125396210 88.5357095526632
**************************************************
Configuration num. 284
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.12312906471419 0.215741181053138 -8.953987484066243E-002
-2.697598693338971E-013 4.38382686523429 7.269629044015219E-002
-9.644695374177690E-015 -1.891955532066600E-014 5.41418446012288
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.50857334520642 4.46262536332630 0.286503050096081
3.60047293815259 2.43777022873509 1.47684975777391
1.49338269085948 4.41913747793464 2.98324309680003
3.57064714457726 2.54077225372552 4.22093614623935
2.80608135680376 1.53495820657978 0.154278176348698
0.746906686440960 0.925091365961756 1.55639047863777
2.30050577314636 3.64084529140807 1.50085122875625
0.189924014863663 3.09503033331917 0.294807904416529
2.76515005645588 1.86694276899478 2.85071296109503
0.701634339422053 0.925119073288711 4.26638717787669
2.17048150012205 3.61140997867524 4.38766480939242
0.347057741260334 3.13550705692563 3.00813061465075
2.85154148993074 0.486235550117623 2.61794406194787
==================================================
Total energy (eV)
--------------------------------------------------
-89.8624260869278
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.751522863768130 1.98776248548313 -1.13716479436424
-8.565878412167273E-002 -0.266054167382857 -0.263147449370531
-3.06249819491404 -0.558796946938295 0.753610762985649
0.398330878005967 -1.62360761766527 1.18621532064719
-0.118223449030641 -0.223540134018330 0.178295461532595
-0.402305119751265 -1.389804047654237E-002 0.706618210676509
-1.824851166693687E-004 -0.321820289247213 -0.407955716073902
1.03508103506492 0.694320738600082 -0.729794367032851
0.723128301716552 0.381842279600195 0.579039672204660
2.267374305717860E-003 0.193055136222625 -0.176232741296140
2.24558369824173 9.811626255523774E-002 -0.308067807098781
-1.43090978427879 -0.345916537807769 -0.987718549252432
1.45015993494305 -3.075717433876446E-002 0.601540136506511
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
121.471412518235 -26.4822121153760 26.8335235392898
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-46.1051823871531 -25.9788617439616 39.0991253946906
**************************************************
Configuration num. 285
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10064952560185 0.218638400147625 -5.188698846653216E-002
-2.714288950615785E-013 4.41615869703819 2.165184411009335E-002
-9.700713088525971E-015 -2.588360819433158E-014 5.41367672795029
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58153419210953 0.246396768062720 0.313943044541015
3.66475674420894 2.45711323596419 1.46086350139691
1.45383875055976 4.36549670929888 2.98109804721521
3.65424140363176 2.51755417228254 4.24825640731368
2.74156679831635 1.49437791020374 0.271154579283609
0.730047744807697 0.907033922971535 1.59821122810307
2.34828055386669 3.67450061078776 1.44746035590625
0.350129964960323 2.97528561264574 0.214802347011427
2.75826945881265 1.90611849685524 2.90344723962789
0.689152543038028 0.807323855611895 4.32056547654737
2.36159313758086 3.67885912705534 4.39631246580011
0.389290426931483 3.08027766314437 2.97281267988463
2.88339674057935 0.760982045467209 2.99880340144200
==================================================
Total energy (eV)
--------------------------------------------------
-89.9227611345464
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.62417205312780 -1.40555144536318 -3.04748148176981
-1.85748622658733 0.142186833875574 0.765827270616500
0.744183026676751 -1.01612159041572 0.738464899685517
-0.946059407745104 -0.439181308610442 0.815998881422715
1.23315546177114 1.13590892881272 -0.727068430289708
-0.935591819845067 -0.215699866515675 1.17862305527140
0.305666621060374 0.202370665783942 1.09942342647165
0.165322855620239 0.479382917195635 0.579521405519513
1.63673340742689 0.662093826893464 -0.215022583013596
-0.743835790465499 1.19874689496992 -0.244357462027320
-7.875085318700743E-002 0.538961275308393 0.354505360043180
-0.510558320570700 -0.247206052199109 -1.01433800657569
-0.633937654612917 -1.05134100771543 -0.288248850288062
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
119.633280029279 25.9584451064364 56.0793481440437
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.7196427941006 -11.1529180910774 6.86676178382131
**************************************************
Configuration num. 286
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
5.011427414662618E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.10907018933643 0.216862008650795 -2.590524087368851E-002
-2.721639795320534E-013 4.41159321526277 2.789842334373223E-002
-9.762160036912758E-015 -2.431553939333689E-014 5.42104527976523
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64714936504645 0.211086472082353 0.310554944164400
3.62238899488159 2.36972095765029 1.57567040548463
1.43921406625031 4.25186273626627 3.07976763066071
3.66021848176993 2.49315486842703 4.35671440008238
2.75961644748429 1.57055176910389 0.293374758331574
0.753029732157747 0.880437737227910 1.76355719320287
2.39752728607333 3.69180349209738 1.62314441944059
0.384060317727860 2.97340817400651 0.307035851026562
2.79603297143832 1.90800165793186 2.96484756134386
0.609481953533192 0.768888551777589 4.36872441560690
2.35384444215747 3.69286791606672 4.47894003209152
0.406574559982759 3.00466622747431 2.97316779191546
3.12059184256535 0.466497134782959 2.92251556423085
==================================================
Total energy (eV)
--------------------------------------------------
-89.8195920513595
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.434696014523121 -0.454846130523006 0.884201574425394
0.430623566578098 1.32334741597025 0.461370317937711
1.84495152439644 2.07526991271133 -0.894434070656843
-0.382014935628595 -0.911992206169210 -0.435675412749665
0.113557177342472 -0.574152839262662 -0.401352056883386
3.794451899927221E-002 -0.832966970533669 -1.71829514677819
-0.314865863569211 0.682661461574604 -1.67853289399021
-0.840909318431311 -0.285421621695414 8.724665843341779E-002
-0.396173362902335 -1.31646788573759 1.46298310469157
1.31191199990614 0.369168606429436 0.454323830183943
0.463822341639366 0.146845095447409 0.287622956024058
-0.343891941678257 -9.702423648439241E-002 1.11100898489891
-1.48216181861261 -0.165375721123810 0.384324605666307
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
61.7907768845959 -8.71549110294865 -35.2884383408525
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.3332272971246 -7.39457473089608 -4.45312479834675
**************************************************
Configuration num. 287
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350519E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28149899247989 0.236719748216423 8.173962272661124E-003
-2.139219211848589E-013 4.38334891156266 -2.991288956511635E-002
-1.080770399189494E-014 -2.594552766421155E-014 5.37763515179130
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69320347295208 0.194480704461589 0.541097003050709
3.69700967091002 2.53899544969459 1.86592728937173
1.35682959256494 4.42151835810745 3.20431142924269
3.76279750134171 2.55047621782861 4.64135449317165
2.81599038972114 1.55484612174814 0.683303872836464
0.718405544652864 0.989660492307922 1.83456342230342
2.36443675864466 3.67764355555584 1.82622159320911
0.155940072745348 3.15883070007018 0.559780301187855
3.18152470258804 1.85510491794000 3.25331258820989
0.629583612917249 0.934150573516781 4.57095576013568
2.37378454783980 3.59651352032163 4.69507585168544
0.244241082368514 3.22321372145384 3.26935824646162
2.76387915790104 0.813592968917732 3.29665708737213
==================================================
Total energy (eV)
--------------------------------------------------
-89.9850963241811
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.949552617545203 1.40805546524025 1.02642305419387
0.974898603524614 9.519147181637151E-002 -1.43277228521565
-0.249368861475026 3.813594718024585E-002 -0.751674550563722
0.291238841865339 2.612132594487144E-003 1.00875907107752
0.943407478655979 2.351570488174083E-002 -1.90089689533762
0.561827341921678 -0.700801545750726 0.468995798694349
-0.775411381698743 0.431596337153596 0.443109675920975
0.951534555313640 -0.531511445578844 0.128970260744150
-2.31920081458270 -1.16006646989787 0.474031922663848
1.98391568643499 -0.173091586902705 1.67072149248480
-1.03817902466384 1.22259031377949 -0.611386745502403
-6.734672430680461E-003 -0.312130799047175 -0.562453116625812
-0.373749407443027 -0.356422188937965 3.384599860040040E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.4474136688259 -52.3405532347431 90.2914950076640
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
56.4347840251727 21.7922614768815 -16.2815283873978
**************************************************
Configuration num. 288
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350519E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32672038906486 0.236350096134880 -4.363361199273787E-002
-1.789468534159702E-013 4.34497306908843 -0.181552296565380
-9.903894291581256E-015 -2.680003666617173E-014 5.46727765960152
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71529369525218 0.269005054107114 0.565057355136603
3.84940213305577 2.51687909089982 1.78646896509372
1.40584823689162 7.716467402743910E-002 3.34631417093044
3.69418099099798 2.56883191221638 4.63093955553682
2.91524323576827 1.58681356721128 0.458713378837675
0.765076057578880 1.04361910893753 1.90243322911330
2.39623604553084 3.71401036249903 1.69647462835796
0.356073822505355 2.93139520934851 0.409007222163074
3.15591932652317 1.97516402894261 3.20448153212130
0.675843163902215 0.909438838603305 4.70183144797306
2.46656801844289 3.76006520014363 4.55088190188970
0.304338440844205 3.21017082182300 3.16648614926663
2.77126113725330 0.720546249008824 3.32491689250073
==================================================
Total energy (eV)
--------------------------------------------------
-89.8095369568059
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.677492185844020 0.982615903416743 0.373160129103757
0.208790797549607 0.863815345086780 -1.00085396502023
-0.981904068474454 -0.269608662335331 -0.852154565562172
1.55608931607104 -0.715071135913178 0.194711179253188
4.410590232392256E-002 0.317750054725706 0.595749555176261
0.730091194552842 -1.43683688932423 -1.118617694828414E-002
0.696950900260978 0.194178896363356 -0.524551392449252
-0.781816682386054 2.11085497695194 1.35524216891429
-2.10321973544920 -2.67234494592712 -0.455919359113290
1.02405402910207 -0.271023461399713 -0.330617833246141
-0.529197031391948 -0.149053114705857 1.29765134120080
0.338213161814422 0.132810562460433 -0.327369052718825
0.466140813334665 0.928438106178321 -0.311768932747042
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.7922935209141 3.36366049643145 -71.9933319049220
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
45.3652560921351 112.777811729438 -1.46392014391102
**************************************************
Configuration num. 289
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350519E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25956866275175 0.316075568692844 -4.820255525119859E-002
-2.042900644899806E-013 4.33445288004452 -0.173125852207305
-1.426008468551103E-014 -2.130553638407385E-014 5.51143414439563
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.80070100319054 0.504638807469908 0.367597645631792
3.81466080946584 2.68026618039652 1.67722079106471
1.59521065491913 4.42959932810918 3.00882958620929
3.89363016128879 2.72551677478527 4.47681573916850
2.89828515729353 1.78691656808141 0.302777611225784
0.826317390410633 1.14195210882305 1.66483069604911
2.58326190808798 3.97625939039230 1.67271981382808
0.310193763107815 3.14518125219008 0.403843440686062
3.08822818290889 2.00127592780549 3.05364448690322
0.683206511241814 1.04615339852667 4.58566987684959
2.50320024662424 3.95039029811517 4.47347367773244
0.483855785648744 3.18736493512428 3.12139065728866
1.82696494899277 1.69450308850663 3.06248891251454
==================================================
Total energy (eV)
--------------------------------------------------
-89.8928403479244
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37432131104769 1.04991086033068 1.67179366278932
0.198368518278646 -0.379448398161546 -1.43215600367889
-0.945643357244345 1.08671148903428 0.227887025464076
-1.12068493419721 -0.850672171668430 0.669896323119181
0.499664184449400 1.10022084135549 0.597000823741004
-0.423726395377810 -1.21056428828630 -0.288146388873687
-0.527757350092139 -0.145353688891287 -0.622802488568960
0.658274324241490 0.969454155598045 -1.16606145299296
0.647168304314394 0.480894669056453 0.765729314587845
1.20259652151861 -0.811554777432651 0.784674075605534
0.807523237809130 -1.00113317928418 -1.26347814748937
-0.351943574189227 0.240740112060979 -0.243668014917138
0.727886969067921 -0.557632134729726 0.287755498860248
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.1664886381356 -42.3527395756944 -104.023829421360
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.3280687222948 86.3808741063537 -25.2607353097669
**************************************************
Configuration num. 290
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350519E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25488589026164 0.315846522120456 -3.070719597069508E-002
-1.966481629712584E-013 4.34897408738112 -0.117993823322307
-1.378897790525198E-014 -1.871552927991489E-014 5.49806980936818
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76782655707680 0.470774906203673 0.463936729721305
3.82149247719585 2.77021799318632 1.65289327245075
1.50771999956291 4.45183078386340 3.10267234342309
3.83096036173645 2.74554562697937 4.60124082655544
2.91619898464892 1.91960066110177 0.398776417439548
0.825211168362020 1.14229714758553 1.70198359361848
2.54828924817544 4.04479384355756 1.66605911804043
0.333186662053450 3.25049668264385 0.336308712120363
3.15035146011857 2.06224000333666 3.10378541555370
0.721155535838996 1.02878948734847 4.72926846926087
2.61652878474330 4.02454079062049 4.41586660632455
0.508871255947542 3.24420262597945 3.12332745089042
1.81478258597472 1.59968014122145 3.34740464136103
==================================================
Total energy (eV)
--------------------------------------------------
-89.9052561219200
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.197502072606649 1.03223034714506 -0.761433541129525
0.225934727290549 -1.07684032062647 1.72953637187988
1.91614487771883 2.64208858066109 -0.424021196471067
-0.844540026759401 -1.67546324604139 -3.11093255049989
-0.501431462098545 -0.464985086923079 -0.277461479114754
-0.992251113916929 8.655775187086077E-003 0.178179950580550
0.326201316657419 -0.577205197011092 0.597619893069521
1.40484624342573 0.742094179105203 1.56894169109195
0.112086086298179 -8.112376443479008E-002 0.529559124245630
-2.260699347613890E-002 0.316661564662636 -0.547459116261695
-1.20347656138185 0.393292815911013 1.39649344837775
-1.66554575201170 -1.57982660041680 -0.381931999018040
1.04160131121375 0.360129293654466 -0.496777593219564
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
30.3799013385099 -41.3767286450682 -98.7948205086008
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.160090749208443 73.6068809949231 0.285295201573475
**************************************************
Configuration num. 291
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.981188303350519E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40015530897938 0.388710712508322 -6.330641191761317E-002
-1.231075454808374E-013 4.35796216534637 8.123422016726710E-002
-1.516537910033926E-014 -1.986594836175828E-014 5.38767840726537
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.73610410870433 0.783702124705106 0.425147494082005
3.82971777888157 2.95934229268081 1.62494942049961
1.39638566917279 0.240928357021826 3.12058096190468
3.86036521117966 3.01306528828269 4.46133940361498
2.94378669358006 2.01079500101948 0.386525137125673
0.723341579773900 1.24081650821892 1.70587977750564
2.55102238853791 4.18621473163473 1.70763252476176
0.144043369114640 3.35297685199500 0.464342984887058
3.12102147852261 2.36283180483760 3.04163040478918
0.687422438080633 1.34158582934290 4.54347665789077
2.44525173297163 4.19126850235262 4.50165422088045
0.315524693088785 3.36527090439765 3.18576493113690
2.55748184300682 1.52886749649897 3.20905322422756
==================================================
Total energy (eV)
--------------------------------------------------
-90.0386576400638
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.968850956484482 -0.247082623589807 -0.763418737521890
-0.563772465864878 -0.857705213135964 1.00967001143934
0.733683768395614 1.92993370158981 -0.876361812718669
-0.603356458866667 -0.799410129917471 0.116333971233125
-0.281313573690863 0.464099959885218 -0.269254267412712
-0.860084959107320 0.473972515051980 0.379308916579272
-1.38083703298756 7.856221778278528E-003 9.405826859989913E-002
1.85909380083837 1.44875469803746 -0.807718510377297
0.486598550296564 5.878020991916826E-002 0.871471003828983
0.240478974189939 -1.11275174070511 -0.188276177044736
0.429415289598296 -0.862007993947946 1.57926413775150
0.425380070384260 1.16134968411979 -0.677097857043619
-1.51248834823696 -1.70514420750895 -0.472985048023868
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.9705490285768 16.3001301743536 59.4840489091851
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.2942748933595 -52.3054619605297 0.889505377340813
**************************************************
Configuration num. 292
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41845321856904 0.394664508413129 -3.935249275411935E-002
-1.324507551571385E-013 4.34249339596509 6.165387246751711E-002
-1.465720906335884E-014 -2.107672118266715E-014 5.37534239362240
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84079761288326 0.607305052847012 0.470916705010103
3.95458298578548 2.97464056369571 1.76385746516908
1.44208351914009 0.261233608392316 3.12546002159838
3.92579828160707 2.90748503268493 4.50401497469187
2.95401167372547 1.87417282923790 0.489482662253627
0.720213528136913 1.17965412043596 1.75514732178094
2.51409252700285 3.99817203323266 1.82062978981621
0.273478509426635 3.21480624418520 0.470776713675099
3.18899161562643 2.27456596653397 3.13546626432513
0.719560918046156 1.17056980942940 4.57352640484152
2.39253858087770 3.93190544474585 4.56493978997298
0.342918506361340 3.38112101816208 3.20642413582095
2.64288876912825 1.11638404303024 3.30821715881363
==================================================
Total energy (eV)
--------------------------------------------------
-89.9917855904082
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.591712779755338 1.09287921786105 -0.683654517904029
-1.30708554646790 -2.56818178456248 0.488042056857036
-0.757502731228066 0.290196974857163 0.509424431379953
-0.936238806742423 -1.56507761659177 0.592766516655586
1.01427835508235 0.869640281684783 -0.529396035316232
1.10936339338497 -0.622668191527787 0.771704746916100
-0.752309034448572 0.952989279442689 -1.19960000660651
-0.257428707267615 1.40191250815264 0.345249195843546
0.143141179397596 -1.48157637592485 3.871073563087701E-002
0.522197976761688 -0.195298438427453 -0.745440952951434
1.10218545172365 0.473482480806266 1.48493260186718
-0.342356542500506 -0.131427078842863 -0.633897863221132
0.978346789209863 1.44798718151699 -0.441725188079326
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-112.832569244388 -9.56459451189087 -15.2972960430385
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.88976338398423 -27.4077568663751 10.0366849531602
**************************************************
Configuration num. 293
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41724803545156 0.385137514295220 -2.799952714999551E-002
-1.320408788735234E-013 4.33905139990192 4.820105003452671E-002
-1.443777412688497E-014 -2.158790888825714E-014 5.38185591581800
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78595203407109 0.631080489877107 0.430984344932353
3.94919969261489 2.93691666464230 1.80379233600224
1.46409293483447 0.313434481534596 3.22027008020420
3.94845932170322 2.82791022256853 4.59775859739364
3.00109263689449 1.92999432660193 0.513201047470307
0.697614922697115 1.10695177192107 1.77804362560607
2.48438900430668 4.03668901112036 1.79236783162154
0.252838440854346 3.26766427643914 0.517940174752705
3.38195440399574 2.09327386022568 3.15693671396691
0.692869929705382 1.10289906163342 4.61992655716618
2.50813485523781 4.04199422344815 4.59753499308853
0.417963144635462 3.40962039399694 3.24209897404026
2.13527906845400 1.71502047710530 2.86918784749526
==================================================
Total energy (eV)
--------------------------------------------------
-90.0894447496771
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.24785157398999 -8.561995420753310E-003 2.70571198301249
-0.710546331050772 -0.707043204045851 0.507584600691150
0.930646700411765 -2.931359638815494E-002 -1.58667897131621
-1.17147030806615 0.195256822699632 -0.514116725048968
-0.370269617349400 3.877557160008024E-002 -0.847181314941329
0.344893447841588 0.977607979567493 -1.31211487264216
0.645616654701506 -0.104181930931689 0.894263804921156
0.511066858860207 0.167229728834360 -0.263774238622587
-1.14601737892749 0.385652093602414 0.517425802562842
0.624782953002626 0.957210583257078 -3.953730451202749E-002
0.167056571028500 0.264065463661042 -0.989344231838615
-1.60230658255970 -1.98810600172361 -0.114793800928444
0.438486323710998 -0.112032726724168 1.04097347120802
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-71.1014619544072 -89.3316223541475 -29.0068151695723
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.6954634933864 -0.661887580616260 13.9429199320006
**************************************************
Configuration num. 294
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31266849923221 0.495547424104438 -0.121725324650027
-1.243681624364068E-013 4.40566101705160 -7.114577560978086E-002
-1.369547430544467E-014 -2.396517626026094E-014 5.44273599383394
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.97474621470819 0.820545000583434 0.299518050901340
3.97092983087321 3.22683133918073 1.60650425024017
1.54495100838703 0.420375198712579 3.04551502987548
3.90133393490514 3.06108550730557 4.43561995292312
3.02616921585318 2.05595200293510 0.183797748340510
0.923742726967628 1.52407723916036 1.63983437455671
2.46204993850439 4.17439758681933 1.50729387574621
0.163378245400795 3.57616696128832 0.321946740846013
3.31602238295184 2.44618722566570 3.00845908630195
0.967433904339400 1.42900577829445 4.49133961045362
2.43192247198877 4.12335458989135 4.41761248044737
0.361673175826417 3.63610598351529 2.99083534530858
2.77839969201652 1.30775349211687 3.10130200454786
==================================================
Total energy (eV)
--------------------------------------------------
-89.9808073011377
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.37789122958912 -0.311079906362695 0.445016512429629
-0.300708748005014 -0.505127965482875 -0.891023419071153
-1.24586321252109 -0.622421180864418 8.333781271365466E-002
-0.345217562449692 0.347906572753500 0.345702598117278
2.23348517870228 1.47151555553364 0.833226109070974
0.942659256252042 -1.41936961676476 0.272046588744729
-0.400450096425619 0.520436222262347 0.572794186299600
0.919889378310900 -1.01793317214356 0.391618123768834
-0.667172612874739 -1.25166510278031 -1.14535286860744
-1.30747391493258 0.248386833879752 -0.870195058504586
-1.476197977806653E-002 0.354315080393073 -0.397163281611482
0.750335067100161 1.28050368859371 0.662579749209304
0.788127114375066 0.889764026069466 -0.296794979958179
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
35.1987469291396 -107.105945212321 -66.4463560865254
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.1678826043741 64.7915837344102 60.6421865081276
**************************************************
Configuration num. 295
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30744404976068 0.517968562131199 -0.124882968748863
-1.304050333049573E-013 4.41448363824017 -8.021576354881080E-002
-1.356401622391144E-014 -2.425911892985215E-014 5.44710018318610
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99567179778511 0.879021563954014 0.267632184823198
4.05041469789642 3.26969237638065 1.54590012146337
1.56273032595843 0.405672373989393 3.07329044926489
3.85459669834144 3.05932427485193 4.41931828368211
3.19780547885035 2.13433759352502 0.159004185327706
1.00127143422937 1.52714526120655 1.53274024679954
2.40076325054858 4.23213329201872 1.53143994702796
0.197586157917719 3.58360575480528 0.311901538860205
3.33584712318522 2.38361601182188 2.88583493829067
0.945873326202871 1.51211733517456 4.47584472696713
2.42978173046842 4.10200934139958 4.35377764609911
0.325269656686171 3.73432705724144 2.97681373489141
2.88265489208268 1.29303839220525 2.94573944720917
==================================================
Total energy (eV)
--------------------------------------------------
-89.7141488355433
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.485784894282148 0.153764753528596 0.947336079689335
-0.912662729502768 -0.692342151298796 0.331332272613649
-0.708919141629939 0.524388774619066 -1.05267561834527
0.886635636116804 1.63500101646237 -1.63164249874268
-2.19734718400543 -2.19744059954576 1.65855584731042
-0.117383222308168 0.391096442109595 1.47728469223272
1.77556146591164 -0.820896718034083 -1.18389639296406
0.293853935472872 -5.594612158996608E-002 -1.00968378939622
0.666717782740182 0.831028788515222 0.341226515046593
1.29570954816660 -1.15074258974918 -1.06104127748514
-0.391278862124249 1.37627553667048 0.876115312507503
-0.152996368007214 -0.515326340901132 0.250729583768915
4.932505252163585E-002 0.513530229070222 6.334295340532295E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.9167737520246 -127.818462124972 -68.9354230477643
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-58.8399809313548 4.46752287029471 29.3032260052183
**************************************************
Configuration num. 296
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.877246519118587E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30898441461551 0.544678054838325 -0.109731872260756
-1.328633670271962E-013 4.41757691697928 -8.042297676512999E-002
-1.416154687921602E-014 -2.450744226761097E-014 5.45379545961835
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.99526940839519 0.917129661336233 0.302977857030777
4.02864973592027 3.22284507750661 1.52780341049227
1.57793529666621 0.412808965751244 3.03681671253881
3.88778506191644 3.21360100701755 4.32001487144949
3.17763577089426 2.08513432918740 0.291648973390868
1.08956609735186 1.58366172418758 1.62211473025455
2.50865892336263 4.17136169959526 1.48114401802222
0.257401978387174 3.55657923165439 0.223196940703108
3.39433677594918 2.47577262901413 2.89929253283145
0.926584698760959 1.49229844498592 4.51338526939563
2.44449189081670 4.27216791047430 4.39205440425415
0.303268595995853 3.74383878037769 2.95135594509936
2.73300713401360 1.58656723773154 2.95220558781762
==================================================
Total energy (eV)
--------------------------------------------------
-89.9037915504891
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.622020900970308 -0.207781069651150 0.572638518427380
-0.250882840620127 0.862261303422092 -2.44053524740341
-0.551846154380444 0.547931653374840 -0.186043585033149
1.19356399572716 0.186329776761852 1.87880291187001
0.469057322375857 1.16773015038777 -0.858750193616357
-0.805904425238136 -0.697682524281223 0.447110063362670
-0.843816335843966 1.30935084636760 0.125260439825265
-1.150440373736087E-002 -0.404509553718569 1.17601712791276
-0.413294933081024 -0.511142013457007 0.810952559564517
0.276169984470100 -0.121812159151930 -1.30908847267135
0.951100108539869 -1.45476747418966 -0.604545979460589
0.942420405585360 -2.929069283408534E-002 0.314137409703633
-0.340984766924410 -0.642163506293396 7.973054312280080E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
31.2029114478323 -138.596317055873 -84.7027180512432
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-70.0557798409703 53.8707008656802 31.8606546545887
**************************************************
Configuration num. 297
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.30999449142054 0.562992395292745 -0.100020342119357
-1.285576197576531E-013 4.41434333496055 -7.549933402256372E-002
-1.400051869488050E-014 -2.337664384614408E-014 5.45459985134557
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.00757269963644 0.919741976810476 0.323654617642540
4.02194392579014 3.19779509306235 1.49992479533708
1.63954517963149 0.388301935201246 2.96684733722570
4.04260256560511 3.31195687605979 4.32147216618095
3.23960285644118 2.16413609505021 0.240748486069178
1.06619620802070 1.55478231798103 1.71946341346660
2.50066425084269 4.22701259123109 1.55431005919552
0.296712073383312 3.58819044470206 0.295804855804710
3.35847021066494 2.47711843551277 2.96839298840559
1.00901195141458 1.51827009173554 4.47681352258521
2.53106920912029 4.26907586400648 4.41617094648615
0.335627560703341 3.70545617253427 2.94059276228090
2.73653343174188 1.58041416004780 3.16941879643951
==================================================
Total energy (eV)
--------------------------------------------------
-89.9706707424125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.152288156635549 0.748703704174832 -0.658583829966737
-1.01589557472965 9.944359404661417E-002 8.074561384819545E-003
-1.22746160454780 0.647755873922931 1.99946686570636
-0.545236923525630 -0.949971338641786 -1.626178263736392E-002
-0.825131389275442 -0.301392310792049 0.817742386283785
0.188040925296413 -0.528335449892448 -1.49319089507572
0.714109006133773 9.350184635680474E-002 -1.70854209919602
0.595044310276425 -0.144261287584839 0.616185227666329
0.672684390935658 0.822986895395399 -8.873645980444653E-002
-4.870256774056485E-002 9.628776941000292E-002 4.190641002243814E-002
0.168822803358981 -0.522417965477672 -0.110955297752277
1.33506990221564 0.417012363505704 0.875124554355916
-0.130040084187320 -0.476372495010115 -0.275853119345317
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.42343731853704 -152.494908705902 -100.947918931115
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-123.189915340576 50.9252390337027 17.5683070662403
**************************************************
Configuration num. 298
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31695269344350 0.532421202344689 -9.415572366489178E-002
-1.314172968116588E-013 4.38556388084333 -6.614735236337022E-002
-1.412873029202970E-014 -2.323822548416209E-014 5.44500061710627
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.07560451942519 0.870331605662658 0.282363212670712
4.05372079019046 3.13513341706400 1.41115876859527
1.70712725199479 0.402653698164260 3.10241357115423
3.99819751261155 3.18172255868756 4.31657931195675
3.26540509650185 2.15221355124961 0.194825866088430
1.12315978795694 1.43829613930894 1.63815380610089
2.64469155695889 4.15674259561698 1.47952050974806
0.472940017616568 3.36913009614529 0.246396312735504
3.52183406234672 2.36733564835911 2.83679302315236
1.12261347750387 1.45654368655493 4.39058924577362
2.67635729226776 4.25061392502689 4.45351960648122
0.505795930515801 3.68647965723539 3.01188574323077
3.01926577321017 1.24360666001779 2.84551331998439
==================================================
Total energy (eV)
--------------------------------------------------
-89.9064937679127
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.381166328204142 0.912884927802844 1.88747382506311
0.944054466853971 -0.177641364718856 1.97309134155206
-0.904421397772211 0.782606656147428 -1.56761467449945
2.10159543613804 -1.03028049769298 -1.45214489467898
-0.670815143785202 -1.48826110043410 -0.447936004746189
0.131746088860510 -0.134588003494555 -0.745445346627795
-4.020558436230215E-002 0.728632573032674 -0.442407110915529
0.556219421058034 1.72966681469910 -0.100215289194205
-0.884332413800752 0.642730880430536 1.67709126397879
-0.361036223763356 -0.130846113950975 0.226321542389539
-0.195819790389871 -0.937174575605386 -1.42924931783237
-0.666628156434381 -1.42586302872072 0.114161067063137
0.285718773801675 0.544400186216900 0.308618519153203
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.3965973682065 -59.6940737883244 -55.2966810288382
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-101.545068226287 51.0897525472044 28.9734947566271
**************************************************
Configuration num. 299
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32584786935491 0.508662120302861 -7.809082389471438E-002
-1.313905942012729E-013 4.37479977349594 -5.341742739481411E-002
-1.388752745473228E-014 -2.362257507354176E-014 5.43443046402859
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.12558545708840 0.852937717540555 0.357076833512450
4.09805510796583 3.15421906805503 1.47246105956757
1.67387024239593 0.467425007726980 3.07304377569821
4.04990994078568 3.11272499456680 4.29098083299990
3.31820866101802 2.03672691177271 0.155020102417299
1.23903815530425 1.46347516044425 1.67775105301338
2.67056096705378 4.11083293794340 1.44927660230055
0.547820555966528 3.41479861732044 0.276011302656946
3.56997863659867 2.27333461454685 2.85181925060291
1.08110632788662 1.38315122890882 4.42762524530783
2.65158602094546 4.14000089414027 4.37509076605702
0.608314220832801 3.51999429149980 3.04341519289912
3.07907817349823 1.19638888945008 3.06834921109881
==================================================
Total energy (eV)
--------------------------------------------------
-90.0158871494373
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.274569339249208 -0.577437176658725 -1.95328005085192
1.05576980953712 -0.615551225227381 0.360960758900601
-0.408133539264377 -1.39825562554298 0.101868709309518
1.57582518372027 0.143728915565450 0.680939042630081
0.315675945086778 0.514469361492584 0.834546489982243
-1.21584144265215 7.470285435870549E-002 -0.550602427597181
0.512638378064808 0.272365490606228 0.870561252379308
-1.29283789828546 -0.250557500033931 -0.437895408965757
-0.494006875831883 0.888270529381718 0.646049648070123
0.380583540294318 6.973260328437472E-002 0.347853315914355
0.550642759551785 -0.132041460631558 0.563443054151789
-0.666312518167380 0.900804664683081 -1.00139917537727
-4.614339171574146E-002 0.103707925873244 -0.460762383260415
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.416371972275861 -91.9274055741497 -81.3394223410212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-108.572005940563 15.2744846145553 -10.6829825228675
**************************************************
Configuration num. 300
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33344155491808 0.478400579712054 -7.453310190502324E-002
-1.332059484430869E-013 4.36483219441760 -4.749777674581333E-002
-1.380965055248186E-014 -2.457595520077230E-014 5.42790591826578
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.14232013136725 0.830682997580868 0.312592904855872
4.14120475774807 3.09841626117375 1.46805213630235
1.59714544434740 0.390439718072035 3.06031615871353
4.16506946803056 3.09679826036541 4.35509673350636
3.40201165545395 2.00798937499770 0.253108365183552
1.23428968303343 1.46478082129933 1.66522774037645
2.73305522437160 4.10213750216318 1.40921381303140
0.477534496387461 3.50949140706547 0.283110585444920
3.61032319847253 2.23746129619923 2.95760759388935
1.08216555440418 1.35460371547482 4.52469252276926
2.67854600301266 4.10332193140840 4.36801078885581
0.537160110842053 3.50171063005985 2.94897451940766
2.92234918061248 1.33866249971979 2.84973780123416
==================================================
Total energy (eV)
--------------------------------------------------
-90.0832232280541
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.990895975628082 -0.830092056888875 0.103868651031161
-0.333811229223494 -0.772035024508079 1.29879642981146
1.76806490599724 0.309421003356605 6.278624763199503E-002
-1.20968853384327 -0.269758404802952 -0.370580060889812
-0.739419155703706 0.272377601200649 -6.516959062063277E-002
-1.11706349869126 5.419132725912656E-002 -1.07664683080430
-0.530440312523403 6.612632392242838E-002 1.52237839828413
0.619679592032644 -0.575536800737586 -0.575530446215795
-0.305662887509614 0.301665842096967 -0.859235507670889
0.534960977324104 0.386192245037428 -1.41234176566687
5.959948194328687E-002 0.180188509293009 -4.089316745726021E-002
0.244343758828044 0.896199072175653 0.717655678822366
4.363803537639122E-002 -1.029184611203891E-002 0.684409406715640
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
38.5464193465029 -93.4740413535712 -32.4979188284846
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-60.0057660545722 27.7186066271644 5.96391048118744
**************************************************
Configuration num. 301
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.845724376338719E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.34650719263992 0.442016270447156 -6.784390804181457E-002
-1.315494168311286E-013 4.35276361648452 -3.877732673563651E-002
-1.395730301070177E-014 -2.249726019017436E-014 5.41574005586254
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.16579275113790 0.822117920774248 0.301292124851986
4.15408476755372 3.06769444129467 1.50279184932500
1.67192125479260 0.349535412919469 3.00271026102164
4.09525239408232 3.04754329050982 4.36742536539988
3.36812438196383 1.92319124692752 0.361433805516967
1.09194254868883 1.39674981257969 1.55004157810101
2.75212021362572 4.09934849828759 1.47389094503068
0.481457369981247 3.44657926140730 0.288951852980081
3.71104964276908 2.16068501493673 2.95205237963738
1.21475910611800 1.44893251610630 4.40938591050298
2.73684134996291 4.10451833827488 4.37238686215374
0.540569215690055 3.53781824134109 3.02186610347621
2.86398760455920 1.43110886155889 2.95053088286440
==================================================
Total energy (eV)
--------------------------------------------------
-90.1321683992414
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.35374443383086 -0.850679905338189 -0.256694022077739
0.228524264823418 -0.967834289291547 1.20424418958089
0.517055855695129 1.34738311699826 7.526696805493631E-003
1.60449778621635 -0.509998305151841 -0.156325278721005
0.739271473253707 2.17021651312664 -1.59946104404522
1.63262171384776 -0.822399800345554 0.324729884904779
-0.946361490406028 -0.232839874515626 1.24916201312532
0.230349347468524 1.875033564923628E-002 -0.412127337030953
-1.31501911796799 0.874547203312242 0.199455306536742
-0.486664815846742 -0.477005398341803 0.326250379265073
-0.544615187602882 -0.315684456249859 -0.216417901405348
-0.144704862733984 -9.674529529400056E-002 -0.564521084895736
-0.153085578571533 -0.140213735132538 -0.104627421953984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.2762189524096 -66.9017344373313 -25.3827495162068
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.12364918850960 29.3853774175748 21.7518074854161
**************************************************
Configuration num. 302
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597999E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29254671501946 0.506269145258628 9.117737073292792E-002
-6.677923188828070E-014 4.34704189694344 0.127338478602633
-1.001904904208658E-014 -2.502307277775239E-014 5.36745791055014
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.29197898485322 0.536898838430395 0.394860943092808
4.25847706527368 2.77751387068278 1.73956612645399
1.84984848025920 4.50051729388430 3.24477884053872
2.076233575882265E-003 2.33061506300626 4.46638098701444
3.52830197478389 1.81439072708348 0.454875818293517
1.32904862093928 1.18220330388049 1.63780018668282
2.89471064179552 3.90491726610378 1.81470272817096
0.762908768965407 3.15453846483564 0.441012539293468
3.70975143258976 1.97570386876232 3.22549219820862
1.30950754981949 1.09383514413983 4.55086577408195
2.76378643982254 3.85744841230644 4.63610418559481
0.715316759686819 3.33202829385754 3.16733383393566
3.06569304425862 1.26199572084112 2.99427673606993
==================================================
Total energy (eV)
--------------------------------------------------
-89.7011135971829
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.455170674619993 -4.843422375694028E-002 1.20983862537762
0.684549803350258 1.15237711595112 0.351698136372161
0.311088470153136 -2.256614021800807E-002 -0.349633826690532
0.639919285112127 1.00142173053299 1.65136613524615
-1.36869638477091 -0.776256202635721 0.150663852294928
-0.561508094578124 -0.556292519797942 1.49178677226313
0.280511647331199 -0.817528835931403 -0.208078907173975
-1.63202333438569 8.819269394349408E-002 -0.406840946015015
2.61410272460625 3.47430074224662 -1.16156738348693
-1.21331487368632 1.68986979387905 -1.82729849852831
2.91576954154300 -1.22027711222612 -0.737995317604946
-0.868634966238375 -1.54233794033823 -0.251278785304309
-2.28907765713360 -2.44305763328507 8.936839085670481E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
130.059065671332 16.0507586309151 90.9766492381183
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-81.5080704272329 -25.2955411609148 -21.8237997404791
**************************************************
Configuration num. 303
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597999E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29537394688127 0.512386289381632 0.110449787962854
-6.765076114868153E-014 4.35181179654107 0.128512262178333
-1.081318915504434E-014 -2.380383428084955E-014 5.39831136969483
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.30251018621887 0.512476831926756 0.333719662329519
4.23557949140331 2.82299784566894 1.78432115254364
1.83926421123728 4.41747897813727 3.21442234481520
4.21602686908906 2.81890204851099 4.62561779268115
3.42321680578502 1.78592486126973 0.397408128040416
1.38488709252960 1.10331446215826 1.67968200537959
2.93832138657283 3.92353813035952 1.70008679171946
0.733093026609177 3.04504460655196 0.419170885505322
3.58344397391227 2.05933566947852 3.18886158345368
1.31699063124824 1.13061934306656 4.48310772908049
2.98793595533014 4.00780991885477 4.62698336537174
0.757045761244480 3.17589368810233 3.12525542753582
3.07168313098108 0.996855346699237 2.88611468541949
==================================================
Total energy (eV)
--------------------------------------------------
-89.8466384767075
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.823426388378900 1.55002023997780 1.33194255455186
1.14743963926470 -1.24225307134729 0.569042846536305
4.702568733141236E-002 1.09360820903931 -0.578074026024293
1.44781365801611 -1.16921711276198 -0.576085458204529
0.715192320403209 0.840973308313346 0.746577188071382
-2.66960617142285 7.088565296669708E-002 0.559321858305003
-4.595279065138127E-002 -1.48008805419776 0.861690673703618
0.374447518358925 1.25408809372492 -0.698799772693285
0.265883952120140 0.437132970095410 -0.676180713437659
-0.749452808421200 -1.04852250855459 -1.24168080853021
-0.537915192971417 -1.53776132201014 -1.20676646066053
0.484144617276726 0.829063702068264 0.131094910493137
0.361918188538401 0.381805712079430 0.780536350739670
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.7416661456426 33.0534964307064 31.2463954104875
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-114.010642654485 -41.3913525125047 -53.2274043473180
**************************************************
Configuration num. 304
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597999E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29940668356580 0.512262490158235 0.120343919499903
-6.584013748715635E-014 4.35387899573186 0.112691878565412
-1.132144777684138E-014 -2.359142893294953E-014 5.41987528669327
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.25626090133551 0.558335656265898 0.328979861340274
2.653945577629885E-002 2.33266940286949 1.69800224257988
1.97929719464641 4.46028795117343 3.05125481982581
2.227049266624767E-002 2.37583342007866 4.49959574746347
3.44886734052164 1.83192683838980 0.544606798121958
1.28868970522511 1.12383959832153 1.72806034838256
2.88707103150679 3.84506375615675 1.70704906343251
0.808754422422432 3.20804817328072 0.393654355385251
3.52376610893280 2.23233987772404 3.15243977844630
1.14569264173220 0.981885974308061 4.32113215469508
2.92016769389315 3.94720155508904 4.63332015003473
0.758157883713013 3.23527564468687 3.06843715362221
3.02912496049070 1.23648485254186 3.02445416993499
==================================================
Total energy (eV)
--------------------------------------------------
-89.6897967607588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.161437050144998 -3.039108726520730E-002 -0.207163030718950
8.483708392215530E-002 0.547050195330792 -0.940034358481071
-1.76131000948314 -1.56238089142077 1.94632696171741
-0.224730697943555 -0.654173017934800 -0.642045234886021
0.217957198737539 -5.794636390858425E-003 -1.63247375178196
-0.246379873407919 -0.266594371935428 -1.88119494487829
-0.378591964659649 1.58430689603728 -0.740291680085405
-1.24767670218454 -1.71579084326599 -9.369218540535312E-002
0.239900200878396 -0.272241522321163 1.60288889198605
1.07412308015018 1.43422726132204 2.37212196926193
0.528269775030361 7.718707742236371E-002 -0.445774048404337
1.39536338419986 1.06307457437783 0.327454231922880
0.475294926750257 -0.217328457477655 0.330801898663776
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.4845899162232 -30.5175938250440 -32.7515747802218
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-131.890822346475 -57.1546252167681 -68.1044348999689
**************************************************
Configuration num. 305
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597999E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.29496504141429 0.497549576096206 0.105238486728130
-6.455155122595574E-014 4.35754265251541 9.155838016850605E-002
-1.139589793468169E-014 -2.514931227363525E-014 5.43005399734336
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.26009786873871 0.532944590735192 0.345105900117243
2.092058219627315E-002 2.27147080175958 1.65467332999427
1.96411310330080 4.41791048178136 3.09785013252474
7.644693800880770E-002 2.29002280384464 4.50884510390326
3.46283824131705 1.85590889105693 0.397145608980594
1.31817004273411 1.10197759307380 1.60113145844244
2.85997971250072 3.85868026477914 1.64496818153704
0.717762397438425 3.13619830941237 0.372792864653283
3.55922116262758 2.25563930002790 3.25145207469436
1.28433271643141 1.06227178208332 4.45592517199122
2.88531072432868 3.88990080806675 4.66494805933320
0.849339948972302 3.25114450244768 3.01353269728322
3.25054367796841 1.01252457797889 3.26088903821879
==================================================
Total energy (eV)
--------------------------------------------------
-89.9264762685011
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.41823451331336 7.553078553030219E-002 -1.02414403712489
-0.761091417606396 1.18343501191722 -0.159934650576214
1.24185593971588 0.690564187506504 0.565353276121386
-1.04071225873439 1.22914992307500 0.124680675141675
-0.432672402368922 -1.57308723638044 0.823858952696606
-1.17130776345412 0.186173352148591 2.24230882514451
0.893166989054409 5.227712464098494E-002 1.35843946155734
0.545416787996321 0.327135239506769 -7.243645189695386E-002
8.059178367009488E-002 -2.30054245305824 -2.08961466598550
-0.144101692748275 0.285599715485870 -0.938956589627706
0.624837805484095 0.148372731234063 -1.22394576093636
-1.02777882497192 -0.751767491479947 0.916096691181895
-0.247677465309110 0.414514626149579 -0.524463282461095
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
40.5093285582559 11.9355127967342 -17.6381933110401
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-108.667522450259 -18.6119298309247 -56.4454930928045
**************************************************
Configuration num. 306
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.834995766597999E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27211591178292 0.339816518208292 -5.053052727259313E-002
-5.226621288698351E-014 4.34561722898516 -0.123087708512263
-1.154425611944094E-014 -2.667307404977453E-014 5.34926145738942
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.38511904248096 0.368073592479546 0.203849923673230
0.112304856826143 2.30818329472241 1.36551720437750
1.92848306285597 4.44313365446306 2.69968708896159
8.589434952771016E-002 2.22222366517389 4.20342348992301
3.41122572708350 1.72816233824828 0.184243192128115
1.31118941792023 1.03301277909024 1.51853379643657
3.03514135607677 3.86749922461325 1.38724857213551
0.801948930865674 3.16096189263881 0.106430016790566
3.73358522578194 1.94919693512760 2.74026013290406
1.32774109012989 1.02286200242575 4.25692610744267
2.98243850697039 3.62310625960160 4.17940462813873
0.900136324939112 3.16913793970057 2.85170385993464
3.12168472864126 0.936329705683326 3.11172520480766
==================================================
Total energy (eV)
--------------------------------------------------
-89.8704565763851
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.959146419721723 -0.411448910612843 -1.02670511889985
-0.689570276093425 0.444341030242179 2.68781680114088
-0.103539873944147 -1.61639083527398 1.15624558096850
0.161140731605073 2.03199391768605 -0.367346943423537
1.30538597209136 -0.555803822245859 -0.856908126476682
1.10719913317041 -0.482737095120593 -1.49316184745638
-0.350817777387786 -0.365103497661967 0.145673832786885
0.515517722975480 -0.670130435179167 0.429366572601063
-1.14192981802018 -1.09079864916743 4.666041443505208E-002
0.341152455587990 -0.859277699935569 0.473903330626956
-1.15743736050454 2.60182791963156 0.629796685562479
0.180107760883921 0.509002642825938 -1.36360058874272
0.770746254792743 0.461724266490417 -0.466201903366323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
102.206357379826 26.2391545362149 92.5153752747933
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.08705816121611 46.9652111162507 5.71365130080177
**************************************************
Configuration num. 307
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25543114995822 0.294740468619871 -1.681793973835072E-002
-5.749681592847258E-014 4.41961764830997 -0.155741442634126
-1.181637314735060E-014 -2.387202104889022E-014 5.30743589204742
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.30213037284581 0.245164136414702 0.209078533448833
0.101858816521546 2.29283351548440 1.37849707635256
1.94393209085733 4.47174127902585 2.62916062836997
0.139901355281040 2.32161721893579 4.13739454957351
3.42748189209361 1.62701643979454 0.235284167598646
1.37072433537598 0.994390958718528 1.50311378902752
3.09178858880097 3.85366265958953 1.37969133854805
1.03745824316072 3.02538230473100 0.123257479276706
3.66539342620429 1.95972423448705 2.77986522768545
1.38340394564765 0.971848116982787 4.20618164798931
3.15293340998114 3.82347257285133 4.25797932941628
0.896622247898107 3.22452284627520 2.71986597350600
3.23798763615223 0.902352197100531 3.14903600296024
==================================================
Total energy (eV)
--------------------------------------------------
-89.8579919152003
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.544940763335768 1.10874010902339 0.781721132064332
-0.497623186132948 -2.256768036431522E-002 0.228653092195277
1.43670893328419 -0.166109345504056 1.06838156793117
6.669424322266779E-002 0.503466369528609 1.09251868615121
1.73346203462835 1.13555845131865 -0.980948081558656
-0.357999395826260 -0.423391973258632 -0.499023302548398
-0.776391385396944 0.191002211493190 -0.184270435458047
-1.00258493404182 0.540828846201402 3.945809328432940E-003
-0.492840410984856 -0.520294113700334 0.578179527056518
-1.14402752275436 -0.297939395697975 -0.299659867354364
-8.445125194105322E-003 -1.05587332534965 -1.61710576801336
0.665182764589780 -0.523388364695589 0.601886449024641
-0.181027327270187 -0.507672895332698 -0.770777006738512
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.3867708111475 -44.0328668214881 168.964821170063
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.3526983677248 77.7182698765105 -13.1018790638302
**************************************************
Configuration num. 308
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28878342039425 0.215687949000035 -2.703525487998185E-003
-6.029224500852270E-014 4.50293142795187 -0.114764228722418
-1.177192911384940E-014 -2.412483635936675E-014 5.32282344891989
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.34148930230599 0.339438906027557 0.203685106413120
5.273885445447458E-002 2.30122427138196 1.48259502847337
2.13714663400648 4.39418743595746 2.67933273037154
0.207140593694949 2.41206219062017 4.17734465614806
3.60995211265405 1.56159443111551 0.219766301840385
1.32257120982647 0.852688079416799 1.53217275114284
3.04641603887186 3.79839074669478 1.38275545453040
1.03682827099941 3.03391407269363 0.262004342642619
3.63539826161565 1.95683078169397 2.87547503403790
1.42777511220115 0.982609615435872 4.17632980833856
3.16749564700366 3.90671905220207 4.30148364605910
1.00145272209956 3.13999311481856 2.87020666305965
3.49864284224890 0.823275988898462 3.07585618416266
==================================================
Total energy (eV)
--------------------------------------------------
-89.7043186721944
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
7.548207661058653E-002 0.241243058956295 0.177440830101277
1.50438213468229 0.495328013630658 -1.78797342483994
-1.12172790142973 0.934180943958587 1.90485648017986
9.202549084087965E-002 -0.351118526294053 2.94909150694884
-0.763324545935734 0.860439096625127 8.922071943021420E-002
0.866349805197660 9.358614648295466E-002 0.199074397494554
1.09014070731334 -0.352793975999507 -0.257094732317673
-1.45551182941158 -7.686343338754266E-002 -1.10141334957031
-0.634569010830928 0.105560156758908 0.507747021946112
-0.177228375717367 -0.707613884179592 0.198119901898285
0.307072961954330 -1.78937664661882 -1.30233777209474
1.03551871487467 1.39380439974085 -1.04016716276663
-0.791108812336875 -0.869533232048097 -0.533857017286551
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-74.1421657627746 -137.274280053425 60.4966770621812
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.6132908604420 67.3874226165559 -32.0034659699374
**************************************************
Configuration num. 309
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28922911974899 0.221909234818922 -1.817947433948693E-002
-6.042336829048053E-014 4.46167718145712 -4.436261506701615E-002
-1.187916979582192E-014 -2.522777481947784E-014 5.30875534391597
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.42301403304753 0.259964710238699 0.167599135157483
0.247030738603299 2.29711576724110 1.48155100314808
2.13984733775487 4.39990309071584 2.78120496139151
0.187776072143289 2.33439263115147 4.22252702192927
3.46980197305228 1.71304835186203 0.107615637821538
1.39387293543451 0.888525266024811 1.46275190987075
3.22255650655735 3.90774003677963 1.48916658312828
0.853078934093082 3.14963058781910 0.156971770207454
3.73523171895181 1.97950352725461 2.76387849312905
1.42077677865981 0.869630221112481 4.15197691689545
3.08364454909594 3.69680134781591 4.32597845040567
1.02280850835304 3.20089566256240 2.82863299922342
3.36535519787620 0.898114196639616 3.08018055415129
==================================================
Total energy (eV)
--------------------------------------------------
-89.6978310851832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.218095059454413 1.22099580358396 1.05735181043742
-0.440600941916291 0.640668063264126 -1.70304256987103
0.475376464608344 0.322842180271840 0.451556999878069
-1.12639027268926 -0.604234595214842 -1.16204525721456
1.22397147207541 -1.56689219548364 1.10750133976856
0.259412365579349 0.525337258512145 7.289093363897975E-002
-1.30807569628049 -0.107680486507838 -0.933818719616037
2.57938425226507 2.578116639657024E-002 1.32552928892012
-0.897630560805688 -0.810092068790229 1.85088501831131
-0.967934545162853 1.12082161925607 0.798667289022782
-0.113977333153219 0.699729890933282 -2.34059733731794
0.349376876125495 -0.813778819191687 -6.749351006406223E-002
-0.256962508102363 -0.579776097315375 -0.453449266583148
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.77495897373271 -48.6322328953753 96.1263831256888
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.4185865101899 23.8195916288243 -32.2887202652770
**************************************************
Configuration num. 310
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42113434857042 0.332182231202023 -0.104403597312378
-2.543313415319326E-014 4.29297579224424 -6.909096070509840E-002
-1.783660684155255E-014 -4.016973103730165E-014 5.44993584687842
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.39447515452512 0.361945150902890 0.149808307834886
0.108396102017492 2.29963166188617 1.48616099446557
2.11698589084987 4.29487705017073 2.74748069939461
0.154996694413525 2.20282766430571 4.35984348952751
3.76609572673880 1.56523222828184 7.764580406549206E-002
1.46278262241159 0.995397271122436 1.46578648488072
3.07594709024532 3.72361169546576 1.35941664722638
0.798980960528625 3.13621257614387 0.216871815572502
4.00726349305717 1.83264033524777 2.71318082097195
1.45854161447622 1.07056017083197 4.43789202327332
3.01072143192703 3.65812655150818 4.18739587940716
0.841198797006901 3.24504287538202 2.91418544946672
3.03194185752769 1.42469844302122 3.01747583854759
==================================================
Total energy (eV)
--------------------------------------------------
-90.0698775049491
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.772388143544718 0.178571324279473 -0.227601509926776
0.570468451653083 -3.630235498928358E-002 -0.842309162509342
-0.121514996561943 0.750881690133894 0.945425274885118
-0.195396199407374 0.885812833305340 -0.417319639657425
-1.14083745357625 0.440059061151288 0.265359812484709
8.915090924870647E-002 0.899498877039118 5.080153209057179E-002
0.447993194730242 -0.894689502044370 0.798844536799956
0.224182854473183 3.826048811903713E-002 -0.982540088020760
-0.447087172103035 -0.790962381029724 2.81139683943830
-0.629487460016391 0.368289789464928 -1.68317606916869
1.00776313642902 -0.511527718087948 0.390887390336978
0.476897927888383 -0.389542558886697 -0.479969642856575
-0.989444743667488 -0.962139876594692 -0.631250551718323
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.1792042237882 -64.0319470902665 -47.0555107335491
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.2479984373793 -1.20563039238683 4.50245801133183
**************************************************
Configuration num. 311
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.779109857977615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.43188975545564 0.234063445303971 -0.137112816114560
-1.966452840544897E-014 4.29878849244471 -6.924622233971701E-002
-1.710383089105240E-014 -4.303443447646107E-014 5.44646566716690
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.43851703999464 0.302762725018214 0.112971796476262
0.173465511606445 2.25031665606261 1.38740914546307
2.10665951218434 4.21484721131545 2.79057837376193
0.132469534343889 2.17579639776338 4.28118664134751
3.70404968835190 1.58343951993893 3.793907289921802E-002
1.46493693976688 1.01226802449218 1.34806421477871
3.10889419468699 3.66191092981990 1.25439413810425
0.929819041443995 3.08454639077389 4.604027855420349E-002
4.06331847658457 1.58259526988395 2.70999678626985
1.44529423306072 0.914778381522809 4.33035806934437
3.17721219208002 3.70323570299497 4.12513716443355
0.982684344229230 3.02197717618277 2.80927834948752
3.12147840048507 0.990053835887297 2.69849485339239
==================================================
Total energy (eV)
--------------------------------------------------
-90.0789359356336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.297110805191215 0.288481854160015 -0.626466201338322
0.208213125682378 -0.315309370446065 0.587139322770719
-1.04114712475010 -6.840715381763843E-002 0.182317084992913
0.413014141768350 0.282451648393250 -0.371111056137551
-0.178969971856617 -0.303649237807570 -0.547154661035726
0.316980906842578 -0.582046567002739 0.572513761960160
1.28212180291072 -1.21243934556846 1.71485164988373
-0.792612608682453 -0.459879559045105 0.667224021883220
-1.234210588858834E-002 1.67687078674634 -0.307458173368245
-9.213775321462336E-002 0.282291526572316 -1.31440868851093
0.280772519600059 -1.30546005329025 -0.243412846344002
-0.416871200580831 0.622569541028094 -0.296796179949584
0.295261678072820 1.06778165219459 -1.116588600653134E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-72.6452332787944 -51.2623725648507 -69.1335835063346
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
70.8367851597386 32.6854602067523 61.5724379280339
**************************************************
Configuration num. 312
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674375E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33119218292418 0.252957798322876 -1.727368465094613E-003
-4.172067434435445E-014 4.25278062152040 2.411725864854207E-002
-1.847578110272258E-014 -4.738442513347669E-014 5.32484421545331
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.54433327658273 0.256676533407214 0.211627006688991
0.359117729886401 2.09140498956484 1.48592976419511
2.31608618451375 3.96408430231318 2.86763380562201
0.341725907469616 2.08397451032229 4.27594708028878
3.76479308866378 1.38735007678393 0.153814547878929
1.49284541703050 0.727667141554198 1.43532833017105
3.34929202628168 3.48306621222190 1.51772138684489
1.10318421718555 2.81557613724216 0.268544451652377
3.95229106945184 1.60134603100996 2.83102121166413
1.52239302277501 0.788906795982144 4.24355243723306
3.28918533518044 3.44382101606301 4.21524639096357
1.08342607625939 2.95408785779528 2.85395034148387
2.95283514194744 1.36185052963572 2.77810018971578
==================================================
Total energy (eV)
--------------------------------------------------
-89.8370735264348
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.147898847031473 -1.57003558093252 -1.00935482180698
-1.36541013697533 -1.74991678267547 1.27307193353420
1.32300552573815 2.89080235233218 0.127841362636749
-0.798132947608618 -1.07298958162822 -1.02973538931995
7.516763410316310E-002 0.871581243731644 0.642800018081766
0.566419198582119 0.330408840340741 4.545581872895009E-002
-1.57308204112254 0.775861650922534 -0.828063180542577
1.14849762488828 1.72736361553863 -2.29219657954970
1.83820016406758 0.143558937422911 0.603929828615593
0.759859832346969 -0.387532511470296 0.575007768622315
-0.650195865742040 0.880918677793161 1.04426788211239
-0.168144542441901 -1.66628880021441 0.668440687121461
-1.33835476475917 -1.18368353267335 0.179581241558329
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
146.533494433527 126.211158339361 205.262463681900
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
95.5080134162511 -20.9069267599169 -35.1644867638988
**************************************************
Configuration num. 313
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674375E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32018513511223 0.278213254277882 2.703267888095632E-002
-2.432691119318156E-014 4.25224184401739 1.792302210883696E-002
-1.889561243575009E-014 -4.719070406945189E-014 5.34984584547231
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.57766180125245 0.173394097994914 0.152078214744675
0.425919121652878 2.00378959456236 1.48397905358135
2.27128921754875 4.01107064429502 2.82170734866417
0.232929301779315 2.06266375089277 4.24251618234651
3.89794307174481 1.38646607617602 0.217669884611451
1.59806178326810 0.700741248047048 1.43341800779482
3.25000593603177 3.54279400278432 1.44376180287805
1.17405595589008 2.84741194030845 0.162480254478347
4.01689504171629 1.57807588143165 2.85297221566067
1.60149147762742 0.799382391668861 4.23454091653142
3.23482550272967 3.54173821285462 4.27458561156178
1.16931978868809 2.84384810226723 2.89819893211359
3.03169959192449 0.925660871157584 3.06640149952141
==================================================
Total energy (eV)
--------------------------------------------------
-89.7729376798247
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.924494271301379 0.437662121071333 0.254422070989970
-0.371266870791137 0.640424642934004 -1.21427625953178
-0.833980729139255 -0.111019630403241 -0.245293936336936
2.33839422508790 5.324541372145708E-002 0.754962517160605
-1.93449366316068 0.137699463985319 -0.413208233465629
-0.671869474488063 1.47246512739685 0.762083556163695
2.06298867560471 -2.08934561256792 1.42532621059493
-1.36322372544330 -0.349530185653106 0.447440028571909
-9.139231157007610E-002 0.588618704966936 0.533005731218600
-0.465170189714341 7.684300336790506E-002 0.263756571383739
2.18168338784615 -2.39437098218503 -1.26919511157736
-0.696204358171153 -5.907387262614220E-002 -0.776682113211230
0.745268425174138 1.59810254664507 -0.513307651986633
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
144.734017498064 169.037376201311 100.645706413201
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
36.7245564175814 4.20529849991793 -34.7789141812876
**************************************************
Configuration num. 314
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674375E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31898768244380 0.298022722048567 9.018307937914562E-002
-2.648441751698404E-014 4.24818641982228 -1.446064346133765E-002
-1.853774759058153E-014 -4.881096842605249E-014 5.38839263814921
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.67724487033949 4.33675357749436 0.131405523295000
0.293332149381663 2.01523360352186 1.48347734214717
2.25890181673793 4.09957983295484 2.78015599558242
0.415361517569180 2.01482502170035 4.22947239412355
3.67434909169160 1.47038115565931 0.146869653717885
1.55101965851313 0.644860724100854 1.29107348614685
3.37816737210559 3.51411811992272 1.50523437737019
1.02761183935737 2.89161256137245 0.202443617636058
4.14488637397053 1.39125935383536 2.93204919229074
1.59963808390757 0.726834898868499 4.25228962006619
3.30258709713745 3.57015580305054 4.14479273768482
1.23366001182774 2.81877259036505 2.81995843317398
2.85099039483019 1.35990067344090 2.69890987012409
==================================================
Total energy (eV)
--------------------------------------------------
-89.9216780084212
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.65190214582109 1.11258290327342 -0.958338974336599
1.67968876645030 -1.07551960822068 -1.44171883709648
0.357907680848140 1.65831007282230 0.576349499565423
-0.715424407289587 -0.500853347835807 0.108619323283581
1.39817026619475 0.495642031937910 0.790680322556799
-0.298694113122909 0.838604945077163 1.23603300836239
-1.29021086842034 2.749298398982196E-002 0.819059092494135
0.734277965770916 -1.48057224745412 -1.70188504981733
-0.242591975897553 1.67847853287018 -0.350276953513633
-3.319953961264378E-002 0.154625671244019 0.454969675517789
1.26871126566720 -1.89134139015537 4.440983796882721E-002
-0.759357827988857 -0.229554224602527 9.952936694368755E-002
-0.451733423790588 -0.788136926706726 0.321781741768250
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
91.5939642752081 16.9294293595127 2.43075025330031
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.50733307074508 36.5715302337773 -61.6452479938952
**************************************************
Configuration num. 315
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674375E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.32205672612386 0.305174290664062 0.128067307359054
-4.313620549173827E-014 4.25394197501979 -2.934894029215712E-003
-1.843239931723623E-014 -4.901643242961756E-014 5.38984375243837
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.61907399801108 4.34642201351195 0.187187518531696
0.318429450617534 1.91714950622455 1.37146782981226
2.26042989044714 4.09700231432401 2.89093361117592
0.418142379652861 2.03318349802460 4.10145301228803
3.70023041615153 1.38791472028055 0.194163885088905
1.54664163994296 0.640807769477316 1.41189856478347
3.28640020636969 3.43197481323759 1.58952636992651
1.29526621531461 2.66085949745997 5.431327094076867E-002
4.11270350751666 1.56028642232068 2.91306653380196
1.49319508545200 0.560746234715790 4.31337667041436
3.40358555055600 3.54506708830449 4.28127518907663
1.29631815720029 2.75603241865175 2.86993599229816
2.70632980351774 1.42687288551804 2.92428716344219
==================================================
Total energy (eV)
--------------------------------------------------
-89.8522201773899
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.732978370598395 -0.735817416640744 -7.443970624635658E-002
0.792070751438169 0.671950509052156 -1.75544639363985
1.06443875462182 0.493735647789746 0.233727941397002
-0.451247226921617 -0.569901276208693 2.87250992159077
1.36858486887104 1.30384657762524 0.604948079193376
-0.109726086094597 -0.527152190131305 1.234018929891231E-002
1.09878051451667 0.781689719974084 -0.873162296235573
-2.24865835693602 0.140130345590641 1.66437220632943
-2.06242316515164 -1.68548054694941 0.124671097593284
0.348704388186549 0.451922890005476 -0.373498708021916
0.141850346559401 -0.479263187720554 -1.01085856611619
0.433447598456690 1.14233310944031 -1.36603708913006
0.345521571248309 -0.992509656840790 -5.731547856509588E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
24.5692805706497 52.6051694777215 40.1287375600239
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.37725793297619 19.9377127889525 -85.0841020070472
**************************************************
Configuration num. 316
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.733332017674375E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33354451902390 0.316236978369762 0.106685654454665
-4.969369546756638E-014 4.27903064986903 3.810675676444959E-002
-1.853837117194725E-014 -4.940486524723837E-014 5.38523010158549
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.58624670527370 4.39019850466701 0.145126154164863
0.278552909490389 1.89447477135704 1.28649182452745
2.42036322354340 4.02928802944642 2.87692649828127
0.425908802052733 2.05240358930338 4.18012012936614
3.81680967763750 1.37511461310495 5.43516719221370
1.61545309468359 0.682453661643713 1.44951245122295
3.40152955510919 3.53623038049282 1.51443902196593
1.14325465814267 2.80054903361837 0.131758202889914
4.04830748764392 1.51808130052522 2.92057031853994
1.59797650661915 0.739628647885097 4.34336707761884
3.36338163063819 3.47388052106100 4.26417519105552
1.32730910761545 2.75562882666920 2.92732457156294
3.02303869863889 1.26339922759058 2.97234427147186
==================================================
Total energy (eV)
--------------------------------------------------
-89.9109382851316
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.887274893725527E-002 -0.312240682648546 1.39411168011398
1.38431286861886 -1.252021596329329E-002 1.76081225402782
-2.10205914117621 -0.584944037539200 -6.247487344068352E-002
0.324163319049066 -0.846055444717853 -0.755965713098295
-0.487691654559924 0.412714689297082 2.29138504271113
-0.192184655388710 0.144124202946267 -1.22180325230584
0.122897487117219 -1.00145470723184 -0.523593404631912
-3.874894863306957E-002 0.176501443259296 0.724737828389872
1.91905669456875 1.60879802867966 -1.23003875876376
0.158882125565354 -0.610786667892862 -1.34881893028563
0.245656231525533 0.194923963503207 0.188250495514088
-0.121576863250875 1.17566096490585 -1.24449264302001
-1.26113830024466 -0.336008876655732 3.040455617853813E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.2890248233194 26.2146522884451 115.668175739295
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.69573950274573 5.43993723152701 -45.2832376149470
**************************************************
Configuration num. 317
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38227830071770 0.264609409271061 1.481041736610245E-002
-9.825779540082010E-014 4.35096944651216 6.740964219848561E-002
-1.454109969152867E-014 -5.691946697079532E-014 5.43780361000404
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.80192251020119 4.51592125136307 0.184325797479268
0.512401614014442 2.01349476842116 1.44712959643105
2.44341747042437 4.02789250776640 2.96156024091807
0.516774773960224 2.00153720115027 4.27104369666317
3.98100182380854 1.34412640136368 7.566110487336822E-002
1.74620794193662 0.849415978920821 1.29870150370190
3.32573878837139 3.37248104430087 1.44916495972509
1.11138994153620 2.99593977904317 0.178832768436147
4.32348887517280 1.45328784774001 2.82670303255792
1.80786059563215 0.818496965356704 4.20316444285376
3.38773674591688 3.51015672376458 4.35896205847265
1.19504196053821 2.94898059121956 2.94934799234577
3.39702118575812 1.06159986582230 2.76106551437397
==================================================
Total energy (eV)
--------------------------------------------------
-89.9314057799125
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.59646356857239 -0.933362611139957 0.342417709449442
-0.279589724919119 1.50341184645626 -1.46512607957101
7.299180511389135E-002 0.493438972980868 -0.552983111110805
-0.180904363992544 0.893688240335677 1.21455116882604
1.00162315214257 0.801980244767078 0.407230401990564
1.05831088430245 -0.824411384753552 0.555287634618549
0.472815997984014 0.524623187285142 0.924419138526674
-0.204995143161044 -1.49537210998083 -0.751063872569210
0.812728334253258 1.22957086577831 0.740755159355161
0.237669695246795 -7.293218462504268E-002 1.21894676560988
0.448620413148109 -1.24752692319132 -1.55303742407420
9.060415430456581E-002 0.118587528476015 -0.920526575884468
-1.97210719598782 -1.02973457671572 -0.160996707570715
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
26.5659423417146 -91.2010711069098 -53.4177123217458
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.0414994769654 -29.2608427880056 -5.79451365832109
**************************************************
Configuration num. 318
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39017152995142 0.249354260624454 4.883576528090598E-002
-9.815458276777742E-014 4.35746059689173 7.234112811908974E-002
-1.461381653377204E-014 -5.795820625330848E-014 5.43992926974898
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.87832117973776 4.46859420142533 0.268825171491629
0.534278796093557 2.06098314325522 1.49419966156503
2.44374969688876 4.13188071292453 2.88632796592799
0.487391283214867 2.06939696304960 4.27712847058000
4.10723270541913 1.25530652489738 0.236776894965442
1.89774861359291 0.916074680902870 1.54667446776506
3.41237841512943 3.52103095684361 1.56022137706386
1.11057927690751 2.96579788856194 0.184329403363829
4.29569716644473 1.59213956546314 2.90665006816453
1.82737867632879 0.893650300887152 4.41688484498404
3.49334381369468 3.50638210773812 4.28948809776668
1.21444992224943 3.05101466608016 2.83551185681709
3.22622297624769 1.01408921540954 3.13864993784973
==================================================
Total energy (eV)
--------------------------------------------------
-89.8779347441955
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.67403921623950 0.985554038794795 -1.46688772070828
9.675968768754792E-002 0.123210122775453 -1.11033487638112
-7.295417621334328E-002 -0.137719620138434 0.649806821606674
0.509893868759959 0.380271758524449 1.11811978602917
0.252191307993955 1.99980289325522 -0.222216297170261
8.335477262930970E-004 -0.847629604731084 -1.22753339355183
0.284915875080898 -0.950052061064309 0.113235910434655
0.648821267534761 -0.195983547739529 -9.313280342903200E-002
-0.470076435042267 -0.939287204452909 1.07879616964865
0.503382514444718 -0.954275768550719 -0.495798872632050
-1.13757488883830 -0.134678597429781 0.893883244505361
0.531383256609805 1.509432406358925E-002 1.07898679999849
0.561397951215892 0.647024839370181 -0.324442480658341
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7246771227625 -103.801887432962 -87.0194743781888
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
82.5058523714546 -27.9684824303452 -59.0823032434160
**************************************************
Configuration num. 319
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38994558540077 0.260649538291911 5.957096359204900E-002
-9.581897513860870E-014 4.33671418033148 6.451089890583900E-002
-1.467685265944463E-014 -6.307715039985529E-014 5.43835277043563
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.81912345481426 0.182626854082670 0.144695885714514
0.511352582746697 2.10728155379910 1.50211322546396
2.58269538464298 4.03450715025294 2.91554336452820
0.617132768422755 2.05560832466435 4.39665559735682
4.10018583409285 1.42446232771506 0.179869358560856
1.76883703704769 0.833720585803792 1.33354688638393
3.45738019835782 3.45533914584246 1.48506976914210
1.28699956971748 2.95430629592483 0.255603499632050
4.37098068032168 1.56390997379241 2.88117394519510
1.78269450383928 0.835234275266972 4.34399213668189
3.50518239358956 3.48212842889123 4.27530029303466
1.30681404123949 2.98783439920676 2.88386427261991
3.38768839667112 1.21186483759330 2.95413062504782
==================================================
Total energy (eV)
--------------------------------------------------
-89.9069922852509
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.865450332191385 0.194828749941187 -0.156518973204411
1.66277540132645 0.210142426900197 -1.38443545629208
-1.02658533021927 1.29831915715875 -0.678677309076068
-0.460268828932370 0.761152977630751 -2.04831361931214
-1.59425622239127 -0.788216880562710 0.288099082400194
1.57905406835727 -0.695980968309615 1.17781099229948
0.401920148123085 0.501812350139436 0.353399463468612
-0.431775816004435 0.228403133653946 -1.46503394163794
-0.503355134374481 -0.291406127705760 2.38258506235075
1.96277618402942 -1.00842258627174 -0.235132404803702
0.118498904739192 0.355524935268307 1.31552322590811
0.298049583824619 -8.502001620758379E-002 0.781736841814577
-1.09248799580166 -0.725096965312199 -0.333318504050665
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.9925993052726 -80.3597300395556 -3.03287693089394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.2498106477416 -45.8673503099545 -61.3401530434001
**************************************************
Configuration num. 320
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.39986466734979 0.289483343460709 5.491840316385082E-002
-9.502688892625399E-014 4.32878117964353 3.122336036313150E-002
-1.471270459817144E-014 -6.402820997056278E-014 5.44707431225770
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.82920581163235 4.40687392182138 0.215815081686458
0.582285875978391 2.04022083932520 1.41850683336128
2.58257381220012 4.02489907279926 3.03791017735619
0.558505820675259 2.03084282504261 4.25787867340978
4.09933340869594 1.33464960377150 0.188108934003907
1.84272230854633 0.913883510502860 1.44127192395121
3.50609066654011 3.49990340980330 1.49398763969004
1.22581132490378 2.94337461406014 6.265486879567329E-002
4.27580832309116 1.63034179078295 2.92481166892982
1.99370587163562 0.833209430740992 4.30190797232807
3.59876729691533 3.55659987025620 4.33617478141262
1.36090346104885 3.00897088404629 2.88859131236576
3.07099869037633 1.13549524021345 2.93056115529677
==================================================
Total energy (eV)
--------------------------------------------------
-89.8787279624307
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.258623553618348 1.93873299965459 0.889836718768210
-1.08488748444858 -0.126154036837099 0.143083062740446
0.858876218929203 1.10018386203393 -1.57044503051180
-0.182851850954655 -0.547427871190686 8.284771346572489E-002
0.695044251206047 1.29376563683110 -0.317048223478644
1.14520461717173 -1.63178873189113 -0.947727570490861
2.985727426719734E-002 -0.240711046357804 0.935815055088878
0.887243772224597 1.330344438701611E-002 1.41678656130050
0.426122078767682 1.632837635924280E-002 -0.312076254770739
-1.93265744945743 -5.531390179615698E-003 0.771526615539810
-0.566994210984681 -0.986466093516312 -0.308088603716842
-1.19325565234598 -1.42925991726799 -7.516455941223400E-002
1.14672417239458 0.564138156641837 -0.709379818802723
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.2550167564923 -99.7422553577392 -60.0353484347339
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.05704243149762 -0.798289282540058 3.97883255305479
**************************************************
Configuration num. 321
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.682329847369782E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.42261938442465 0.208867379015300 2.055724896146359E-003
-1.248627961304985E-013 4.16252627321394 2.360971681740087E-002
-1.974092450514922E-014 -6.548041074472779E-014 5.36182996033410
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93991035163505 4.26110497842098 0.350150365089110
0.774111660089180 1.95992303083445 1.60006830572603
2.80533999240075 4.03288144670328 2.94569331825492
0.782557891749121 2.05846961787090 4.33102294102128
4.19752346271486 1.34940898860900 0.284548750113178
2.01586928989047 0.803520848847279 1.52473648446803
3.70917033700759 3.39081126303412 1.68202461739642
1.42015148926121 2.85281309783434 0.361135471276677
0.150479388809869 1.21165205479681 3.01066438219006
2.06077353743613 0.838579679926983 4.43558333871474
3.66115179699346 3.41834602767179 4.36666231733004
1.63922550746613 2.87252944222175 3.03083521000791
2.96401164948886 1.36736641793616 3.02191451583724
==================================================
Total energy (eV)
--------------------------------------------------
-90.0813482728386
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.46961544490966 0.117732683553761 -1.78887848552316
-2.37932471907353 -0.267775169680261 0.615411316774485
0.401792955518561 0.397013930754403 2.26501066455797
-1.47034456835740 -0.890669919978309 1.17243003582727
1.47159935605293 0.656360611927124 0.850320979373520
-4.862995316926271E-002 -0.823118094326635 0.454753864577494
0.364788786156202 3.333591086402463E-002 -0.533532998262091
0.880913035642882 1.12308498765799 -0.979065185678777
-0.103598534434551 -2.604145654822933E-002 -0.771128318898493
-1.20831719186083 -0.134442019675502 0.213099817339311
1.28847120678748 -0.641692088243978 -0.779741803086028
-1.51012321257610 -2.018693013814465E-002 -0.794796362772055
0.829919977520516 0.476192965250166 7.305116468022281E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.6635021992833 73.5865139967091 94.5674713616005
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.0189363866623 7.64344634566836 -27.6873280963561
**************************************************
Configuration num. 322
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41954243914626 0.227762122615942 2.166699833270425E-003
-1.214612033090255E-013 4.15960807332871 2.489921824905585E-002
-1.986959184220336E-014 -6.531867395249603E-014 5.37647144098359
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.03402249968088 4.31398275319507 0.267559110914055
0.728656856837030 2.00543137692347 1.58526974420739
2.82505907486857 4.03689729895999 3.02041382061961
0.804246420665538 2.03400885970411 4.34406783703084
4.27122059193929 1.37042137452380 0.339488786066291
1.98914300905276 0.837056197066070 1.53373658229800
3.77635567740728 3.35606273222881 1.68583001689034
1.50268068946899 2.93551935418276 0.348719673427812
0.265226310291593 1.19933980355213 2.97590874328378
2.04571727648165 0.849988437006924 4.43396575134805
3.76174777532333 3.37275093288694 4.37847256781855
1.58260685821160 2.88630013439336 3.04034454034541
3.11106484389517 1.42015578577594 2.78014779750707
==================================================
Total energy (eV)
--------------------------------------------------
-90.1043125025931
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.758007112797348 -0.291056444117950 2.41190875212364
0.614986728034853 0.773870798010550 0.337017128992739
-0.575240841923764 0.277112154005377 -0.633806426271898
-0.228750722591013 0.511837662590685 0.999418339116062
0.325689445187540 0.125270620177314 -1.05680664085985
2.16733039142359 -1.66099986548711 -0.871482977733623
-1.33916776997577 1.54808991917434 -0.195417024174382
-0.478994101412415 -0.961760500442993 -1.00700423531669
-2.20970140931616 -1.12102879745533 0.872774727387156
1.38238581693179 -1.10750022982355 -0.115659104491452
-0.459161551477803 0.856729007796387 -0.760991273266784
0.983856706186893 1.57426449034075 -0.430518481366831
0.511335762293053 -0.523047672006443 0.451785132625768
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.1673644875410 16.8738457667505 55.1871011425676
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.1587101112218 -4.88964764447255 5.06601868974824
**************************************************
Configuration num. 323
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40428905171937 0.238731125583472 -5.560718732482328E-004
-1.153380973762957E-013 4.16822528377464 2.598076850711648E-002
-2.007115918923285E-014 -6.557432085843481E-014 5.41209763832715
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.07491738351993 4.27997304392870 0.290155225583548
0.761954521019573 2.00495837696646 1.58617371504152
2.81737461908070 4.13313050842911 3.03721683309043
0.856436388142430 2.03987192177929 4.40657371387694
4.25570528302855 1.40298473364317 0.350194670559152
2.01887106427653 0.726451677564542 1.57399548040423
3.77762912899401 3.38547923975827 1.68364775973589
1.63542468875923 2.75272412387930 0.333184323644575
0.156846978559910 1.16071063542561 2.92441589528453
2.03793159025243 0.764727272367591 4.44665031699255
3.74619634245043 3.41396898141158 4.40137387096919
1.65644276099910 2.86368569449750 3.04697989323928
3.43053055247863 1.48549656900828 2.91803464047020
==================================================
Total energy (eV)
--------------------------------------------------
-90.0597547685898
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.18247877566393 0.291243802111829 2.14548132859453
1.00577085259717 0.183892387120666 0.582833761874694
-1.46652658882666 -1.42275193100881 -0.855138497013395
-0.588924059550463 -0.303974134438354 -0.773878430261581
0.362667050250779 -0.292972045440291 -1.48878271031956
0.659059335916034 -0.263543880534705 -0.861052846108566
0.283089314175034 0.638620770926139 -0.476313210440825
-0.888151667863628 1.12360135503270 -0.449243780369970
1.89050899230427 1.34115742982333 2.15292925348407
7.596314429045337E-002 -0.371752976413140 0.304772634501641
1.52904953695682 -0.409180965184340 -0.552676550507653
-0.711201179313403 -0.153665396229329 3.184116837253492E-004
-1.02510094329802 -0.361713419213919 0.266262453064693
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.2535021468897 58.3905287803161 34.7652575831056
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.31793925948549 -7.88142221208949 -22.6537882610641
**************************************************
Configuration num. 324
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36832661330423 0.318881250423627 -3.498407208240525E-002
-1.220542686269639E-013 4.24837836842829 6.604985837670571E-002
-2.053865366831593E-014 -6.557476643504728E-014 5.45403394026812
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93772581415898 4.43475892154783 0.174859228019287
0.700172744287159 2.00205650481030 1.57484498644973
2.68555910173637 4.01267418579103 2.85118713088659
0.626844600145696 2.02596958995743 4.43641307313166
4.08664894836707 1.50046577137403 0.164535204615975
1.96608962626767 0.795604969313723 1.50214761264412
3.73716772250664 3.53634886101314 1.53027599410426
1.40936662312040 2.87009500053811 0.190906673650218
5.531992707120021E-002 1.13967353409701 2.86200759039463
1.86706750837940 0.787011722330081 4.36701964079118
3.70287661892342 3.55664377499374 4.19680321096879
1.58606589303113 2.81093576610261 2.99053043852728
3.28029112810783 1.07379018065973 2.99966342561997
==================================================
Total energy (eV)
--------------------------------------------------
-89.9366970844826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.687931860402404 0.105657259826083 -0.116737714743950
0.372866904699712 0.501918600132419 -0.444368797751258
-1.19000820101684 -0.648666891672531 0.437983036994418
0.680858414065872 -0.778977135301027 -2.94752696516655
0.179368540462600 -0.480479042722100 0.137986953257647
0.442543314239291 -1.05683680219888 -1.76052580469126
-0.941038410524723 8.763072909530314E-002 -0.432992180083117
0.370393569239076 8.510207261595511E-002 1.68301505396563
0.734511933906371 1.84799077662082 1.73249419965709
0.848438194467577 -0.722870201248291 0.809774256999708
1.639830069580266E-002 -0.530960797287043 1.90176924804473
-1.13696464892570 -3.364697843346608E-002 -1.04734471808471
0.291573246858827 1.62056347964201 4.618559199988056E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.4297913333874 24.6473612540298 -46.5062970162668
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.24169667535189 -22.9656485943837 -1.36828414678124
**************************************************
Configuration num. 325
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.38298003626477 0.279376437385856 1.309498957410260E-002
-6.450079878718341E-014 4.18237015457852 -4.396142848448584E-002
-2.133630482367805E-014 -6.273727638193870E-014 5.49712552372043
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.89916966376656 0.200029147324862 0.488902580931193
0.683111852513451 2.01220471540997 1.79672540699323
2.60992647537245 4.07969072156952 3.18797009087791
0.668154163524085 2.07626446180869 4.64884266153658
4.10894289736003 1.40253343853289 0.379359515075525
1.94458087673230 0.780850852112764 1.68618364613125
3.62109776748650 3.36802840627467 1.80269245603196
1.32524415286326 2.85261277407544 0.473508275111633
0.204193198023907 1.21612304815528 3.21991653511421
1.92576351009888 0.814369126314139 4.65575069137292
3.59063371061687 3.44410701911020 4.53429664960565
1.61410521387181 2.77531380860010 3.18009885383643
3.40136481484425 1.37654122945314 3.36809223495269
==================================================
Total energy (eV)
--------------------------------------------------
-89.9943505531141
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.18134977132154 -1.33031363511184 -1.82174459467016
-0.439456203563494 0.286326075426746 -0.537857304723467
1.05134936820082 0.445856941254903 -0.184739984126749
-0.403761283074479 -0.849914760065186 -0.803265203179826
0.777286406809142 0.136161719376172 1.19506938944665
-0.724758691763887 0.292495547970717 1.34520612013428
-7.431065583594826E-002 1.14567056277521 3.475705540509380E-002
1.03533649949289 0.791209429145399 -0.311014101917719
-2.02171733416531 -0.624278547723717 -0.139894626926218
0.187144523419747 -0.613115536485370 1.18062026025047
0.896843763917491 -0.231593723374430 0.741102283272561
-1.21937530427548 1.52296595027188 7.551849235249616E-002
-0.221114815349306 -0.979989923823986 -0.784509944478701
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.3565547117863 54.7242743652650 -54.3845255286322
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
49.5658062357921 35.4560517741710 -27.6689627463297
**************************************************
Configuration num. 326
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.622455148383615E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40170475117594 0.201441296508050 5.072600425163547E-002
-7.752678353327702E-014 4.22380227429217 1.508977103288311E-002
-2.094226730017596E-014 -6.374787845519941E-014 5.50670627627190
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.84374476275075 4.27979138858227 0.605497459757097
0.641063480548434 1.98672083057454 1.88171485116902
2.54648368342205 3.92201232983840 3.31462054118026
0.555307587225705 1.98776125637639 4.76166055988410
4.11369393850450 1.36419887502129 0.539983261480117
1.84059787668365 0.607824259382799 1.75032371766883
3.66082049715349 3.46230624570042 2.03957192028604
1.41103276398922 2.79262270415816 0.501378535721967
4.38079224645401 1.32901307072063 3.42503366169750
1.83270768033780 0.685405392542540 4.78700799966280
3.55142225114064 3.46595658019784 4.62328438266287
1.40069123505948 2.77991747273376 3.19725435476498
3.25439612597558 1.26604221176050 3.37276491547643
==================================================
Total energy (eV)
--------------------------------------------------
-89.6550041596083
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.303247636488360 -0.286653061040250 -2.44566035732092
-0.504464680503107 -0.894170771040571 -0.461865324711558
0.428047669646688 2.78344330986438 0.215901572556895
0.849719322575197 -0.548193168182345 -1.27830389131006
-1.21214181603937 -0.425473247827492 1.58397063844807
-1.41524912004952 1.87759637210988 1.73530088657493
0.224631175177753 -1.20259240205248 -2.07817798373159
-0.588483830479913 -0.135844990703688 0.819492338473232
0.531623946891021 1.34895790981450 -1.40775087484345
0.149802178878283 0.263884141715314 -2.544476958382499E-002
1.62717882672478 -1.83706981192390 2.26398336478217
0.211935351975116 -0.148459700031001 1.30989972481943
-0.634877684853406 -0.784181611683708 -0.227265724560429
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.4990124708438 -7.76918224479113 -75.1470565583111
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.5464663180653 21.4527430385049 -36.5943675705899
**************************************************
Configuration num. 327
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.41524343907864 0.423856593291529 -0.109202588665717
-1.099358785443902E-013 4.29805610420633 -0.159161715062028
-2.346285806742842E-014 -5.728271905417521E-014 5.40908046761447
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.56728417858795 4.22343146342096 0.379458685758569
0.313727435342963 1.75957691564145 1.72237542460181
2.36061747228240 3.95763341850619 3.01099312412122
0.403844197211322 1.83073611678871 4.61695935973324
3.86021406757767 1.37719985925862 0.367559419906336
1.68546359767072 0.628050840439404 1.79573499831793
3.35092932630319 3.39335739410531 1.76764259828099
1.17507738323962 2.74112712228702 0.453360060468826
4.34016355318312 1.49035832631293 3.05716695859006
1.63432703558144 0.595602317030987 4.64680090707485
3.41103316914054 3.47364542877938 4.44764485907971
1.28041605292395 2.73942971578844 3.10991727778582
3.20112104768615 1.02638198743106 3.28528513381949
==================================================
Total energy (eV)
--------------------------------------------------
-89.7966431367081
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.419902414800561 -0.241227482455473 -1.48903458904789
1.77142327920240 2.37556763970089 0.854839403894267
-0.497088720930210 0.772538607260069 2.33693452670096
0.388870375111136 1.20658923863062 -1.58217207638619
0.419537889309494 -0.142001835659814 0.620073584853674
8.620768025272268E-002 -4.620666161006125E-002 -0.909377750811975
1.24891543361642 -0.197778186204499 -2.20946025319589
-1.07709084784987 -1.02461933859515 0.271514371700658
-2.54729171973338 -0.977297524894079 1.27911051332375
0.248631130281957 -0.182557007221729 0.713739768998934
0.397412724607037 -1.18591656661199 0.146155241113375
-0.806856487724237 -0.116110302878314 0.286402122634146
-4.978620920600594E-002 -0.246848956955431 -0.321592854527980
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.0754706533383 -82.1374391114078 -2.41392255890276
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-96.7897956974680 84.7246025217722 8.74111707018431
**************************************************
Configuration num. 328
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.40949725116903 0.411662796242552 -7.769544392854531E-002
-1.534675078317865E-013 4.30791173562224 -0.163721403668636
-3.177962821599554E-014 -4.662315709191308E-014 5.41275998078752
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.52586880219125 4.19849118344660 0.350982242342017
0.439869449178571 1.82388250475452 1.72780507026615
2.41046864310713 3.95651023990336 3.06754157025023
0.330904648005960 1.83742773719074 4.57551626836160
3.93648257254085 1.19902583386894 0.458752541180738
1.69411665493369 0.619540613588818 1.74767053498529
3.37810689382288 3.28596015621109 1.63203225689504
1.13394272374372 2.75098994020425 0.437601014553068
4.26280080199470 1.42220261252426 3.12615728313498
1.59356042111505 0.532959201849069 4.69558079619591
3.38361671086350 3.37385826274675 4.50898612416924
1.21352747488735 2.78658658090845 3.08598783350877
3.27522857823573 0.967252966190072 2.94678327966484
==================================================
Total energy (eV)
--------------------------------------------------
-89.8633040287118
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.97381081994283 -0.344516671820922 0.235693346899696
-0.913856643730898 0.102609836103050 0.450885386373019
-1.07596352457451 -0.988471139795757 0.285038944666132
0.792221605889899 -0.252160420109540 1.41831051660812
0.170648184607424 1.49723924082256 -0.391168759479616
5.599146596124652E-002 0.154990057626801 0.880018978095690
-0.721291132486711 0.795120027199943 1.04217962011815
-0.228524023704445 -1.16627476613284 -0.605035381170017
7.317090363707299E-002 0.942090952102677 -1.30110687259635
0.776847403430143 0.757699355578054 -1.55426762866903
-0.294409265706433 -0.681537462055385 -1.45155326200944
-0.354318461894739 -0.836925040435096 0.289151335648750
-0.304217045544092 2.546147812579556E-002 0.713585851941480
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-80.7479420401614 -125.575908313843 4.99601791777794
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-101.093262431949 98.3413897239475 16.9263278181232
**************************************************
Configuration num. 329
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33227750505416 0.292333865154029 5.187246422148063E-002
-1.157056575523763E-013 4.37599840415863 -0.103116748560629
-2.865284361635943E-014 -4.390691252978034E-014 5.36047265601997
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.57412019363813 4.06683895236626 0.431833015359102
0.363837786163409 1.65042593730406 1.77952192313378
2.30143432862060 3.81834856342795 3.16502338077951
0.447902659034292 1.70804246925384 4.59350210585100
3.72273016078413 1.15961641348934 0.659365816073501
1.54733661153907 0.348197737127735 1.73102467757353
3.33341665741727 3.23335197225409 1.78579740227068
1.24414260676503 2.48275803698832 0.500383771998884
4.06107310089469 1.25449780171654 3.26974528072816
1.59480874981331 0.358292510414086 4.57829450660733
3.45019093676461 3.46324221520684 4.51326407235263
1.26462318940947 2.56879297271297 3.21988505974027
2.88793503933330 0.752668291897361 2.93087631515055
==================================================
Total energy (eV)
--------------------------------------------------
-89.8246092515406
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.218586391755470 1.11355145254701 1.32623683673030
-0.247258921529674 0.694144036995584 1.04446875846396
0.928419149735895 -0.527901798948457 -0.645259329083756
-1.26867869861105 -0.237624705133565 -1.15924855346055
0.761093849868302 2.159117641669194E-002 -2.00644374592246
-0.407645414904621 -0.343810918310700 0.323097882192189
0.300618491838058 0.245486148551862 0.571807021315198
-0.603702750505142 0.208311517537453 4.008480255411376E-002
0.102310507254274 0.972740165028220 -7.927060176833943E-002
-0.298571980539754 0.266171323954888 1.26197424531910
0.357774450818632 -2.48885082819043 -0.575165059391394
-0.543831691826327 -1.09377676970786 -0.568719361223981
0.703008642545970 1.16625178559693 0.464387971318012
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.7983880653750 -65.9745993438432 12.5093162697389
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.1811578035454 97.9847013288465 -18.9767830853117
**************************************************
Configuration num. 330
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26105572505440 0.346288001896379 -1.268842433802979E-002
-6.172156802778709E-014 4.36491655371680 -4.494092008667191E-002
-2.754476095978214E-014 -4.750517034300028E-014 5.45201375867862
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.70861258799468 4.07071069439309 0.430985609284481
0.517916701708625 1.81792868850326 1.85631485129551
2.38135366948848 3.91713386746753 3.08334951754638
0.425537513548017 1.61312967745792 4.73290360910793
3.87768179473026 1.10770509819561 0.557131112202465
1.81412867720023 0.440351987663815 1.81566805745148
3.34878861517956 3.16125572087388 1.79656053244007
1.19053679767369 2.55384873700061 0.483070900440839
4.22253050865260 1.27811195761023 3.28367928164600
1.82454585501367 0.434371103680326 4.59621166803954
3.34648962772746 3.08579896453915 4.65661378240124
1.17546965477039 2.73617740565374 3.17615495373228
3.66502928919123 4.56722858530318 3.34000196722314
==================================================
Total energy (eV)
--------------------------------------------------
-90.0249606845541
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.747488274303205E-002 0.628665401777080 -9.388322158160560E-002
-0.373770494661990 -1.51062052643021 0.844627133154345
-2.07585524423951 -2.44243778183796 1.61872852179992
0.571649498857726 0.894636526830328 -0.364736877273779
0.652058872667319 -1.12164640794118 -0.202576926410901
-0.712077457524472 1.24758781799571 -0.812331698715495
-0.145678252455698 5.692638201443971E-002 -0.730932561333208
0.638713243309664 0.177162114498961 0.277799056345492
-0.713957041280542 0.346367879971874 -1.53054049843453
-0.445059291889120 0.539760876618282 1.08974341589263
-6.204812676602393E-002 0.458483112344957 7.145737820265637E-002
1.31296644915719 5.716572403567442E-002 -9.199911975273201E-002
1.34106918561176 0.618550661095077 -6.965644424325453E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
92.0390861113147 -59.8706714661829 -6.59081351496027
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.7951396094103 27.3601554952932 15.1107566308605
**************************************************
Configuration num. 331
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.615262410147274E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27187898444535 0.346896161004729 4.545713939638710E-003
-5.869294880359680E-014 4.35335405096356 -4.927168706374044E-002
-2.745525818824500E-014 -4.783471654153658E-014 5.46737168008032
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.81878897835518 4.12927948845548 0.477731202261539
0.576138703321529 1.71307989363655 1.75504815538650
2.37530000308988 3.76608997260017 3.10609380574363
0.513245066676647 1.68035152358699 4.71887625085096
3.89657232337654 1.10428999633527 0.567872862060899
1.83147260699552 0.471882408976922 1.79417256346132
3.42759820456179 3.18679004599863 1.70610938517339
1.22960111533728 2.59844260548676 0.467285249116881
4.15374408516143 1.27377420930855 3.17332388960328
1.68657116316002 0.338618986619353 4.71318397928217
3.40865968595731 3.11715951906121 4.67866686946627
1.18396247018084 2.65389741801352 3.11417981952023
3.87570734363790 4.62299289544644 3.08890701654939
==================================================
Total energy (eV)
--------------------------------------------------
-90.0024113613040
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.33534220174467 0.466421136482790 -1.79284116908750
-1.06993765947384 -0.397322678648976 1.23442161634109
0.646037294667881 1.00689138219461 1.24585885983344
-0.762367469850388 -0.781654531126261 -2.02985223524639
0.943046823274668 8.167388397653633E-004 -1.01381215788702
-0.225305824628181 -0.154549464587393 0.160254723866263
-0.170415991008385 -0.669175312315429 0.956094536009539
0.532137433741284 -0.948551548391748 0.142858138312860
0.201999451764278 1.21641360264094 0.849127787589598
0.989635205657860 0.900589594503966 -0.537138030839492
-7.245186440970203E-002 0.237905463938102 -0.374895215807860
0.755491890418822 -0.483100960035155 0.773344785396606
-0.421040356226481 -0.399860551478842 0.390229501236590
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
56.3230527148351 -30.5315952789774 15.0050736756412
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.2208254692858 8.84148928106753 -25.0031764305171
**************************************************
Configuration num. 332
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28556312047345 0.355453063608472 9.924077664360580E-003
-4.623848537960166E-014 4.27486790715921 -4.380593639375263E-002
-2.746510986715837E-014 -4.692958007642477E-014 5.53679857492058
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.64504743700034 4.08465435612334 0.414340911498403
0.449727510194430 1.62305904497721 1.72940802832458
2.46151733867553 3.54580069580906 3.25413028822763
0.442537204094387 1.58983026542698 4.62345305312126
3.85919019030632 1.05800282830497 0.453145139710046
1.65914030044101 0.351148093489072 1.78823173983657
3.33221725110103 3.14668180275996 1.66026461174427
1.20403871023021 2.36042223951100 0.363642902004709
4.07471931428867 1.29013282096139 3.19019134373164
1.60992684540054 0.293672464414993 4.65276240162845
3.35972446231371 3.08243609991679 4.58709114009317
1.17995026596714 2.52188991016088 3.19877639246662
3.27085038736061 0.512918440931289 3.33077986358836
==================================================
Total energy (eV)
--------------------------------------------------
-90.0555318097308
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.745074871877145 0.107426975157228 0.150436021375479
0.142829404995293 -0.285198106524199 -0.164419129428677
-2.62626363871748 0.330891392162491 -2.10569937700013
0.121747873433666 -0.189984240728659 -0.113045081699303
-0.916007199578607 -0.673746410410248 -0.707804684340345
0.266444349418040 0.373146313817009 -0.562498951326372
1.17600677258675 -1.29923780235395 1.56782940371300
0.277319191529363 1.12530945348413 0.880520554754671
-0.491234897045959 0.221027422138384 -0.139879515804139
1.26113114589985 -0.135273745989397 0.387602132007835
0.427989330890148 -0.117251776395106 1.88928172047529
0.809898540785277 -0.360962772155568 -0.499639251260948
0.328701054694488 0.891979180158050 -0.579303188439412
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
75.4699795799888 90.3846503444779 -105.979832181503
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.8648398654503 25.7867916058357 -4.81491156862083
**************************************************
Configuration num. 333
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28833422300515 0.359119698554336 -1.638773760036774E-002
-4.100723444704776E-014 4.25416273783048 -3.355071662957089E-002
-2.743297505502004E-014 -4.662328893264452E-014 5.52668990972972
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.64476040082093 3.94592448591515 0.355708287673118
0.383452147359429 1.54831315774668 1.75516496619641
2.32058099080188 3.59573995188650 3.08255621489915
0.445860817865563 1.52146033182378 4.69167325424494
3.85583927737640 0.957105787151905 0.463709911956578
1.72070019973833 0.296189843466132 1.74313245438961
3.37862159179030 3.00463906751333 1.77163578691272
1.14498890219907 2.31156910129797 0.454704796156228
4.04408114882060 1.27102614716757 3.21411872428440
1.57428717535536 0.217626097992935 4.62968146663696
3.35116423613563 3.04509009454176 4.58659073619210
1.28258877702234 2.32901382650881 3.16459861082165
3.12900465791997 0.800814711638326 3.50451151699280
==================================================
Total energy (eV)
--------------------------------------------------
-90.1052017680272
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.127028745569058 -0.455712981544976 0.556735362128351
0.929241145730456 -0.715220929868335 0.975733720545320
0.756776507147064 0.121539561991897 0.564018781138712
-0.586100577222344 0.488205905508867 -1.40891183405993
-0.824083531454120 -0.373363865010253 -0.518339075922852
-0.890386361736581 -0.105508704967965 -0.367727818253103
-1.07506571043285 1.49653405679904 -1.01073996703594
1.13597079935503 1.03028153434030 -0.192248136405326
-5.922713776988594E-003 -1.39367603499803 0.405551410992932
0.540374026020967 0.172008315589699 1.24196865833462
0.355777446028346 -0.188906131736668 0.779586286124543
0.247846610005945 0.787641806391942 9.294757271260756E-002
-0.711282986753148 -0.872964013735450 -1.12125483003675
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
100.863142230305 90.5960565187192 -50.9498758522345
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.07490201275584 18.5400974586004 -16.1699404698954
**************************************************
Configuration num. 334
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37765419769950 0.400872174660582 4.866556773180991E-002
-2.170965826499055E-013 4.38370107140824 2.730341518822388E-002
-4.991811845561773E-014 -2.727751556351177E-014 5.41774780045527
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.76428157833544 4.01306986963109 0.179127806109524
0.367508630894634 1.41578126832840 1.53046553379575
2.31505768952305 3.56573251671412 2.79665767051541
0.398864311699659 1.54845377272036 4.30770689977350
3.98320683845428 0.853354419119658 0.252570637683633
1.77329313991226 0.173732390126358 1.49421395025571
3.28036468993769 2.89388204639773 1.43991261150189
1.02368153644180 2.24750859467323 0.183483488969900
4.09341600908524 1.15898839842846 3.00659170565428
1.75188745156920 4.50271700030268 4.25294200773999
3.38447094889429 2.96963415949075 4.36683047488571
1.20453176619053 2.38786219429104 2.92091225088341
3.64482855048434 4.47630912700791 2.64164075153316
==================================================
Total energy (eV)
--------------------------------------------------
-89.9309508281408
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.434361221738320 -0.288741457659651 -1.16271486166760
0.151184885785931 0.546185800234971 -1.22930870935791
1.76410333719006 0.519367829534093 2.33761314310597
-0.555282462644670 -1.95315136006704 -0.821639830918792
-0.902529501823312 -1.10754455867355 8.881410164935804E-003
-1.71211957140868 1.21879813817688 -0.612974826273090
0.294012925731847 -0.201252163070675 0.226689502413025
2.29548902153862 1.12161330054930 2.24236439131124
0.247731456132044 -0.196587788430102 -1.32985235074954
-0.379108843089624 1.34281872317769 0.513649168567827
-0.475623617883533 0.390878138402012 -0.632960860551240
-0.867099951507233 -0.917833044834236 -0.751997275393092
-0.284974051335599 -0.466424965164938 1.21745342041665
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.8153571022874 -27.7995159328818 -74.4058477897432
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.31196918359121 24.2938088494827 5.12167569443784
**************************************************
Configuration num. 335
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33924961731142 0.465297460505807 1.682121625921431E-002
-2.261505500427404E-013 4.39325086194681 3.583345563884865E-002
-4.976950265497396E-014 -3.026468208284214E-014 5.41520396579774
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.74316898349226 3.98456824842584 0.225266471195880
0.394255700235773 1.44396117154790 1.44217044656615
2.30962262230899 3.64492124913162 2.89529511359193
0.499575044718336 1.50994271604649 4.24522830208317
3.93209763360725 0.909811358430617 0.269776820378725
1.65397592673333 4.54599115716784 1.46564104249888
3.37840357896376 3.04078776024637 1.53945065245914
1.17870585959501 2.15616929529149 0.144262072919737
4.27510781546407 1.18571828878036 2.93738878148054
1.84222463971272 0.348406383488035 4.29144837871252
3.35246758240676 2.97769450480036 4.37347270943468
1.22208886332578 2.45455160257456 2.95718862097335
3.31053332429389 0.568881707066790 2.98278134542328
==================================================
Total energy (eV)
--------------------------------------------------
-89.9311619154910
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.584759999102944 1.57501348601366 -0.477439997015995
0.107319032677157 -0.748674682432970 -0.214186159811474
1.44421633353147 1.26645458009420 0.550697109383447
-0.567549704973017 -0.340528978795667 1.05630639591091
-0.994286918956060 -0.946370494641302 -0.791555499389246
1.01557001962188 -0.441155348812142 0.516995066081495
-6.035637492553408E-002 -0.179172918451817 -2.611272635066927E-003
0.743104756313334 3.07173655179027 2.23537918969141
-1.43397736802362 -1.05775690071317 -0.931630290130089
-0.387100051660757 -1.98514731381838 -4.466681592969115E-003
-6.384957891281509E-002 0.759590140378730 -0.686231054228917
-0.299225416642590 -0.408000205684263 -0.911333087025562
-6.284435789222383E-002 -0.587790720568452 -0.337031633890261
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
33.1163965732386 -67.4057405661948 23.7757103395042
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-26.2396436203292 19.5252788693278 9.13616394334874
**************************************************
Configuration num. 336
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.567100193732890E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20327246978009 0.335337214500029 4.894392852120350E-002
-1.522159553673635E-013 4.42030659327586 -8.942764203028819E-002
-4.882344408894000E-014 -2.901499345691878E-014 5.48833420539147
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.80600830664725 3.79216970797103 0.203967442036489
0.620987479556273 1.36180897866810 1.46896473232834
2.51974814402170 3.48498642349074 2.94491839154710
0.605732793742979 1.31492499975107 4.30296969522795
3.94620469172037 0.724134364676698 0.261589617844969
1.77874513924151 4.45908572552144 1.51696822933161
3.48687777381222 2.90400895682585 1.45972433427516
1.41243735200704 2.13719801847629 0.175225513814627
4.02437978447434 1.07300215038607 2.91221709806998
1.93058692312942 4.52258853204201 4.27469167082179
3.57667472054931 2.89834800954871 4.36854984118608
1.46140409173108 2.33142129949550 3.03244864344015
3.84858610386554 4.29185814838310 2.56518801603695
==================================================
Total energy (eV)
--------------------------------------------------
-89.9154065137559
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.354485733070254 0.675665319168402 -1.39419399698895
-0.261906829817172 2.058696328995960E-002 -7.280644548815829E-003
1.52703738316482 1.82781036542569 0.465975006168284
0.500997627934477 0.820477690217823 0.972169978495986
0.459216539880507 0.354678862239074 -0.504649627676345
0.975558341075545 -0.478071586426881 -0.322980168149871
0.480299093138822 -0.980369455331636 -9.840058613915266E-002
-0.107987309276050 0.143113551839861 0.130167370898273
1.02640695983004 0.469499056535088 0.354788598448054
-0.693112931020278 -0.519376293688912 -0.147816820393508
-1.14353425957229 0.607687275844808 0.652262760337572
-2.21549999080465 -3.06282061537023 -1.27369438126841
-0.198671620462669 0.152030131004445 1.16962733886162
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.5916960846591 -79.1841589094538 -104.302266402452
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.2111442089682 62.5312829206582 -23.4609877070815
**************************************************
Configuration num. 337
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.20843342643059 0.320162174704074 3.185747984737691E-002
-1.574606072185946E-013 4.36399937017901 -0.139049022726917
-4.863731916405370E-014 -2.802213476099030E-014 5.43397118963400
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.93412429506591 3.70484698807366 2.421842084815603E-002
0.561908607535443 1.37484567031079 1.46916269388323
2.43468467505868 3.48205555719317 2.76324717261721
0.704742971553971 1.28368028027710 4.26479872600150
4.09169525828131 0.741153093250246 0.168979233679133
1.98674531588143 4.44228615243955 1.39051479494713
3.50445358983683 2.84711635324443 1.47458939435951
1.48577984751109 2.08327418419785 0.186566784729420
9.370451299090697E-002 0.612786153147690 2.90109129252752
1.92929823324179 4.28979012010790 4.20350760335862
3.53921730252194 2.74291438355031 4.33459360671621
1.51357857780499 2.18228229910269 2.88644101903553
3.82418282130978 4.16181776029330 3.11170953001420
==================================================
Total energy (eV)
--------------------------------------------------
-89.6605440494282
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36478873924661 1.48806168531877 3.39777130930779
2.36168970146929 -0.598619490690636 -0.762689243988503
1.89463134577914 0.857358607219993 -0.628080929068977
0.957049390814230 1.68578551625038 2.12718643364683
-1.33359372373156 -1.78273994937263 0.592625477043820
-0.620885111842570 -0.140052932747075 -0.102976507106535
1.11721246810899 -0.488037210475872 -0.763684757692903
-0.664985640569006 0.507979365829102 -0.565093417785102
-1.73728041022427 -1.27447180249529 -0.771466376160754
-1.17016577946146 1.75355847221913 -0.374021266820863
1.96023155540217 -1.41694414351606 -1.11981573831245
-1.06848084443679 -0.462640145325225 -0.221842347305213
-0.343544606334769 -0.108930890055840 -0.813604068218661
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
145.488726488450 75.8531761041951 17.5703879092612
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.3294740100086 86.6807915066839 -37.6953881986744
**************************************************
Configuration num. 338
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.28115825223511 0.290700912476143 -9.216515829034784E-002
1.465254747619010E-014 4.34463160053577 -8.529785941606603E-002
-4.083635272242806E-014 -2.867467436997873E-014 5.43767056721873
==================================================
Atomic positions (ang.)
--------------------------------------------------
2.90551229165685 3.66147627452000 9.939150454826871E-002
0.769179570732065 1.41794471914588 1.41855378357877
2.80582835216062 3.58603108906691 2.77706449404907
0.799529795469259 1.42402978008494 4.26219149623378
4.19905533499823 0.801457441067542 -5.936692518250623E-003
2.02604288937112 4.47303536304495 1.37987379982259
3.62289610163326 2.75090809183492 1.30863497069636
1.62333146971248 2.29107498457559 0.141962132651647
0.182698091926780 0.720276429816237 2.82480388884125
2.03951133479984 0.202777112407691 4.19178924484711
3.72498451319261 2.84604515099787 4.22051943934178
1.57477373690826 2.39604120064837 2.85469306276248
3.720786176890926E-002 3.83730265504047 2.95599234089466
==================================================
Total energy (eV)
--------------------------------------------------
-89.9344317361119
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.504399220192593 1.12453672875999 -2.07980455290789
0.605229375313882 0.227000124569540 -0.154899818448453
-1.76808616011074 -0.889194070841143 0.501006831204699
0.194748856231501 0.500052151578505 -0.404988936282030
0.924166339520725 -0.439582743167029 1.17163571558959
1.49261321302830 -0.142175887288352 -0.117252700774679
0.983469914212818 1.09398551376645 0.910503554203508
-1.34209027236843 -0.521506020892969 -0.605075029514753
-1.48288822938252 -0.284260178823363 0.579844328296410
1.82968379243644 -1.48380739858322 0.963328184377457
-0.852328221334805 0.468713386278244 0.356031969120000
0.321930623659355 2.225564774464001E-002 -0.525885526009845
-0.389809467096720 0.307739886988991 -0.590159553286600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-48.3866293417557 -87.8066289594641 -12.7692555782275
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-54.0987628774036 37.4692655635886 33.9815359713149
**************************************************
Configuration num. 339
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31182910554867 0.255409426806801 -2.119789320587105E-002
-3.729035122953391E-013 4.33414083511407 -7.796406545918554E-003
-7.963989272982143E-014 1.066386350895039E-014 5.46445792824305
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.21595779826049 3.70585858968017 0.141667308051060
0.955743844196392 1.31037834019380 1.46814069095089
2.98098193754240 3.42043260336772 2.93887912296528
1.01386835336836 1.34237582350504 4.34599261850657
0.140784718349477 0.317015231893485 0.211616061623870
2.29692375007470 4.22955234941100 1.48834458324443
3.93810052929604 2.64253156881222 1.35436332690997
1.72806576716842 2.13682881127799 0.184393927784917
0.281579042900771 0.719044398684278 2.89207214152580
2.26267827542450 4.36310011705977 4.31713922610433
3.82391352768749 2.73007182211662 4.39946405496871
1.67724202251435 2.30432838818734 2.92525662787484
0.215787217680561 3.97308503498487 2.92769139739867
==================================================
Total energy (eV)
--------------------------------------------------
-89.9528426164347
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.387230818618204 -1.01582484160201 1.92937852767704
0.669971557414842 0.884785461450511 -0.623851543129596
-0.603457780438927 -1.42288593158165 -1.01917505384483
-0.432551224026598 0.628357306732189 -0.186625784930700
0.680324107674248 0.569129098508895 -0.833576987708684
-1.12133299471311 2.44105074481522 0.585036153534222
-1.10952108224838 1.22993142384372 0.940311978732449
0.177658347868987 -0.627870136977182 -0.201987929840141
-0.323391466194582 -1.38065205104059 1.24536523444332
-0.407579933554372 0.999660125296557 -0.665694336809070
1.35043956521718 -1.27252942706687 -1.26638994375800
1.64049327869391 -0.167326194750303 0.270153243243782
-0.893887239134780 -0.890586762335021 -0.172788406395552
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.1254240454649 1.82112394959041 -8.35083833805838
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.5194007195722 27.3087237770941 -19.1323486474204
**************************************************
Configuration num. 340
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25060065370339 0.267067965070730 0.176927471629440
-4.881019980398995E-013 4.34831686607234 -2.011667244112381E-002
-7.217036892311965E-014 6.127185545241130E-015 5.45673640259940
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.32675139742117 3.73377075690833 0.254627150985022
1.10175384488489 1.48409741167291 1.48886802239362
2.88728382545570 3.44505635982177 3.08310204601452
1.05868769029063 1.30110861035878 4.29800342120101
0.161367283422004 0.413716932167436 3.121529667741560E-002
2.30375064774940 4.36358381239985 1.51147991764010
3.96951053681496 2.75311939190702 1.49553910121062
1.87149207080644 2.26241232233484 0.143074201563316
0.339146477098027 0.676484397539511 2.75867655696323
2.27068518628203 4.43386202605796 4.26910270623505
3.98193193597809 2.87306779367265 4.36103298786389
1.87262884430292 2.15351535649491 2.99967916244588
4.18793738065392 4.25471389750562 2.70199458010149
==================================================
Total energy (eV)
--------------------------------------------------
-89.8130992718293
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.10928483913963 -0.298918227000266 0.114450177564715
0.411076994405720 -1.18989304950524 -0.843876676658252
0.814134672212716 -0.239538788127199 -1.92231976646037
-1.15241881618288 0.675901820136134 -0.154910081150675
0.952354792522095 0.927132044342633 0.322029152544011
-0.594230429833694 0.872251477695826 -0.260100342110190
0.297696769521539 0.230353543853801 6.845817914365079E-002
-0.882085581428602 -1.68531461734841 0.156051346804829
9.492911532840959E-002 0.472846523197492 1.34841762712360
0.500314968629505 -0.235208495841447 1.33969863726040
0.205757053730002 -0.641763291571755 0.920818793423486
0.445789199163974 1.11976986870431 -1.39863442583983
6.075303158056929E-002 -5.096254363629278E-003 0.312825923521353
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.6773351483244 6.30463637623267 -11.2023881772038
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8974182921522 41.2223198396112 -108.119785160730
**************************************************
Configuration num. 341
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.481407832223606E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35519090372262 0.544890410837564 -1.228653216494181E-002
-8.084781158575473E-013 4.24691978230460 4.285763429002029E-002
-5.863905733808969E-014 -1.143578424581864E-014 5.44978401841432
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.26783470951069 3.83160025174562 9.642950113056167E-002
1.05521134137321 1.38668311622596 1.59118085575485
2.92391565804403 3.43929131913232 2.86309319144847
0.913883147295845 1.22372132878186 4.37500899365089
6.404437787410173E-002 0.348485166712230 0.115742050335566
2.17414616907707 4.27421076391137 1.45986738523592
3.94959592069474 2.84121483111861 1.44287011771383
1.72353199716511 2.16265743557046 0.221951426355493
0.359995796912874 0.522033573384789 2.90936324873953
2.26862824277125 4.32591915082018 4.24516391513643
4.02250968481881 2.99959886533526 4.24186231122407
1.84504224422876 2.18019859927828 2.90071923551018
3.75369439339464 4.65220757774216 2.65550349466386
==================================================
Total energy (eV)
--------------------------------------------------
-90.0298136612460
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.383971198476703 -0.114597784337431 1.59937698225382
-8.494387926196316E-002 -0.612634286034359 -1.24954104685405
-0.571560544752263 -1.53134244464457 -0.399055982193873
0.876539361902146 0.886599363912681 -1.399170903587410E-002
-0.431010716608102 -0.896012102437887 0.264027615395241
0.473535903340243 0.541551339527293 -0.885386505227995
-0.675499290723780 1.22997145223038 0.256126098904957
-0.231287766798626 -1.22076456970056 -1.30659258719831
0.380104545123573 0.612361825958141 -0.209976071772666
-0.749561109381423 0.734496310814016 1.47562290159052
-0.192759329183868 -0.812345336523810 -0.151867974468239
0.128374284234468 0.193190619104056 0.329741866292823
0.681825199900040 0.990725347930986 0.291920251895467
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.0603053111555 52.7146402092464 -48.8147148922430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-118.608458704891 9.33976125272189 17.1057586657278
**************************************************
Configuration num. 342
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.36371882756702 0.526500186668434 -9.626820115657311E-003
-8.119978741426382E-013 4.26599663702567 3.258338993964593E-002
-5.853034784191182E-014 -1.172922725314897E-014 5.44398985214881
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24297662238156 3.84394795303294 0.152908798678763
1.11834589409396 1.38658007557996 1.56492256369408
2.99833257226729 3.45695310971317 2.86491755196815
0.920132075319024 1.27369992977665 4.44044504992525
6.515826001469625E-002 0.361337760581057 0.170062188266714
2.20899914589419 4.35780396659275 1.47234360020254
3.87879873057816 2.94316284763272 1.46876577582748
1.70980474739068 2.16794551168184 0.200485140990683
0.367276227510713 0.689106026346868 2.88089858525444
2.23377742516897 4.49030316748895 4.42181410614020
3.97480202939989 2.96459316068654 4.24436990206036
1.85982640521067 2.32713284113030 2.79247127778316
3.80800110601575 0.596892862931409 2.79322653689703
==================================================
Total energy (eV)
--------------------------------------------------
-89.9659126583324
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.427328674131712 0.840119549063626 0.861475911070535
-1.04855688500606 0.794809057346863 -0.888892512072924
-0.456889223025440 0.966211215781989 -0.414362533281043
-0.283044639796219 0.306858282545217 -1.07747699113054
-0.379672770338756 -0.348238974371131 8.860293657330651E-002
0.280893939533515 0.714845529493486 -0.230758726726099
2.28711229500519 -0.718487117083918 -0.508825260257637
-0.225781893158672 0.762465547389329 -0.477731130556786
0.440234795176711 -0.556267584134801 1.42075361764005
0.831038686969459 -1.58758875480083 -1.52820241460196
-0.458858747545286 0.382586639296652 1.08185697284761
-1.00950482512804 -1.25045588298979 1.51501517714791
-0.415915435254450 -0.290741972374655 0.162938015633389
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
50.5762255524777 79.1842438044296 45.4798940380415
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-112.823293073942 -13.5610775727618 -23.4418115792922
**************************************************
Configuration num. 343
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37152857435641 0.491202682000937 -9.943520962547994E-003
-8.037894932274798E-013 4.28836893013720 1.006409801761954E-002
-5.850915210543559E-014 -1.159703052851627E-014 5.43722680222623
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.26344163347310 3.93091461436897 0.141329991239759
1.08475147812672 1.41147734614765 1.45212822480070
2.97011053405020 3.48610090606970 2.82587179052307
0.927106933138584 1.24728937357067 4.39960856773060
4.134929336564942E-002 0.430550866127119 0.223363829022998
2.26443818136612 4.52396682808302 1.44646396138676
3.91669878172597 3.00683104516688 1.39972494529577
1.67137432366458 2.27465879896718 0.139786765676410
0.301853692244840 0.795755348596109 2.94056230081041
2.21358687773791 4.38054108567943 4.40248803871253
4.00040666925221 2.97883682459348 4.31944119829256
1.80595006880836 2.35644178880352 2.82603013377117
3.80015894204429 0.558268309453622 2.78482545121496
==================================================
Total energy (eV)
--------------------------------------------------
-89.9148002877087
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10204409411800 -0.935453598689332 0.576700782766636
-1.78733475583275 1.83869515713443 1.96145366623945
0.299964341381499 -0.514594960359675 0.798985940415051
0.307263163440005 2.52691891685941 2.681680990009741E-002
0.668410800844783 7.203201897410766E-002 -0.363050355986624
0.120048899840956 -0.814971515921867 0.100268963786566
0.744622190013745 -0.656091163458853 1.19739703877603
0.179551437144361 -1.26945182572676 -4.509337997979552E-002
0.150198403904296 -1.50511168137398 -2.06912305975392
-0.831161646858009 1.20376794037238 -1.89277437434386
-1.06861566555308 0.837212203221630 -0.624857733487972
-0.121036161123403 -0.794548181073912 -0.180586082441319
0.176113484923944 2.327211350416914E-002 0.518499121413141
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.7807563130991 44.5824207128366 32.6636591059223
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-87.9837830352272 -2.40755186423812 1.58614227544774
**************************************************
Configuration num. 344
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35033225480695 0.399191973507344 4.126075830984323E-002
-7.444831857005770E-013 4.32494784492682 3.010801160357444E-003
-5.639452481374222E-014 -1.286765317870180E-014 5.35355692075267
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.17637863414419 3.84807457012005 0.218897924078479
0.968828183906590 1.49672044342626 1.54997874885930
2.85784696646398 3.52418980010887 2.84928966269560
0.871180153931347 1.30545397661659 4.32032454506004
5.912401031629164E-002 0.321469430499241 0.180912956472164
2.23142011547505 4.45867052825837 1.44144827357127
3.98456902134051 2.97275974830321 1.46412084536888
1.81426356322523 2.14586928159509 0.239134227976997
0.321309650923177 0.778369201288705 2.89941704971664
2.21795770641934 4.42946087149360 4.27005203585875
3.94212413472911 2.89112803997309 4.29018605042286
1.75156985988464 2.32989092934868 2.85900647933716
3.85134195736937 0.488587853256040 2.74416935311581
==================================================
Total energy (eV)
--------------------------------------------------
-89.9525785694609
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.30761170157482 -0.851290742292763 -1.68053639291515
1.11231316202889 -0.214151700964550 -1.63893520595561
1.02768878036229 3.167667952047763E-002 0.806480035470679
1.60655932814977 1.43180741762651 2.56539439491085
0.801553131092449 1.96038117374169 -1.983282755669941E-002
-1.35683887191110 0.131118847726717 1.55337474918798
-0.950469252721131 -0.485669519839793 0.860085931556679
-1.44301039866366 9.481679300813993E-002 -1.04223197718799
-0.690493761398038 -2.04055900582593 -1.85431092080350
-0.438864543890754 0.156311224891200 -0.397256755801520
-0.949784019413945 0.995095554557670 0.196753207642351
0.641779618108623 -0.198521602686650 0.202160438703068
-0.751840924181530 -1.00773117309789 0.458998168585254
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
21.1960608256297 27.4270591787940 139.716819277832
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.4950123505660 15.4553269265613 -28.0636916594194
**************************************************
Configuration num. 345
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37517479429905 0.333406276737094 4.851869287474910E-002
-7.465550537159214E-013 4.33984759100137 5.434302103316391E-002
-5.627157537408469E-014 -1.298366548433137E-014 5.33370504672049
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24324143399653 3.88429549738077 0.222135954205485
1.02696676867646 1.39991264013102 1.55573036034197
2.95947320070431 3.41540882102826 2.92056094813227
0.907538815531646 1.39758664624220 4.30119475197476
5.629649973867552E-002 0.461810620518386 0.129995323948797
2.18950550025763 4.45655518813656 1.51005047013896
3.97254945735531 2.86349365520032 1.45415546187746
1.71491680674014 2.24661596841994 0.295728102001798
0.206385442908368 0.744883286919620 2.84431845273158
2.25012783958937 4.42902898167356 4.30439564036089
3.92730324688587 2.89734787635599 4.29528635737474
1.85096774730894 2.16344646777362 2.89549512165276
3.94465953904894 4.39090958178333 2.86319007435655
==================================================
Total energy (eV)
--------------------------------------------------
-90.0784931556104
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.229129599003812 -0.410678825234461 1.17638400918983
-0.672783625740273 0.136731428841857 -1.34069415027129
-2.87453528742815 -1.95078643060169 -0.694665916915998
0.831763368951258 -0.174064207279365 -0.168540873928117
0.119962164403097 -0.216862991815814 0.664546049926330
1.21243666524333 -1.27388330763098 0.646442261605099
-1.14669244760302 0.972532233188756 0.974358380117384
-7.751700425898098E-002 -0.667459166656105 -2.11013412722720
0.383842762141662 -6.622281924746405E-002 1.08517569248494
-0.724901292938526 0.225077068431804 -0.912530493235658
0.547520083058642 -0.170104475355892 0.146330870055911
4.511614274219987E-002 1.39732472229668 0.775331885042562
2.10424109322371 2.21071223147235 -0.237405635624131
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.0509498409266 27.4101280486392 49.8652557413481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
34.4603353807659 -34.7429481843453 -37.4047040330814
**************************************************
Configuration num. 346
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.444209274786624E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.37895663720440 0.206580104000689 7.533865715517887E-002
-9.346710797954787E-013 4.37550640292499 8.567554733676508E-002
-3.819505390992438E-014 -3.149096444840465E-014 5.33518800271380
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.19151283592353 3.81392869041916 0.259936312265006
0.940569692689494 1.36415301891462 1.44337012433579
2.87492438049393 3.46220571336749 2.88556965502826
0.899740987534897 1.48781193223036 4.23507401659961
4.748700270332418E-002 0.561041612982815 0.118758763495528
2.18089573781073 0.108892035794462 1.43737805719402
3.83687567807834 2.81976647791263 1.56031768764881
1.72962192051449 2.20593176724917 0.210825611536039
0.253381231860403 0.761567157663649 2.85121920769468
2.31283366423920 4.46089297510455 4.25616958927801
4.01193064554603 2.78000530119742 4.36802953125224
1.76750463227009 2.24937284061332 2.88670094413679
4.11741476643381 4.28943898727975 3.25891027642831
==================================================
Total energy (eV)
--------------------------------------------------
-90.0569135990231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.774940286351158 -0.723064550235186 -0.553640920125789
-0.244786273744329 0.681310216819338 0.428861560609182
-8.521702275201698E-002 -3.833198344269526E-003 4.193929022153180E-002
1.22534277801401 -0.517416556354704 -0.358144974570202
-0.154785687812462 -1.70601691422900 1.01063925963121
0.905178902251756 -0.905508343329319 0.560613846705371
0.655844043065747 0.502638381610096 -0.918272512276987
0.156402205663757 0.489990627849902 -5.499726102914255E-002
-0.469899150477246 -0.758514871355665 -5.528721785690748E-002
-0.983739531256677 -8.623787922528571E-002 0.678771161952690
-2.32149115668614 2.23106046798144 0.353476099206067
0.145726850259295 0.662781770192017 -0.160557200220851
0.359621068167351 0.159747292136091 -0.971038659479030
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.8992317334827 -16.4284737044260 48.5675627292173
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.6076428851856 -39.3502045847621 -43.0680767708026
**************************************************
Configuration num. 347
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.27831777435845 0.311782155652116 9.632270375030837E-002
-1.113722355219148E-012 4.37044074731721 1.671949764106019E-002
-2.030514599113974E-014 -4.675171332851356E-014 5.36273150243063
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.24509717112106 3.99043451773270 0.107288578476463
0.958569449541358 1.45878974012988 1.37058077893805
2.85643234094907 3.57558492412035 2.76998411107597
0.964708253293596 1.58217966067856 4.18049741630092
0.116167655960181 0.582897235525886 5.30094609793344
2.13708959828800 0.187306389541926 1.45805971185457
3.83181427637836 3.00244127140532 1.38166253402229
1.73754552258094 2.35426971699900 0.149542574346446
0.226981863619714 0.822838942645591 2.72722293272329
2.16396972045619 0.200229325468790 4.14827384997780
4.02867333574749 3.11657775757408 4.24421167226854
1.76536958675574 2.38755173474345 2.81263880795949
4.09953520802297 4.44127212908732 3.06497516589717
==================================================
Total energy (eV)
--------------------------------------------------
-90.0197093759230
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.51384066680835 0.154848951308694 5.582852361267902E-002
-3.002705429516450E-002 0.954682316263106 -0.200693012427682
-0.433296465694836 1.05722329830855 -7.960677533827307E-002
0.706416598834487 -0.708944171798877 -1.38606012186305
-0.741807507778749 0.335896118201960 2.34234513756719
1.50796600124671 -0.153417400426963 -1.40799520084400
0.724330240266183 -0.186587610225761 0.277374352419302
7.427998619077436E-002 -0.864876062163887 -0.507129433267697
-0.190447879462025 1.26704543272914 1.11066233171988
1.22133774327848 -0.318583969914699 0.482295086794757
-1.42021361190388 -1.01997209709598 0.347283498555902
-0.199473992633631 -0.821856565726864 -0.159628693275469
0.282329121097104 0.292025783933935 -0.878159571223678
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
60.2491817643461 14.7035826994383 55.5091876704269
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.3991750398956 -11.2195848594500 -70.6392478283981
**************************************************
Configuration num. 348
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.26640461581910 0.315855871019538 9.322333690847080E-002
-1.109155984702765E-012 4.36178640069115 -5.963229979497633E-002
-2.048953728713320E-014 -4.718956899636530E-014 5.38520779431712
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.31646362592294 3.86200874375300 0.100245084135206
0.987569003112878 1.48989180347707 1.37351108982309
2.91830576259130 3.60149607785571 2.71255197498730
1.00448240737722 1.52164233174160 4.13834160558587
0.144442985814907 0.548090064084842 9.864180712009014E-002
2.24634838566719 0.237758563227679 1.49103869826082
3.97338940030685 3.02812398606448 1.32924442352496
1.85725358689565 2.20828991474512 3.401766657849691E-002
0.129375633861885 0.947808033940328 2.72744826145524
2.17433288983567 4.49037811640542 4.18432067673542
3.93415526327804 3.00665229669231 4.14505172708906
1.81900106146700 2.30725914547693 2.62908889940862
3.96573836597983 4.64891899175120 2.66705325337935
==================================================
Total energy (eV)
--------------------------------------------------
-89.6844067885709
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.60233328179795 2.54227111426025 -1.96889441830139
0.822662721100857 -0.351103267905147 -1.88207811585841
-2.49270728272475 -1.58092247655557 1.36621235185937
0.200842994671806 -1.13880734073560 -4.624734844042901E-002
-0.372396864391547 0.219359831409953 -0.545858022553279
0.182938804283038 -1.65415795513501 -1.14690539136492
0.285154356487296 -0.711779747951816 0.908487038470335
-0.617345363095152 1.04527086247355 0.513046966649391
1.71195677725413 0.785846092057390 0.686699970520129
0.698144467238938 -0.425888390882632 -1.53586578100114
0.606070669807449 0.242595697827126 1.12426813095232
1.03983828466224 1.56450907728629 2.14780954125218
0.563762689708726 -0.554284440150352 0.381058396521807
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
17.8021585216402 81.9514836434234 46.2167497756421
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.0162875732770 44.5696560787226 -46.8856361286340
**************************************************
Configuration num. 349
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25817751078648 0.328189830043635 0.100384469446153
-1.104903076372259E-012 4.36267688705033 -8.531951457711798E-002
-2.019722879283736E-014 -5.009136252425402E-014 5.41362943486924
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.19680537576825 3.88354481470573 5.738561949494618E-002
1.07047121757155 1.50545065253165 1.37087810670625
2.99094853792047 3.63230920050419 2.73002373515379
1.03509908596033 1.44688589773227 4.22523269174385
7.915818955918384E-002 0.570586912406564 4.791561496038127E-002
2.20365833138775 4.43222004400063 1.30203249840648
3.95674698265299 3.01580103707650 1.40674014883499
1.96864914970209 2.22358598099399 4.518803538166137E-002
0.313086802389953 0.888497047619419 2.75885585196953
2.23422516504641 4.44408186328976 4.01206220535441
3.97138260165706 3.00965186297691 4.31658873668873
1.86206875722109 2.31448626824698 2.82301913912971
4.01635054986393 4.59949199808108 2.77669660455297
==================================================
Total energy (eV)
--------------------------------------------------
-89.7527305682038
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.459497163565807 -7.194466794909371E-002 -0.495001076200935
-0.130519914026205 0.212344240992233 0.409624815639414
-3.17568256763137 -4.38829339826140 0.397578074903202
-0.125214724542255 0.613362724468307 -1.36662714901352
1.32333353465938 0.300544611616727 0.264724628362109
-0.679291349408124 1.21264537363281 0.546395189771010
0.983568319350656 -0.224751756759908 -0.732836460758747
-2.10861043167499 -0.795001510474348 0.881692591444192
1.947491938494410E-002 0.355648826005668 0.212679230249977
-0.895204102832248 1.52156729289184 2.61154370259037
1.34309332066881 -0.554521194315301 -1.60744789194467
1.38869321966120 0.896789481997856 -1.21030438161263
1.59096169580730 0.929832985539655 9.238610962522317E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.5624468029060 26.1314806210954 2.86789502956337
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.4874214573356 81.5956489957312 -78.5604297183884
**************************************************
Configuration num. 350
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.25761771267953 0.363017563786445 8.003478989106337E-002
-1.117159770175067E-012 4.44482999577965 -1.068882263187598E-003
-2.024024555632867E-014 -4.704696582256199E-014 5.40893897926779
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.42837641020314 4.08517861574076 5.46076727147614
1.18809308441257 1.66780401279781 1.28584999237922
3.04255433264578 3.83623972790826 2.79052859298125
1.19893757368560 1.67910092718629 4.11807375516926
0.232304949600073 0.726796659590071 2.178618099359673E-002
2.31707204377520 0.202500998993723 1.39156715843319
4.14220016022476 3.22961343629929 1.38501886302124
1.99190317449542 2.39060163351518 3.773128079988011E-002
0.529252800035952 1.07238172304098 2.70713002978719
2.38734759426885 0.295349810690645 4.18020304738672
4.17967852724053 3.23951003732180 4.23107779611096
2.08679349537021 2.46630651208638 2.70549425948751
6.236916129834504E-002 0.148307554640242 2.43653865812461
==================================================
Total energy (eV)
--------------------------------------------------
-90.0706895080225
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.421393461429186 1.58852810085852 1.75485029581441
7.100333419421674E-002 -0.400560190213089 0.406021342252728
0.673413717588085 -0.198793264793310 -0.813792257971841
0.280060823918107 -0.540990517605528 0.630646645372985
0.484251790377535 -0.122089058557863 -0.201082104385093
0.365790620235650 0.579334545387393 -1.24290284838676
-1.266641963379687E-002 0.140878042725998 -0.850760294784083
0.688279256437970 0.662295946127823 -0.801109430534745
-1.37097705927946 -1.03404658090863 3.417860653825042E-002
0.159008952082619 -0.622616005977812 -0.284288810806156
-0.427117096411355 0.217497614845398 -0.793390786023463
0.558856533755171 0.949889714030526 1.07884579806866
-1.05270301193282 -1.23469874412735 1.07898745701047
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.90116091484465 -73.2218513197700 15.3868931296794
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.5150503270085 20.4136327750943 -44.0437320863819
**************************************************
Configuration num. 351
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.445087146728922E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.31540034993287 0.381647959498422 1.064406030958348E-002
-1.120954273171319E-012 4.41428206901572 5.326726676704870E-002
-1.988256980871341E-014 -4.934343441852642E-014 5.35545106283272
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.40128929884574 4.13840030428219 9.545410330968503E-002
1.12572308430320 1.62459117518122 1.43672835844577
3.06736663961175 3.79521277687022 2.76342416489254
1.09522013826534 1.67791140937820 4.19580733681443
0.345643324595899 0.655901778999530 5.159556200791485E-002
2.33991936622469 0.388907896431656 1.38999941230787
3.92329066145589 3.04417805929256 1.27200836292382
1.80826927613134 2.53430263707720 9.382065829726730E-002
0.353551588550177 0.917157440294935 2.81746609181623
2.47655045843785 0.489744778123017 4.08889368890659
4.02589973955630 3.26141509974367 4.20076458353918
1.81762384952902 2.70611312923273 2.75956696725161
0.326698912578073 3.86827391175657 2.73493255709815
==================================================
Total energy (eV)
--------------------------------------------------
-89.8931941635624
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.989910679637142 2.24494735142884 0.336875304791395
-0.867874234084632 0.503210365499698 -0.892091749639572
0.278065676895648 1.45336714714777 9.435157005700065E-002
-7.127897288081364E-002 -0.770443481602601 -1.00187598967125
-1.14593891590041 -0.628275570428214 0.878067062881046
2.36040407634631 -0.750098186062814 0.226125128817299
8.821012501915018E-002 0.660964854547390 1.18548435848092
5.044823962573504E-002 -0.194020605088150 0.592133398982145
0.831920623815648 0.971760663884766 -0.470122736144969
0.138973614648565 -0.837356380846540 -0.332004593864363
0.205104761533051 -2.01418622466021 -0.650615020479707
-0.121027326962416 -1.45206372352150 0.347992971684014
-0.739690098843754 0.808217339055966 -0.311928514932713
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.2231389644872 -162.253608782450 1.61110436017007
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-75.3895393971723 4.51695402574400 -3.22540965326181
**************************************************
Configuration num. 352
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33465151172384 0.380150687050877 1.446501981246308E-002
-1.121116725459155E-012 4.40722053451394 8.333955452035000E-002
-1.986868467114266E-014 -4.950761828427240E-014 5.34359892928780
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.38281139726608 4.20192328839867 0.103568936357995
1.09619107580354 1.66572620780489 1.34969343611964
3.04370562111881 3.73738091917927 2.74548206912710
1.05437977417470 1.75013798999409 4.18901157708543
0.322941850352109 0.640879373722516 9.383283060314061E-002
2.45169893796435 0.381429071424181 1.29706517829184
3.96761761182080 3.10094101837700 1.37770798362829
1.84814155201656 2.59924202066656 0.140269869285706
0.518896499805762 0.958678705059490 2.74927216001204
2.55574418987803 0.416163799990112 4.04689449663051
4.04019905935063 3.15424950283830 4.17627269493719
1.71253802944259 2.68325661183374 2.79257887331904
4.04156412001301 0.368272303621298 2.73856473750528
==================================================
Total energy (eV)
--------------------------------------------------
-89.9013058347105
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.878122964428178 -0.739456282485090 2.917375440352806E-002
0.259826180314695 -1.455516220323591E-002 1.07731349511822
-1.89954883073759 -0.946049879189219 0.279299065293861
1.24971629973727 -1.12707678487894 -1.45668195459665
0.235782212628007 0.619999120447971 -0.574798350450970
-0.840137646294480 1.01160987256764 0.821317371658432
0.159121958006013 0.277210487532092 -0.587012531574255
-1.03947059406072 -1.51825357404484 -0.899301894514675
-0.806579243315722 -1.57822900653342 0.715044280679721
-1.98398265682554 1.23793148291209 0.462508693845102
-1.00777022046465 0.236293591019415 0.614825981653692
2.85002170136642 0.965698898348726 -0.290132679632294
1.93302206518825 1.61099510486047 -0.194262697736794
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
39.7972935823832 -97.0367343197164 13.2989158855573
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-45.9689564633237 -28.3646558932508 -11.4798362017345
**************************************************
Configuration num. 353
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.33582267443833 0.408878741099386 7.209786038665046E-002
-1.166287019417606E-012 4.35070469581076 5.054127490509227E-002
-1.041712300921047E-014 -5.450427496087619E-014 5.38145785179896
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.30667982260695 4.15469612055320 0.203087551144416
1.10612382978243 1.51800867304634 1.27774093783272
3.06972449911353 3.55034503853116 2.86658079045377
1.16107307721708 1.56412941781291 4.13868297086634
0.148244269135857 0.719746159949103 0.111958973846043
2.25655980884745 4.55946188672460 1.42885072892933
3.94932345422795 3.11878952571601 1.37537930142152
1.89002246766737 2.40813940104064 6.575472027571214E-002
0.343669391268347 0.892841406179448 2.76383947384975
2.36242181587364 0.279798150433595 4.20924083538715
4.11042064878916 3.19168775187817 4.20875891197967
1.91165478834383 2.37992489822919 2.76925635372524
3.63849971837304 0.802664565403538 2.63704969950836
==================================================
Total energy (eV)
--------------------------------------------------
-89.9516606401171
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.61423814260360 -1.03121858360517 -1.58345083609161
-0.947011441223977 0.621455665855884 2.39218763722741
0.800995809273181 1.65157607255353 -0.372628458586328
-1.50580514772097 0.297788871393124 -0.207633975832176
-0.174608249389326 -1.46728829298597 -1.29221300621121
-1.14997552571699 1.28833858325884 -0.477751550448878
1.82229460132961 -0.259079050735820 1.13145400388483
-0.695217039151775 -0.917743140300076 -2.590405958170688E-002
0.390188113465537 -0.249000290319564 -0.735451382389142
-1.00542451594812 0.262735052182035 -5.654497828824009E-002
-0.184483252011961 0.214737706543776 0.489697220150332
0.641211138855752 0.405328412141231 4.750509918066136E-002
0.427348415599126 -0.833923178679649 0.686344522224561
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.5490334018249 -26.9143777549328 39.3583216749351
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-65.2002565020078 5.31953942065739 -22.4890357361835
**************************************************
Configuration num. 354
==================================================
System name
--------------------------------------------------
add H atom, (SiO2)4 MD (nPT MLFF, c
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
13
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 8
H 1
==================================================
CTIFOR
--------------------------------------------------
4.448527757628800E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.35001270030619 0.373684038213881 -3.829942927794060E-002
-1.151181789181141E-012 4.38441092126820 3.357526001789284E-002
-1.028710060986336E-014 -5.395015253201554E-014 5.29395135248325
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.56905062057043 4.05473588767216 0.135494097894491
1.16368046434240 1.53098636379387 1.34360978010971
3.08841900017367 3.56369695943449 2.75259128844054
1.16786412177391 1.43721933499691 4.13955040285072
0.298263254820943 0.608336757089255 0.118157517162460
2.51618339121619 0.240628173187171 1.41690188486815
4.17503566557585 3.08189776109770 1.34233573643810
1.91485841797452 2.27651104975855 7.026460893443737E-002
0.474810367752151 0.816419583195909 2.80564847232064
2.47350423988199 0.218593781635125 4.12249305429125
4.11708044757143 3.01594867661383 4.08495186194110
2.02685277156367 2.37463379857305 2.77168310130701
4.22106113536236 4.50598219425230 2.52906684475747
==================================================
Total energy (eV)
--------------------------------------------------
-90.0845288038840
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.76380106932177 0.193243927541969 -1.93655359252103
0.703148930417941 -0.418785850232672 2.70210402803623
0.229638032280084 1.25120903578626 1.34518720939310
0.951208707927785 1.19580226119786 -0.633902831106269
-0.222214533413248 -1.27967049664896 0.373848880239568
-0.950456416376629 -0.111152008969451 -1.02974342714125
0.410574928194668 -1.40428500348281 -0.155533343586627
0.523861901260797 0.888231456847331 0.673757028141360
-0.203293933479940 -0.402089406169395 -2.71834887720407
0.371212871129484 -0.596233394946958 -7.773682721654909E-002
0.415970100610348 0.710722351449118 1.32742381484925
-1.34285295046948 -0.913388891482503 -0.894352929231469
0.838207106885594 0.878637494464306 1.02491149340278
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.4780744301652 45.7640516484909 94.7400900085390
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
46.3640073918109 8.80839931324025 32.5378933218335
**************************************************
Configuration num. 355
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.77813546000000 0.000000000000000E+000 0.000000000000000E+000
0.810318160000000 8.80329499000000 0.000000000000000E+000
6.301756999999999E-002 6.830097000000000E-002 10.6633098500000
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91158250153630 3.76323571906588 0.137261643281455
1.43989182678740 1.42642019891069 1.33010085674469
3.56890245772075 3.29779013208680 2.83762841945039
1.42199444887229 1.39545651469700 4.11590484389240
3.94309128653630 3.79738620406588 5.46891656828145
1.47140061178740 1.46057068391069 6.66175578174469
3.60041124272075 3.33194061708680 8.16928334445040
1.45350323387229 1.42960699969700 9.44755976889240
4.31674158153630 8.16488321406588 0.137261643281455
1.84505090678740 5.82806769391069 1.33010085674469
3.97406153772075 7.69943762708680 2.83762841945039
1.82715352887229 5.79710400969700 4.11590484389240
4.34825036653630 8.19903369906588 5.46891656828145
1.87655969178740 5.86221817891069 6.66175578174469
4.00557032272075 7.73358811208680 8.16928334445040
1.85866231387229 5.83125449469700 9.44755976889240
8.30065023153630 3.76323571906588 0.137261643281455
5.82895955678740 1.42642019891069 1.33010085674469
7.95797018772075 3.29779013208680 2.83762841945039
5.81106217887229 1.39545651469700 4.11590484389240
8.33215901653630 3.79738620406588 5.46891656828145
5.86046834178740 1.46057068391069 6.66175578174469
7.98947897272075 3.33194061708680 8.16928334445040
5.84257096387229 1.42960699969700 9.44755976889240
8.70580931153630 8.16488321406588 0.137261643281455
6.23411863678740 5.82806769391069 1.33010085674469
8.36312926772075 7.69943762708680 2.83762841945039
6.21622125887229 5.79710400969700 4.11590484389240
8.73731809653630 8.19903369906588 5.46891656828145
6.26562742178740 5.86221817891069 6.66175578174469
8.39463805272075 7.73358811208680 8.16928334445040
6.24773004387229 5.83125449469700 9.44755976889240
0.461801075034325 0.495070932271224 5.31007590475585
2.93774478685520 4.38197828404912 1.38049224683663
4.52327919963239 2.74106400661500 1.36159643525005
2.26774463362636 2.11378951793255 4.727695718405351E-002
0.635167741313792 0.835750363228883 2.73011186572929
2.90406809141641 4.39586556700596 4.17961844014539
4.53619273623123 2.73656069290793 4.28371921582224
2.32493883971991 2.21379382260784 2.80223348179906
0.493309860034325 0.529221417271224 10.6417308297559
2.96925357185520 4.41612876904912 6.71214717183663
4.55478798463239 2.77521449161500 6.69325136025005
2.29925341862636 2.14794000293255 5.37893188218405
0.666676526313792 0.869900848228882 8.06176679072929
2.93557687641641 4.43001605200596 9.51127336514539
4.56770152123123 2.77071117790793 9.61537414082224
2.35644762471991 2.24794430760784 8.13388840679906
0.866960155034325 4.89671842727122 5.31007590475585
3.34290386685520 8.78362577904912 1.38049224683663
4.92843827963240 7.14271150161506 1.36159643525005
2.67290371362636 6.51543701293255 4.727695718405351E-002
1.04032682131379 5.23739785822888 2.73011186572929
3.30922717141641 8.79751306200596 4.17961844014539
4.94135181623123 7.13820818790793 4.28371921582224
2.73009791971991 6.61544131760784 2.80223348179906
0.898468940034325 4.93086891227122 10.6417308297559
3.37441265185520 8.81777626404912 6.71214717183663
4.95994706463240 7.17686198661506 6.69325136025005
2.70441249862636 6.54958749793255 5.37893188218405
1.07183560631379 5.27154834322888 8.06176679072929
3.34073595641641 8.83166354700596 9.51127336514539
4.97286060123123 7.17235867290793 9.61537414082224
2.76160670471991 6.64959180260784 8.13388840679906
4.85086880503432 0.495070932271224 5.31007590475585
7.32681251685520 4.38197828404912 1.38049224683663
8.91234692963239 2.74106400661500 1.36159643525005
6.65681236362636 2.11378951793255 4.727695718405351E-002
5.02423547131379 0.835750363228883 2.73011186572929
7.29313582141641 4.39586556700596 4.17961844014539
8.92526046623123 2.73656069290793 4.28371921582224
6.71400656971991 2.21379382260784 2.80223348179906
4.88237759003433 0.529221417271224 10.6417308297559
7.35832130185520 4.41612876904912 6.71214717183663
8.94385571463239 2.77521449161500 6.69325136025005
6.68832114862636 2.14794000293255 5.37893188218405
5.05574425631379 0.869900848228882 8.06176679072929
7.32464460641641 4.43001605200596 9.51127336514539
8.95676925123123 2.77071117790793 9.61537414082224
6.74551535471991 2.24794430760784 8.13388840679906
5.25602788503432 4.89671842727122 5.31007590475585
7.73197159685520 8.78362577904912 1.38049224683663
9.31750600963240 7.14271150161506 1.36159643525005
7.06197144362635 6.51543701293255 4.727695718405351E-002
5.42939455131379 5.23739785822888 2.73011186572929
7.69829490141641 8.79751306200596 4.17961844014539
9.33041954623123 7.13820818790793 4.28371921582224
7.11916564971991 6.61544131760784 2.80223348179906
5.28753667003433 4.93086891227122 10.6417308297559
7.76348038185520 8.81777626404912 6.71214717183663
9.34901479463240 7.17686198661506 6.69325136025005
7.09348022862636 6.54958749793255 5.37893188218405
5.46090333631379 5.27154834322888 8.06176679072929
7.72980368641641 8.83166354700596 9.51127336514539
9.36192833123123 7.17235867290793 9.61537414082224
7.15067443471991 6.64959180260784 8.13388840679906
0.580962744704503 4.19454403615738 2.88163792523020
0.612471529704503 4.22869452115738 8.21329285023020
0.986121824704503 8.59619153115738 2.88163792523020
1.01763060970450 8.63034201615738 8.21329285023020
4.97003047470450 4.19454403615738 2.88163792523020
5.00153925970450 4.22869452115738 8.21329285023020
5.37518955470450 8.59619153115738 2.88163792523020
5.40669833970450 8.63034201615738 8.21329285023020
==================================================
Total energy (eV)
--------------------------------------------------
-732.263779014876
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.150513196251357 0.239301878529650 -0.693264411928718
-0.417586954421346 -0.321748955166642 0.283221016000207
0.399412368642696 1.29967459429014 -2.424738145657654E-002
6.939884843245636E-002 0.481040964239066 0.884497235987271
0.150428957241410 0.239474066194788 -0.690959787619424
-0.416815548280896 -0.321768463808017 0.281914435693946
0.406284334121717 1.30364120669157 -2.372263534399746E-002
7.028202654312307E-002 0.480996048939808 0.885877304142917
0.150716822635736 0.238537588737920 -0.693202394793009
-0.417464518423368 -0.320640707771374 0.281030911029118
0.405001423897849 1.30300784994099 -2.380292808652415E-002
6.946005004326690E-002 0.482489040150718 0.886831391888849
0.150662082930124 0.238667472247024 -0.691413070406986
-0.416803391937560 -0.321211770631208 0.280761617981460
0.410363027099038 1.30603824517105 -2.339452112831815E-002
7.027281881877197E-002 0.481735335722333 0.887095416384579
0.150377731774940 0.239935655594541 -0.691812395328727
-0.417135128032370 -0.321739236624105 0.282368715171988
0.399491888848900 1.29971933160614 -2.424360895304437E-002
6.992934050207050E-002 0.481021432526304 0.885369288898523
0.150382301879217 0.239914624506105 -0.692149646205610
-0.418306213238077 -0.321356018890109 0.283594159479706
0.398465521178165 1.29920641621883 -2.430140584001686E-002
6.859581333132372E-002 0.481522886573149 0.884133360234551
0.150586632239306 0.238956240530366 -0.691337910911777
-0.417106526625966 -0.320834459982319 0.280924807623727
0.408656405213949 1.30514492531386 -2.351659246666865E-002
6.987923856339143E-002 0.482235420748055 0.886901241138463
0.150620307520807 0.238808163186634 -0.693158112925279
-0.418273601942425 -0.320785392791987 0.282574151887967
0.403016928523334 1.30185790132641 -2.394733672807233E-002
6.859821919108419E-002 0.482270772798521 0.885211683368742
3.587309199812411E-002 1.24803757415282 1.76169816896095
-6.760682575259519E-002 0.303588026941086 0.956880137568665
0.457142034208646 -1.00284727709126 0.497377802545396
-0.608914733415396 -0.257106983691673 0.707918088884709
-0.336288889655203 -6.676879338317303E-002 -0.304994515578248
1.19119536915989 -0.762339553624185 -1.03008647744735
-0.157552616782653 -1.00830323507799 -1.81404590377155
-8.673096464748982E-002 -8.936748622168407E-002 -0.796329549311984
3.581112905979680E-002 1.24805171563368 1.76159118348472
-6.878489460597616E-002 0.304095517743582 0.955249443860639
0.457319174235590 -1.00507946383382 0.493463379585846
-0.608871038563868 -0.257082586006845 0.707873340578579
-0.340955515682763 -7.386905868357789E-002 -0.303842755405732
1.18960518223323 -0.761708485122343 -1.02820666605524
-0.157577982804350 -1.01095056456949 -1.80963122821631
-8.773073165119234E-002 -8.992314818708202E-002 -0.796391787959410
3.604712144544317E-002 1.24779824952425 1.76174077986272
-6.832534700283917E-002 0.303955319917898 0.955694692299261
0.457307626598594 -1.00453001607979 0.494724828289801
-0.608858963613011 -0.257105207902516 0.707897654633126
-0.343943208676849 -7.769960105842401E-002 -0.303223476934740
1.19016275356845 -0.761868017162125 -1.02877327286586
-0.157669639303597 -1.01023145013108 -1.81095578718013
-8.787089399532061E-002 -9.017837610544971E-002 -0.796433156410708
3.596781325809861E-002 1.24786601196210 1.76158889742110
-6.927645190079229E-002 0.304281497715378 0.954559953348667
0.457417238314889 -1.00620468890045 0.491817612649785
-0.608818175945195 -0.257090036172834 0.707873274832510
-0.344631872366440 -7.874311514300554E-002 -0.303031313697730
1.18893938364061 -0.761484287104093 -1.02743483511944
-0.157694731865907 -1.01222585611162 -1.80767339970237
-8.822185948753386E-002 -9.016848288694845E-002 -0.796435905398598
3.582259284564785E-002 1.24790077512160 1.76152074331945
-6.790652819301594E-002 0.303696338619889 0.956607911531550
0.457180444478648 -1.00301742386294 0.496663615909352
-0.608827148428129 -0.257097442085430 0.707900393447867
-0.339172594966377 -7.123743686445019E-002 -0.304221444544535
1.19087517892709 -0.762207254439041 -1.02983763427112
-0.157457559352146 -1.00852498392411 -1.81343570035181
-8.748095059544783E-002 -8.971638675434372E-002 -0.796379704170675
3.589628025334333E-002 1.24781298216800 1.76177331912866
-6.761633226450547E-002 0.303639442516107 0.956840915180635
0.457211646696177 -1.00279563490465 0.497320206799080
-0.608807544677138 -0.257067370017244 0.707881926993749
-0.334678306735666 -6.463982191248223E-002 -0.305307920606710
1.19121831170842 -0.762251457760139 -1.03009321094539
-0.157443749797098 -1.00817272879150 -1.81406077767933
-8.656774051140112E-002 -8.937929283718611E-002 -0.796308591510714
3.607168096774747E-002 1.24779991538074 1.76152142480131
-6.908551716467289E-002 0.304231180009955 0.954874098095179
0.457473308777374 -1.00579369722672 0.492670817008472
-0.608874088154849 -0.257112367825843 0.707882658877501
-0.344114337675539 -7.800333999513068E-002 -0.303138957776511
1.18922745409550 -0.761542502591960 -1.02781554800409
-0.157603389837287 -1.01166218176892 -1.80857546439526
-8.804241594648060E-002 -9.013405893034150E-002 -0.796426805862465
3.610394414188446E-002 1.24772932313441 1.76178861770045
-6.805841905413618E-002 0.303863965989546 0.956120079872316
0.457317963310374 -1.00388910463290 0.495655894217143
-0.608868745942499 -0.257080153364718 0.707887263128260
-0.338101407672611 -6.926605181534241E-002 -0.304513978463215
1.19056578623852 -0.761976311462736 -1.02926525806182
-0.157580615567976 -1.00943905337872 -1.81201578238476
-8.694788284718373E-002 -8.954447805722696E-002 -0.796330165789524
-0.620865075017674 -5.702767054143531E-002 -0.434328262599193
-0.619615568985818 -5.591895892292729E-002 -0.434357663177782
-0.633912515225344 -6.823547829904651E-002 -0.434062572397706
-0.626057183334056 -6.133604115776201E-002 -0.434249939497085
-0.620955949918552 -5.696891391979189E-002 -0.434342204303987
-0.630513323890891 -6.534574140908654E-002 -0.434122126403949
-0.628757497603029 -6.371602979218709E-002 -0.434174900083768
-0.636175677995105 -7.024478416084806E-002 -0.434007333671745
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.4124499164408 75.6122334886072 85.9360515806917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
64.1843979969612 -9.81084332110483 -17.3926726607562
**************************************************
Configuration num. 356
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.77962428988423 9.646777641234016E-004 -1.866308114414836E-004
0.810253194487791 8.80253516702679 9.349360651871169E-004
6.301478045369703E-002 6.829794657782864E-002 10.6628378261411
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91574637621007 3.74979460016944 0.133383188834245
1.43484494647729 1.41690846200547 1.32026662091545
3.57643585974628 3.29935464952712 2.83242848315452
1.43017125378992 1.41188863538831 4.11656213623569
3.95491407947114 3.78622823148761 5.45267954151846
1.47236976476016 1.46566881121893 6.66760933030715
3.61566456589255 3.33544770226980 8.18070647076465
1.43857173232271 1.43382684470302 9.42439182259898
4.32916279897110 8.16913336465350 0.135208799100835
1.85054059684325 5.82662295266914 1.32675746044345
3.97545887047527 7.70994167278231 2.82763744084938
1.83088850989058 5.79996441819920 4.12465014876579
4.35042677359521 8.19308910182248 5.45765225502887
1.87321071377759 5.88067097768724 6.66251457567423
4.00497483572720 7.73602350238101 8.16747775308216
1.87395910516644 5.82457351148644 9.44723611454662
8.30395366505710 3.76529309611813 0.139009187065804
5.82483188740400 1.43427733871385 1.33776588481535
7.95750270268865 3.28878905167106 2.83034769556718
5.81029816784479 1.41027804570632 4.11261520504910
8.33869015765931 3.79848990464828 5.47400327352654
5.85844986015083 1.45242942838731 6.64841590949932
7.99034770907855 3.33021313275947 8.17280241684027
5.83908552754264 1.43135884498716 9.45413268147934
8.71446092294170 8.17650623774941 0.143669912719610
6.24097852534802 5.82460693755164 1.32806948836036
8.35376848747947 7.69211278785682 2.83936371223102
6.21679303352252 5.80233101386754 4.11953229754824
8.73383620026161 8.20298025874728 5.47103935775495
6.26766908194440 5.85933911481659 6.65874295581567
8.40637106283141 7.72956933472202 8.16599029970255
6.23769656444768 5.82681187760949 9.45680025153613
0.462692110354123 0.497722954320990 5.31705308612709
2.92415924895807 4.38314204506677 1.36545473739371
4.52222195890754 2.74027123491083 1.35579848176526
2.26558722521921 2.10352267533802 4.837442757707675E-002
0.642967841945387 0.852285529795622 2.72934016941801
2.90423919782956 4.39129189850622 4.17552919303973
4.52294483326470 2.73835250023983 4.30101070836550
2.32454340700768 2.20739556177570 2.80106321204862
0.492092765409349 0.548451232069200 10.6396655012889
2.95381557925969 4.41213884662670 6.72070170679248
4.55214780203327 2.77911191266779 6.68117904562809
2.29034742289382 2.14930632372852 5.39269816438596
0.669767885229218 0.856762521250038 8.06857336697374
2.93524147515196 4.41695513689058 9.51424635018119
4.56991368064848 2.76286060991149 9.60040845939018
2.35733360555698 2.24988803943663 8.11841456908904
0.861728147549154 4.89586603419025 5.31945734731435
3.35495647281821 8.78251301371284 1.37890279323317
4.94175315530350 7.13923794175587 1.36847571063800
2.67121754693717 6.51848719646831 5.128087729212778E-002
1.04178536202774 5.24336738164645 2.73803765014567
3.31632192127579 8.81567074908629 4.17082940371765
4.92314156597798 7.13177095139491 4.26072364042018
2.74086357607066 6.61637586723578 2.79306816411724
0.905758965719924 4.94242472099347 10.6539830663809
3.38874065150898 8.81349969832373 6.71361009335136
4.97349428868625 7.17014140688361 6.71287385151763
2.70673783719075 6.55647074549596 5.37074658666737
1.08760149579693 5.27448128991937 8.07105496210023
3.34291370012443 8.82028454865635 9.51114308400249
4.99495230114569 7.15763103339340 9.61435354831050
2.76247979744393 6.64333136065026 8.12125428635770
4.85447832176668 0.489842918946544 5.32677424037312
7.31766420746104 4.38101880704158 1.37832995839753
8.91980849528847 2.72855695463204 1.37216532554368
6.65868501669186 2.10932052512310 4.070484378447886E-002
5.01716231077793 0.825127039859320 2.73241721056817
7.29783610411374 4.39213868085875 4.17174290046535
8.92571456931582 2.73534526009159 4.27074737290305
6.71496124347773 2.22148300150948 2.79498866673970
4.89080272283228 0.543393016635507 10.6540875734960
7.35989441548240 4.41001802233736 6.71188152038223
8.93348206473808 2.76744968531437 6.69545051432092
6.70913501963435 2.14413937304963 5.36888674281163
5.05137965446358 0.874082986187188 8.07016391862583
7.33232936043796 4.43331501934526 9.50772228133495
8.96929700249651 2.78514461559540 9.60523573786319
6.75079905243633 2.24522788662211 8.13035350854662
5.25492847525690 4.88772875291516 5.30559812060627
7.74029241765194 8.79293157858317 1.38445885074152
9.30757918862101 7.12997031155036 1.36576692912166
7.05695784947338 6.53849331497364 6.355374888273442E-002
5.42569962952748 5.25028929911451 2.73892901426233
7.69560605018621 8.81136410395638 4.17591662192987
9.32240250164320 7.13545655001201 4.29064418165398
7.12147372528119 6.62866238090569 2.79430856872399
5.28379380619158 4.94032489296373 10.6395794683161
7.75708861770096 8.80972371695138 6.71934084452326
9.34852649979232 7.17754832643453 6.68498479593505
7.07438873894512 6.55458432290647 5.37388446303838
5.45613949785125 5.27369590113427 8.06528861464320
7.73055541142997 8.82576437635008 9.50322412545717
9.36566933830936 7.17051661036327 9.60799724494076
7.15563768249281 6.64983971597924 8.12716664852681
0.524763832725585 4.23320964593067 2.88475428006534
0.582973991730918 4.29167167766007 8.15881403801967
0.918847352536434 8.59957702049748 2.82151899639390
0.993723453942976 8.64911023480670 8.17448503330099
4.98768947314313 4.21558794134413 2.86709938879116
4.94780676610537 4.17585022181390 8.16838369251143
5.35112573798473 8.63852631879529 2.84635808781486
5.34731029249657 8.59373308937459 8.22150435353015
==================================================
Total energy (eV)
--------------------------------------------------
-732.655300241695
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.175536251759992E-002 0.532614178900459 -0.875906472741990
-0.432552981022811 -0.290343691656645 0.624734416905015
-0.212719586831077 1.28161526842574 -1.247070195078093E-002
-0.305693015096406 0.129197913319580 0.655072202424931
-0.681390295543034 1.03291578042394 0.685832321102282
-0.305092555323146 -0.526443719647842 0.151104479833265
7.528196456235033E-002 1.16831869894280 -0.610543329256418
0.916337252316883 0.582192641365219 1.81292298278351
0.312415345801368 -7.998730758137600E-002 -0.960865876131512
-0.666461407003188 -0.299366193385765 0.563214621630163
-0.256898365038887 0.834030667786729 -7.805831438659108E-002
-3.753912702869055E-002 0.404031213092371 0.475637791816133
0.177531590266541 0.124614364798897 -2.090225309312066E-002
3.463019630257131E-002 -0.718208696882623 0.176938227894449
0.601239445063859 1.10511583988742 -0.124764067444282
0.129719295247586 0.622535467153757 1.22517391018836
0.306416425766737 0.294829358165179 -0.556088884098822
-7.067247593486836E-002 -0.491608943999858 -0.263602552426200
0.670610574968108 1.43777241728475 0.169969955105444
0.213745152190030 0.143376542664733 1.23333289008762
-6.366394184925129E-003 0.122508172700138 -1.04899094005478
-0.715221598502936 -0.308864463104117 0.996748044460498
-0.233073910575592 1.13242605938295 -0.166722165362471
4.464700420093563E-002 0.216543213714577 7.065348095564755E-002
-2.335032664726983E-002 -0.124346628113971 -0.907091773906978
-0.489073347692023 -0.125544624269614 0.398620493673229
1.11583116749709 1.80238826393896 2.111574123453264E-002
7.831114483399466E-002 0.235377218150769 0.753075846533369
0.193241427618686 0.496255790554209 -1.01455411303112
-0.831436442141196 -0.391034033699597 1.18641173999973
-0.408196711173727 1.03790270106383 0.238911287032859
0.157455346703840 0.691968941639121 0.160165955557033
7.665697039411293E-002 1.21650370474683 1.74212734226609
0.332610243795228 6.615241197706737E-003 1.10460151791227
0.587033309967532 -1.11299123423910 0.666856772973102
-0.595541188525050 -0.195856750263349 0.354249471557543
-0.391196734304574 -0.329473923179985 -0.402882605998521
1.14844559402400 -0.657240937431803 -0.998251401638834
0.376276672241345 -1.70419034515777 -2.68274440922051
0.532492472511175 0.402865120778155 -0.814641600122447
-2.861525637276508E-002 0.991968770516820 1.75043740629426
0.220126138838498 0.315315311010523 0.384307106175599
0.638479931341366 -1.35941394252890 0.412746599380831
-0.472896377211673 -0.113028467786164 0.405426479628310
-0.408576905210851 9.792720774433195E-002 -0.833360863936188
1.14106792745759 -0.665554168242765 -1.00812016622474
-0.244290853232381 -0.958578778840545 -1.13220149599346
-0.223106348593988 -0.184265327330179 -0.536587996296476
0.179892707061934 1.33450901612286 1.66025819529188
-9.117631426166657E-002 0.249551392062690 0.971868895342226
0.232967342642214 -0.605565787126355 0.551302781582363
-0.440956710946940 -0.196903643521751 0.465874757505821
-0.258071590916231 -0.102260047866404 -0.321100175992147
1.38799866305249 -0.997836094285806 -0.953331719200722
5.247481115049849E-002 -0.677115098596008 -1.66803122362468
-0.277542416410881 -0.168681767520546 -0.676229988051632
-0.221392137178922 0.957842564398830 1.62954771709220
-0.327381962984895 0.348118769945892 0.914327791134159
0.126284434430313 -0.743371051000697 -0.364223645493657
-0.606774129226355 -0.236007701405381 0.896222276459057
-0.777548734998444 -0.289257956986422 -0.518095319574857
1.04344033618125 -0.617467804840436 -0.967861347878286
-0.686243579005193 -0.488971977687941 -1.39985805740374
-8.336866407541214E-002 5.129517938587726E-002 -0.600851469193915
0.160174389345952 1.37878867076641 1.30521495218008
8.754943629039914E-002 0.149769253165583 0.887280343237775
6.484845629234566E-002 -0.394437541024645 8.709495206345713E-002
-0.538398724883707 -7.322414422990482E-002 1.02120038556384
-0.127747363504359 0.434947730883403 -0.251108165627861
1.07743154888783 -0.588362142249707 -0.898500494495649
-0.147713124139152 -0.749390615836931 -1.59746057459682
-0.730158417396214 -0.462642179621771 -0.778414713704966
-0.149069348636273 1.00058896863389 1.82768921049507
-5.218478888248379E-002 0.436310357951162 0.855092543584188
0.653685015691870 -0.956766895232244 0.707202274318526
-0.953956867382738 -0.300101206965518 0.820571352459072
-0.130863239312900 0.113221529917916 -0.621731765204721
1.30481961897442 -0.775171636615490 -0.816552846330916
-0.154681772835058 -0.895732480091865 -1.98065268724098
5.590713465153065E-002 -1.042288028648204E-002 -0.703390072887153
0.227626182503032 1.49152330958560 1.59654535891190
-0.257450636453618 0.438679915563354 0.914512204420953
0.544187910062099 -0.855620238840996 0.140429504361033
-0.577592996156818 -0.675598645122581 0.347905314264234
-0.257300625537764 -0.224840295750339 -0.580674594462606
1.16686089709991 -0.929049308474423 -0.951887308971272
-0.205790860588912 -0.971231234803528 -1.82264824358589
-0.631308677094303 -0.635653684652280 -0.562369428837292
-4.285349817973098E-002 0.848578698579287 2.00401996954352
0.147071517945160 0.294376814859076 0.722221717923082
0.582484283563136 -1.11194479842334 0.751233505932608
-0.354181669538864 -0.188546663955325 0.656235686482346
9.330386831156701E-002 0.174429070770803 -0.503072284645803
1.38258980791229 -0.694694766791904 -0.803092618721046
-8.420671890597256E-002 -0.726473154856151 -1.73866303621737
0.170329843821270 -0.117754756304177 -0.681024275508012
-0.380779389200994 3.457500238500492E-002 -0.446846566826268
-0.323784282016223 -8.348585620605210E-003 -0.265875132169463
-0.579850827806878 -1.635272006329336E-002 -0.119693765771587
-0.469426249176758 -0.174528867383196 -0.248952609152896
-0.653176255831913 -0.131587121730430 -0.358111156341463
-0.465551140848781 0.147832965787230 -0.258336682626752
-0.306881108524314 -0.144464478074892 -0.272846365652300
-0.397234566421020 0.195775378381380 -0.387271790498484
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
38.5454163761042 75.6037623506139 82.6294717231831
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
67.0662997207294 -9.46511347621707 -14.4537729997293
**************************************************
Configuration num. 357
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78082467416791 2.340661452289648E-003 -7.240264880156722E-005
0.810211486941701 8.80201834374521 2.037261129922481E-003
6.301344168061807E-002 6.829649556186744E-002 10.6626112900788
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91787283582250 3.73542292811035 0.125514625555569
1.42878135781046 1.40282072608669 1.31001344106294
3.58514980177205 3.29937141606138 2.83280821729535
1.42948942787944 1.42817184179658 4.11595494247421
3.95967062265109 3.78317416379568 5.43513109368283
1.47290357404279 1.47068313208730 6.67533596432747
3.63020195259556 3.33747035418637 8.18798153393223
1.41905147180212 1.44042854722525 9.40594119463165
4.34007770744769 8.16939024975413 0.134416908992756
1.85305992982207 5.82653865720361 1.32854100047319
3.97433820813540 7.71915704466463 2.81995597218676
1.83225938421024 5.80433234733729 4.13946877569197
4.35226873434001 8.18939598913118 5.44505251343832
1.86817954722091 5.90134363684514 6.66565699021745
4.01056209629807 7.73779340609342 8.16284964230676
1.88833906121365 5.81864967789919 9.45086473949317
8.30653758348521 3.76664822693716 0.138337723215316
5.82125206528940 1.44531400884123 1.34776003636120
7.95634921631735 3.28315912079522 2.82391203775297
5.80606554623013 1.42561257039436 4.10966995080235
8.34491318275932 3.79721468658262 5.47760307261276
5.85445993792052 1.44714875392792 6.64015174975958
7.99138397526613 3.32736136861268 8.17951562589031
5.83756845059644 1.43502824149596 9.46084277921968
8.72464758231510 8.19005933846287 0.146436358994358
6.24781961065010 5.82338419651892 1.32990279737552
8.34898927892359 7.69111132693634 2.84532643321109
6.21223137897688 5.80984346711100 4.12941321910840
8.72956406600333 8.20445566746015 5.47255388525753
6.26434215150858 5.85728527417126 6.66032249932069
8.41189085869734 7.72918250955217 8.16638172507911
6.23015025434647 5.82455490855919 9.46480588324843
0.463733862976598 0.506194995331477 5.33065520247072
2.91192896799494 4.38069086896575 1.35905988559987
4.52166580186475 2.73815279353785 1.35526509543543
2.25963144712891 2.09419353287447 4.921712320967795E-002
0.655642034191533 0.865417075982518 2.73240575192557
2.90289192945140 4.39093686036902 4.16520560721386
4.51560144668372 2.73654394976002 4.30830210191824
2.32782283451428 2.20556020818881 2.79486809375306
0.497077717027617 0.566220319311395 10.6423921556173
2.94501405392675 4.40972430165063 6.72584245944536
4.54555752988289 2.78287973750403 6.67312275414521
2.28661698072819 2.15367754085319 5.39827742946904
0.680698543542055 0.840779236861999 8.07728552083626
2.93069300719882 4.40465165695301 9.50967548721187
4.56562713948529 2.75185506181338 9.58560623220461
2.35719655748980 2.25262832930067 8.10599227670568
0.857253289045209 4.89892290476214 5.32517715837920
3.36343914582212 8.77793838686527 1.38158411026726
4.95656016018862 7.13714184328425 1.38010744966965
2.66565130699078 6.52348856084311 5.022963757413142E-002
1.04240207073946 5.25143991126117 2.74755792608267
3.32355094773732 8.82251251301740 4.16736892744905
4.89937192436010 7.11905296880626 4.23828834908463
2.75016227601611 6.61184107678908 2.78116034996244
0.855374645654463 4.87941984914964 1.422404249922180E-003
3.39684138940328 8.80838552955948 6.72531386237358
4.98728119382821 7.15667468680050 6.72280856133950
2.70529337854080 6.56492212885756 5.36628973894095
1.09980253549718 5.27761017547388 8.07865413151327
3.34599022374744 8.80713858212908 9.51278404059460
5.01758644488052 7.15082715526242 9.60959948057729
2.76219439022368 6.63172408600304 8.11386602991959
4.85322699374843 0.491226396946794 5.34574651051514
7.30786779488424 4.38383927325300 1.37489968732500
8.92333924137809 2.71486820437247 1.38663738539670
6.66151616179561 2.10616964104062 3.741940887922663E-002
5.00376088149654 0.813018969242994 2.72833483772309
7.30392007003069 4.38428351487684 4.16718925594099
8.92182411036467 2.73203472387677 4.25652964130275
6.71188046568396 2.22673831327216 2.79326508854875
4.83417648245968 0.497526277965089 9.974909858592682E-003
7.36143511047601 4.40502123947404 6.70605405934870
8.91958342413312 2.75628707454413 6.70527881329892
6.72194535494459 2.13815562713143 5.36493360981397
5.04823187587328 0.877963655388853 8.06991413857166
7.35228419804486 4.43893524151899 9.50570553807036
8.98386040292174 2.79961004052759 9.59103646877012
6.76120737717116 2.24260320962085 8.12286085407921
5.24917889192489 4.88622634335379 5.30310906596371
7.74694714405551 8.79714762481495 1.39142064215112
9.29454413564607 7.12117833855370 1.37366166358841
7.04681294434867 6.55563862858554 8.195182014355019E-002
5.42318486548185 5.25421208234193 2.74512905222839
7.69114659721657 8.82034581761099 4.17823655445949
9.31671274751628 7.13916429936962 4.29491536991948
7.12078621713137 6.63067244355221 2.78589857566857
5.28216944251090 4.95208178130124 10.6452450541366
7.75131613733094 8.81093646913880 6.72203005177588
9.34753648577056 7.17762040821227 6.68033801228004
7.05153888455788 6.56157940355549 5.37134731138186
5.45029882512907 5.27888074248244 8.07299021625651
7.73710104531710 8.82336019998725 9.50210046393485
9.36960810905222 7.16756518972284 9.59380149054556
7.16584196856115 6.65009507060017 8.11516641554111
0.463348525769591 4.25488540195100 2.87403071766597
0.566432264495570 4.37119354989411 8.11076928426925
0.842869778825834 8.59238430754219 2.76926830099335
0.968658547867367 8.65865455154625 8.12401525459261
4.96903868121856 4.22505990047715 2.85358338837528
4.89086330108748 4.14161435101567 8.14073960740281
5.31446803208922 8.64925622775239 2.80766762318999
5.30046268440921 8.55543722674793 8.20513779905573
==================================================
Total energy (eV)
--------------------------------------------------
-732.846660654079
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248100765916613 0.854358277709150 -0.676760987032007
-0.376140861112918 -0.198713238549319 1.14674391905957
-0.891876860117757 1.19020372578748 -0.230827700241149
-0.380152051209328 -0.165256484742535 0.417038502723855
-1.21187924551442 1.46001538065499 1.79406937923615
-6.173898040979759E-002 -0.717431019079663 -0.103884828129702
-0.511675129698042 0.867841025014758 -1.18050407852792
1.93571937070293 0.583700446586219 2.64565767343095
0.470572606637747 -0.207958915037343 -1.11174260594892
-0.788338987426133 -0.278736809631924 0.837497052873818
-0.924602196981729 0.303902147815687 -0.137322494758576
-0.212746873426192 0.253654597668541 -0.284965746861454
0.166002204166925 7.984616972574918E-002 0.614458141728341
0.532559480006861 -1.03027318997407 1.495586309148061E-003
0.354660445536792 0.815920429521529 -0.127297424076304
0.195336933956714 0.760716812428233 1.48643355287233
0.497135188469208 0.355638903864698 -5.221725543659714E-002
0.110448240720927 -0.801716039001162 -0.605151241794565
0.792167405139722 1.50308031860598 0.327165274823947
0.256177687766008 -0.330249279683089 1.36808955939585
-0.141895771829497 2.090153883107596E-002 -1.47488485567772
-0.948078843842710 -0.291637177315341 1.41770622329595
-0.874421614447314 0.875541289437941 -0.420029757392543
-0.119788221370943 -0.118567945536252 -0.643271236362640
-0.184118117814476 -0.542482352550260 -0.768869948367907
-0.656580100130177 -5.380110877228533E-002 0.721158312368977
1.29412245448435 1.95004393538775 -7.538976490680370E-002
9.038767077223816E-003 -0.165762377214916 0.166063897378386
0.213063276804526 0.843607027866109 -1.19638042890944
-1.08954295835021 -0.408677349462487 1.75839836506670
-0.920181933902918 0.912876878917454 0.362630354917503
0.202697923866115 0.907827740243810 -0.272210537109969
8.514178994909599E-002 1.10919000898636 1.69223753083149
0.734384444210463 -0.209562211037657 1.01519093519746
0.678648089642490 -1.06432300330250 0.664233238669034
-0.552662106394546 -0.106740010820698 3.323546218046667E-002
-0.472888919663097 -0.545626556935110 -0.581868899089442
1.21739625084658 -0.647036732018110 -0.800536765864159
0.700381265294402 -2.08842563163989 -3.21620255392964
0.968569977595173 0.700001067151503 -0.682975902193920
-0.226332942321155 0.710969272848542 1.65908641716554
0.241294497716915 0.460234184442508 1.091764723178865E-002
0.801241568901469 -1.57829439048236 0.228424297294346
-0.522966513185644 -9.542275851572803E-002 0.340838231248548
-0.647818232145922 0.148544568074564 -1.40301180560526
1.19888594278809 -0.618102973892264 -0.866509919189838
-0.195523393779416 -0.871945875715770 -0.539895998327565
-0.342854816206505 -0.227572994203766 -0.327177811541569
0.222813221211534 1.27716452712845 1.70640091334027
-5.714327393819743E-002 0.185215719884763 0.909480255596998
-4.914126637018490E-002 -0.218505521013626 0.441153163305234
-0.265237787528035 -0.192538959748566 0.451280914800713
-0.267220794864529 -0.202718076026704 -0.303164353880709
1.39866006074623 -0.994925069311862 -0.939226983593321
0.310526982148964 -0.327102526362851 -1.39749406474401
-0.361930614143772 -9.605439184947169E-002 -0.509875572955586
-0.563264731167357 0.704267033842554 1.48999182471327
-0.353050907523547 0.268607822188576 0.608673601086651
-0.274854534203503 -0.447839487175447 -0.984775557609502
-0.560939967449871 -0.208794416531156 1.09589695005576
-1.20552168292030 -0.504941676009181 -0.702153164246213
0.958795872361424 -0.466330351568803 -0.935249708501974
-1.07897830209607 -0.111912633118236 -1.00124691693270
4.648328922163128E-002 0.296624870363240 -0.502985752780493
0.200660807907447 1.36042996594370 0.872673205840859
0.355146673564537 -0.138350375372840 0.751516900724971
-0.312600841915384 0.158967176254356 -0.476528740262855
-0.416299167018087 0.169866804761558 1.17666646290330
0.165727116105467 0.841802663236577 -7.447311731326746E-003
0.885268703133356 -0.333758950825714 -0.728140171733476
-7.970552073007618E-002 -0.530950993718178 -1.24490366007430
-1.12814332233678 -0.680872262383754 -0.816103266434583
-0.316957218581646 0.639898815558675 1.71118005231551
-1.530865553227858E-002 0.552918048417327 1.01759365799857
0.870665398088203 -0.657009331514321 0.890881272720008
-1.18382415145148 -0.230467973544756 0.829525560936476
0.164006401141892 0.383719350287738 -0.580630888810784
1.24252057851966 -0.752386423811113 -0.841436456669380
-0.223060160682851 -0.715533949563565 -2.17050243505488
3.615575444415291E-002 2.247116379636485E-002 -0.438927158006947
0.399912828143337 1.55790204900856 1.49707964408825
-0.427266038215743 0.653974383799376 0.734535262206528
0.715988028996412 -0.806837555634958 -0.375312355776041
-0.386417642397523 -0.911715245278212 -0.176886376470828
-0.156816062991270 -0.322284593876753 -0.666297634754050
1.08710404431899 -1.01664231554184 -0.944020198421123
-0.215134039140496 -1.00116558049676 -1.73125171645617
-0.777910936110901 -0.773350718685859 -0.251518425031421
-0.170205981244261 0.391862364845583 1.98568380927093
0.386686645131318 0.120248351792378 0.621917586129308
0.648706716660906 -1.17235389778431 0.919642187559152
-4.079786747365471E-002 -0.124653719700706 0.691499331003310
0.576955284427072 0.419165761066064 -0.617198607432941
1.41635960668561 -0.607551500543185 -0.728730424157495
-8.054406744764350E-002 -0.429080255750720 -1.50966029896327
0.222280626726475 -0.246955672791901 -0.479624285434740
-8.602528079590174E-002 0.280152625513947 -0.406044309027079
-6.356664779402545E-002 -6.910450027868503E-002 -0.146484713363249
-0.446023674449466 5.484139087915931E-002 0.191614630792202
-0.343896167203514 -0.188779187218464 -5.957876285981160E-002
-0.466262465978185 -1.303111596258945E-002 -0.288206702231027
-0.118740319627615 0.358515125076430 -0.156148011727378
0.119117630247251 2.013159828567953E-002 -0.136440996463725
-7.511873231478007E-002 0.447471919719600 -0.261250780399359
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.3799126094294 76.7564877799756 77.8898118162420
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
69.7888239191365 -9.06340113653860 -11.4041050732995
**************************************************
Configuration num. 358
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78229200090140 4.204019055733604E-003 7.212966298464352E-006
0.810179203747451 8.80161845683463 2.887844956061827E-003
6.301534893115948E-002 6.829856271650385E-002 10.6629340191762
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91754973325202 3.72074577035882 0.117558116914107
1.42355604794458 1.39321839444511 1.30311675638596
3.59416283537015 3.29972124410041 2.83711146552945
1.42616679790414 1.44255530410531 4.10685525208065
3.96199137544813 3.78223999282291 5.41893359388248
1.47245347250053 1.47201735553657 6.68025675898321
3.63885880948601 3.34024850178579 8.19348148883372
1.40368008229701 1.45209472964944 9.38945893771422
4.34917433465728 8.16826484904925 0.132027394307843
1.84994700521271 5.82125956094746 1.33170149772470
3.97462365139316 7.73083319395549 2.81737040706268
1.83566070942426 5.80679262633676 4.15512420709228
4.35486952893511 8.18253660707976 5.44144310352932
1.86035432354344 5.91578553986266 6.67354308764359
4.02043957193528 7.74182927897130 8.16010838153599
1.90313587851897 5.81218710641612 9.46003012432890
8.31097348029337 3.77123430847416 0.139134375036106
5.81335658858257 1.45698587148444 1.35398688787985
7.95282123920121 3.28618848477260 2.82422797191929
5.80441886433901 1.43702457603755 4.10755815616393
8.35281299754504 3.79377468943804 5.48195822690660
5.85100338166706 1.44118239770275 6.63369408355047
7.98726265337163 3.32921043297724 8.18497229603184
5.83755006484703 1.43555967771315 9.46797795786325
8.73524070378677 8.20056877059686 0.149546435048968
6.25143687775270 5.82234262758359 1.33030050398219
8.33792422541098 7.69180706122991 2.84640809613186
6.21024025498530 5.81661281357744 4.13398426847442
8.72801382431936 8.20548551375379 5.47440664626980
6.25602953914092 5.85588108793189 6.66749310747822
8.41624288474159 7.73090518083462 8.16670154184308
6.22748772727751 5.81973372281027 9.47305907545289
0.463797529207617 0.514104298747135 5.35620430128488
2.89643433142471 4.37639910411895 1.35743242070190
4.51985115639809 2.72772015135216 1.35832585407556
2.25241867724997 2.08985664172718 4.772644214396508E-002
0.669143613310739 0.874125799421640 2.73762456844689
2.90868303401017 4.38710591305440 4.15678960156723
4.50549797122384 2.72290047037324 4.30342714331527
2.33844966615760 2.20754880765889 2.78985129479400
0.496222635769083 0.583470391169556 10.6511686694788
2.94637764263252 4.41165891535206 6.73380675829630
4.54320994271829 2.78138004719805 6.66959446614011
2.27574976115112 2.15281480542719 5.40502278055308
0.689437380323941 0.830598947288463 8.08753269400186
2.93083159296487 4.39840251137574 9.49810197060239
4.55427693599614 2.73636331597469 9.57358967608872
2.36254681331815 2.24684717838365 8.09208654629777
0.851781905905597 4.90699297474441 5.33178917547315
3.37443464270714 8.77342405626549 1.38383354233691
4.96955207230167 7.13958950012629 1.38720020854636
2.65662714953317 6.52894277830717 5.320013181023625E-002
1.04711871893417 5.26425355365518 2.75981074290764
3.33299108356839 8.82648633308317 4.16237077211178
4.88520148169084 7.10434868054164 4.21781556300035
2.75902249451060 6.60390335863809 2.77744162587091
0.867838750804027 4.88081691353570 9.954598607874593E-003
3.40445022029737 8.80454231118607 6.73527233550758
4.99386363745427 7.14799677971974 6.73316823687036
2.69826598421714 6.57053007733385 5.36258738361539
1.11010298618139 5.27864291398016 8.09205256798748
3.35353511255221 8.78980809307458 9.50905468587621
5.04174649517944 7.14859491540595 9.60480896884228
2.76028178216711 6.62250190757605 8.10739917857214
4.84523840028185 0.490147887262513 5.35769028850992
7.29716938451240 4.38487653347635 1.36634737755308
8.92310323303311 2.70071552744751 1.39207913137083
6.65929220484127 2.10270494857052 3.734545855563400E-002
4.99131258884699 0.805787251292808 2.72014337911008
7.30326637444491 4.37776672704383 4.15326556451271
8.91829807461274 2.73414489594708 4.24305698093084
6.70908983283778 2.23046455577538 2.78776096486451
4.84411115152984 0.522682563926005 3.468477553908607E-002
7.35941564628142 4.40759573164319 6.70187898955310
8.90465160384784 2.74463369323285 6.72710494589278
6.73079479646260 2.13341295602965 5.36702158856158
5.04638686259562 0.874126373483019 8.06569996094973
7.37933304406226 4.44435691600331 9.50451320773405
9.00191874425570 2.80864793713217 9.58063559873000
6.77917232914647 2.23899401166675 8.12007519651755
5.24024628519523 4.88897488145865 5.30291625573044
7.75603364615853 8.80396367961309 1.40168827850520
9.28859465644566 7.11609956547574 1.38283527628717
7.03839111210687 6.56969044073686 9.777659744393563E-002
5.41976846842665 5.25647704066878 2.75212482656908
7.68755345724064 8.82311196183309 4.18202306324101
9.31521295713546 7.14155595350219 4.29640163219879
7.12079251677720 6.62462039758274 2.77817619820416
5.28123732471654 4.96796514087852 10.6562284390100
7.75371162126771 8.81250805512702 6.72673882957206
9.35273693778741 7.18390285196628 6.67807581926893
7.03026475966496 6.56698483232236 5.37359674235691
5.43825050382161 5.28503602353819 8.08117385369434
7.75256766415784 8.82107344592143 9.49484773064037
9.37834986987259 7.16807612652878 9.57650492884001
7.17878115350612 6.64942356753391 8.10058215661809
0.411088725107666 4.29872740053411 2.84786491351580
0.545705969057275 4.42129936939736 8.02780451420527
9.54316828336341 8.59525226170195 2.72343176476678
0.938882758759813 8.64557522916959 8.04512215028380
4.93430472470043 4.24589989273270 2.83128846433091
4.81317802874383 4.11439968446272 8.11606075049889
5.25590590728581 8.64393289402246 2.78747203419636
5.28336489448689 8.55459256423231 8.17279086347976
==================================================
Total energy (eV)
--------------------------------------------------
-732.878747534738
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.434001667397001 1.06335637893032 -0.392421877773055
-0.304832905738495 -0.202818439337593 1.49473757141338
-1.40179777754622 0.941359949893675 -0.509413787443763
-0.205145590551130 -0.462739462336614 0.569272349174758
-1.35405489728636 1.49936323826798 2.69537654131776
-3.256885456511572E-002 -0.996940772364089 -7.384333960052646E-002
-1.43604484892681 0.335857455264548 -1.64719545458804
2.55157547484259 0.508088495486491 3.33786840610246
0.636014113576757 -0.238685344721043 -0.965812110387446
-0.703756842546087 -5.856332153493046E-002 0.999090941375375
-1.53318212565731 -0.257267666029586 -0.218488522408674
-0.304571803004851 0.258480057804800 -0.918649340300302
7.499149199927049E-002 6.578419290822529E-002 0.625344776024264
1.02229205982706 -1.13889266238775 -8.512815945114241E-002
-0.344562038216547 0.234494609707979 -9.035167143139596E-002
0.132111174494226 0.893651090795819 1.40402680454947
0.757745181669939 0.195347863009179 0.235883980461992
0.220184858377768 -1.19573423287837 -0.596781475669541
0.764596064665156 1.34174495502827 0.242607239782011
0.142156810009793 -0.820512998001684 1.13826117669216
-0.352747551513684 1.048780210301698E-002 -1.66797246533983
-1.05314166040448 -0.188277782511392 1.51947741131411
-1.06044781811463 0.686267217523625 -0.458923747538188
-0.128857589163772 -0.278476294868488 -1.00024582070815
-0.271370286594452 -0.849735174184896 -0.632472890838379
-0.912085493996756 5.118504748865178E-002 1.02918721115389
1.39788952950110 2.02205570339048 -7.773173270554579E-002
-0.174665490163804 -0.401906784717746 -0.128126729567456
0.285825217668939 1.04401482809018 -1.39522999931077
-1.19537323434020 -0.467981820976213 2.08223992021827
-1.13344568920416 0.799812240880524 0.484367086367264
0.192378883018414 1.02615131545797 -0.769221107825465
0.121597150660679 1.07905637308986 1.40655180569340
1.14820538495613 -0.424683262841791 0.834196839999778
0.598647483551388 -0.650973885244376 0.527090411491049
-0.440332598177770 -7.503424764266979E-002 -0.179481010194642
-0.584149665296933 -0.719249713595337 -0.819581293140264
1.09307627854024 -0.555957356423555 -0.620414314827270
0.888690967516968 -1.98361594123954 -3.27493078607824
1.04204250413760 0.802700089471035 -0.570375508914728
-0.192035903254658 0.477870945403403 1.45193721077075
9.318375671206025E-002 0.523858866392764 -0.391755005724678
0.905828366683202 -1.77372438489641 -0.137006745131131
-0.471676366350024 5.755159483187136E-002 0.119556683692910
-0.936036860645031 -0.101271535331970 -2.01415337669072
1.22777349879230 -0.621119599973180 -0.487153333512800
-2.059808075851004E-002 -0.840729053039385 -5.761641620941304E-002
-0.365934198752464 -0.138143259690763 -0.111054022916781
0.192596556334599 1.03593665724580 1.75204511523801
-0.192476255539990 0.258299202905194 0.767774972444698
-0.226746566925770 -0.103660308957500 0.291110878078091
-5.006085330189226E-002 -0.223395582638185 0.460595742757898
-0.471297577432851 -0.525059888935719 -0.323589765008002
1.26968762419314 -0.946136075900536 -0.773284183058991
0.431551149454543 -1.995314212738787E-002 -0.889121662440160
-0.340178294522477 4.709957736027345E-002 -0.452517132378698
-0.845076065582083 0.548370617656815 1.46040785694400
-0.315309702873713 0.162068099287678 0.443461605586112
-0.508065444178604 -0.168872452870915 -1.26874866320530
-0.387859886071444 -0.160536901719458 1.40900328315877
-1.62905639833249 -0.792453743867081 -1.14269327695942
0.939922343822984 -0.247944833118435 -0.840741366079461
-1.39581941428456 0.400311406085457 -0.950335113074287
0.341754115814487 0.620954315994672 -0.354387111483267
0.405413031719971 1.37627907223116 0.672307918135718
0.565766320756775 -0.317879307120431 0.709478043293502
-0.574171118611148 0.684861955075783 -0.673402761788134
-0.230858106028756 0.431170462013966 1.14941035933854
0.517284013121611 1.09174951293181 0.344859895261007
0.870973133042488 -0.186584284662790 -0.347781759587578
-9.409339401040362E-003 -0.346802192906390 -0.956269541921964
-1.24462684493791 -0.707852677530129 -0.713004645039025
-0.540317542193628 0.144863063904505 1.33480526015511
0.153844884881411 0.449411063360343 1.10027857989559
1.00067347382308 -0.198965177750952 0.690334693359519
-1.32239637095424 -0.159687202914995 0.701365846811662
0.334357435649294 0.427320135859445 -0.328963916590774
1.01085993882227 -0.667307261461693 -0.950566161143812
-0.477504886537978 -0.365819649527372 -2.32982160184559
-0.442149693511925 -0.197918740612663 -0.214285363444953
0.585886670958225 1.51600991750129 1.38559417507848
-0.575699584299912 0.706835408269354 0.407200775340648
0.794675615701642 -0.833744970024425 -0.803713278012163
-0.144800975020187 -1.06134389381633 -0.660874274596337
-6.395851560671634E-002 -0.371046865170894 -0.889381913610068
0.984499741303283 -1.00620879000020 -0.896424772526295
-0.302611787139901 -0.898819886407280 -1.66570321123270
-0.831986229450344 -0.822046912258218 -2.140330257560517E-002
-0.329032150126460 -0.107162836211463 1.88676166169884
0.353270538878086 6.959880177616154E-002 0.544083951046497
0.642823010644817 -1.36745794018109 0.988015789247972
0.208204788357155 -0.109754439599923 0.698497196699594
1.22485907298577 0.799031165694378 -0.565389613246598
1.21563116666329 -0.444475923505439 -0.611446384575774
-0.140343356698605 -0.206570917211931 -1.19370607932466
0.174258019316852 -0.359762700895661 -0.252805137013761
0.152681990232634 0.430061055983745 -0.329390686038872
0.146251808570955 1.458428005331457E-002 0.108439005794148
-0.171049604935690 0.176585576783702 0.477960626624700
-0.106281157352214 6.462675292750074E-002 0.217243985997961
-0.212102441297382 9.587424745347595E-002 -0.192373552559284
0.633513850705169 0.772902242979106 -8.994883795137502E-002
0.595325222830719 0.380024679573288 -8.245749479400093E-002
0.401055014594927 0.728597012673411 -0.113111232538694
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
46.2743898944751 78.8610944341383 72.3958459200515
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
72.5682668026773 -8.71240340044944 -8.34430322926277
**************************************************
Configuration num. 359
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78406995211833 6.637745532212803E-003 1.172346073743183E-004
0.810145787150472 8.80122317357141 3.445739971494249E-003
6.302018737867417E-002 6.830380681999040E-002 10.6637527410825
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91625792958236 3.71094154078659 0.109491828473870
1.42055478478128 1.37979250974100 1.29632788592644
3.60444952607233 3.30339370992848 2.83840527930434
1.41918310782007 1.46169625992353 4.10153516486964
3.96393148684223 3.78107793635227 5.40300911637519
1.46960564433961 1.47438539203077 6.68629053976559
3.64757051885075 3.34346040323091 8.19806635866803
1.39420853857752 1.46116616807451 9.37655901393775
4.36280447233600 8.16947297916632 0.129505399057314
1.84684937502325 5.81419431035888 1.33927615507079
3.97363369709026 7.73693719294533 2.81235649232648
1.83305312044140 5.80456074827797 4.16975936238113
4.36093048931899 8.18130975960562 5.44149470970261
1.85823517614217 5.92907097871928 6.67699154988977
4.02919437201835 7.74904991471064 8.16301801156498
1.91944628438269 5.81139193412545 9.47023019622961
8.31890934660044 3.77745373648447 0.142195040316510
5.80273243492278 1.46337057721243 1.35756527318382
7.95093842095064 3.29136388056454 2.81995695507120
5.80649201441847 1.45125037346183 4.10357822466894
8.36241611243915 3.78996823805060 5.48363526581126
5.84259182705672 1.44330024116352 6.62328985809168
7.98495903629137 3.32651454963783 8.18456327698928
5.83425414651023 1.43018158770775 9.47379685794230
8.74453479181587 8.21209692062411 0.150384818016702
6.25638768866499 5.82741859582006 1.33492545956039
8.33052647207766 7.69438436118124 2.84813879384139
6.20871453435261 5.82424197433052 4.13702735167644
8.72509114235347 8.20994476947679 5.47257269136188
6.25195810123712 5.85671881532047 6.67350160512228
8.41736683402333 7.73125677959531 8.16724223913868
6.22927628297812 5.81994392685119 9.47687394982947
0.462155356112623 0.520360779512883 5.39022930811452
2.88794232561775 4.36967942595173 1.36308123098980
4.52451036496217 2.71859129981072 1.36163482127209
2.23300289630780 2.08695760683412 4.766900458995834E-002
0.679168999706476 0.878278302078662 2.74272506804032
2.91525606301830 4.37655533718749 4.14972919062421
4.50040858203381 2.70501196034677 4.28848279271443
2.34964891860097 2.21302192582623 2.78489316731351
0.492003863960920 0.596072106285021 10.6631142116163
2.94698690492031 4.40998261541040 6.73969806307100
4.54351363325713 2.77824226741666 6.67306753892089
2.26394674447983 2.14725969518238 5.40975871760620
0.689436158819385 0.824125281601782 8.08947086372685
2.93476298068461 4.38607606287068 9.49056048351335
4.55089735982022 2.71572870028442 9.56307217987350
2.36782528186360 2.24229764618161 8.08017607839648
0.848625907447732 4.91353180611500 5.34201733133110
3.39270302370055 8.77141277861008 1.38677168342201
4.97726100109067 7.14137229680442 1.39733408198094
2.64565482928571 6.54280553684988 4.985003935108791E-002
1.04723227072650 5.27922676491862 2.77479539243900
3.34939107207728 8.82944388100661 4.14788420323965
4.87740764062228 7.08995493662747 4.19576487928817
2.76405435061951 6.59394731439871 2.77660413405185
0.881273972349802 4.88293372933831 2.434474979521474E-002
3.41025515873023 8.80752787503980 6.74698344166817
4.99536731442913 7.14320576165221 6.74147648281881
2.69641082368018 6.57083353235161 5.35827955454521
1.11349546258104 5.27741887007972 8.10297029166165
3.36192788026182 8.78004083030417 9.50215943293796
5.06044318161119 7.14182871554836 9.60375308187546
2.75590123116581 6.61231642400921 8.09955089150343
4.84329049780350 0.495402937515017 5.36989442243574
7.29570047734300 4.38733705023899 1.36094929754831
8.91979147794824 2.68479657069508 1.40475712758623
6.65832668873824 2.09419882765292 4.109430702091122E-002
4.97976651258143 0.806137778368689 2.71473227583980
7.30637705316552 4.36398838958626 4.13874324042373
8.91162821559732 2.73557251833854 4.22736359741309
6.70123372292016 2.23344208626457 2.77615357659846
4.85540614501591 0.543837920329629 6.203328286908340E-002
7.35984291401256 4.41761641268251 6.69939960394681
8.89151985290273 2.72987589737675 6.75499213128763
6.73041938729605 2.12665233674393 5.37269495155345
5.04606619518713 0.875572518612606 8.06062573592448
7.40946933204362 4.44175948871214 9.50597428007091
9.01875224249170 2.81647913501779 9.56571627041781
6.79375893407465 2.23590577803007 8.11886068660093
5.23599941085849 4.89827799805305 5.31031739144795
6.95962850765559 1.633694162678925E-002 1.40681154343676
9.28521690291497 7.10675769831598 1.39521724736983
7.03011745281458 6.58302919794890 0.104336564770939
5.41706672576580 5.24693288358353 2.75947034162001
7.68726801093314 8.82228210083929 4.18676963745974
9.31381349101614 7.13432067203206 4.30007619549210
7.12043261419887 6.62197094223663 2.76886491808573
5.21657815460033 4.91287855826806 1.041903447269172E-002
7.75707957030025 8.81351663020170 6.73381605088732
9.35370751137907 7.18438599498139 6.67199186192790
7.00649682360456 6.57174199849630 5.37508850764758
5.42879995806619 5.28953386167964 8.08002357493814
7.76992708534475 8.81835451050470 9.48830642500521
9.38779053448885 7.16745864107388 9.55470647403773
7.19978635950802 6.65015463779080 8.08740209319743
9.14261044181247 4.35682626053622 2.81018299861518
0.532059917487637 4.45248188914719 7.94690667997350
9.47449115439858 8.60854235955794 2.70233963424294
0.894868926524313 8.63326572657275 7.95897362547038
4.89153953143514 4.27512860491063 2.79492048166610
4.74085265769403 4.14901635148741 8.07676722471590
5.21222205657401 8.65466651852596 2.76201759179867
5.28450230557699 8.59554049544578 8.13061827062164
==================================================
Total energy (eV)
--------------------------------------------------
-732.872220423367
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.393822602053579 1.06538105271126 -2.259615762687512E-002
-0.398718109185978 -0.176858770316075 1.99538125844144
-1.89857324240012 0.562455688924128 -0.768844543030355
1.145138614114015E-002 -0.826534199319719 0.478562340190737
-1.27977152307077 1.37922602825401 3.32374811278189
-7.117877119545908E-002 -1.34579427009275 9.760541248773930E-002
-2.20267664649779 -0.331373001451724 -1.94330274860194
2.65390927054934 0.393196179595019 3.50895888408801
0.632618972608702 -0.323882799456052 -0.761938815371385
-0.592164627115922 0.259564437748701 0.970136239786047
-2.00074460743314 -0.725113916042829 -0.132834878540671
-0.290855650994001 0.319937859868406 -1.36335133808659
-7.907269881332851E-002 2.879925383240040E-002 0.420287015108199
1.19085940897433 -1.24839155523704 8.552786999973715E-002
-0.859877509417658 -0.235333159074203 -0.182185394410436
-0.229368223924043 0.828046924875994 1.01576203226647
1.04105868633506 -0.109523514306372 0.386963409030607
0.531918697184367 -1.34111789854032 -0.560073589781050
0.682585197888497 1.10700462474742 0.124986170186265
6.381032102822851E-002 -1.23224354147470 0.894382957464043
-0.548308938532331 3.192275418995961E-002 -1.68945242306084
-0.988841431449035 -0.268369372498981 1.71348811023351
-1.05649595690979 0.603888142584254 -0.233563751877766
0.259296123367993 -0.161149113298399 -1.03283079493727
-0.271226467598146 -1.25140651473076 -0.441044460736961
-1.09039972188307 -1.358891796790293E-002 1.17649031318906
1.55744000941989 1.95403134043397 -0.124205680415303
-0.409000791862866 -0.731309087132077 -0.435878281370594
0.461752403329501 1.02979726524433 -1.28845038262384
-1.23716478638159 -0.502146671661988 2.15309205203170
-0.790339175245133 0.957243193015399 0.498155172634861
0.225043997611259 0.854116187237468 -0.956511455973480
0.196320515837684 1.06957216386684 0.911641686423751
1.36862364440182 -0.463663365841617 0.541814747961721
0.367209397893034 -0.241323144078481 0.269642487293728
-7.566021996727479E-002 1.804388071364596E-002 -0.415390859379314
-0.500691454383715 -0.809376238179364 -0.931809990095492
0.904088510245945 -0.349485291033391 -0.427008019817817
0.949591039971030 -1.57185611920419 -2.89206517234232
0.982494558073273 0.787270522152770 -0.460496565326499
-3.138873316960204E-002 0.295453243529849 1.17728823976552
-5.377203500975247E-002 0.587663066685469 -0.817791483672817
0.986935840051655 -1.80865045040476 -0.544324057769475
-0.356933878222312 0.299051998332585 -2.828288325862990E-002
-0.894359767549758 -0.155031067881679 -2.11464098086440
1.09287153907901 -0.426888274130630 -7.016021026199946E-002
-5.127709773733926E-003 -0.511743032964298 0.151231647389642
-0.293257743233872 -2.243560576918695E-002 0.103147009745966
0.125964053182212 0.696716821683305 1.71753977701732
-0.417520546077786 0.360962416853942 0.567811366725172
-0.273166741704684 -5.311456658363543E-002 9.791569678161408E-002
0.165954512217948 -0.382142505831621 0.769448887905202
-0.578995032690329 -0.852873359572158 -0.452885369491247
1.07174880600902 -0.844009396613290 -0.420620444889681
0.505954199391998 0.367698653362472 -0.397967057979446
-0.235049143380495 0.207835934103730 -0.471305813625055
-1.00676246377005 0.402293683805710 1.36772461420237
-0.174507925360712 -1.431338069597538E-002 0.200141571764952
-0.597285452704191 9.648200465267730E-002 -1.35799757303408
-0.227133114744065 -8.457952823787157E-002 1.60741118089483
-1.91357967410389 -1.14557650467203 -1.51866007031526
1.03858875144176 -0.139750205135707 -0.615409019461424
-1.67626710158161 0.988686475991202 -1.07531987447292
0.797362702295337 1.00412166776044 -0.156354834115100
0.438748031549919 1.25376101425127 0.518337699693064
0.598320806797699 -0.336909916308645 0.628256091224679
-0.730941558910761 1.13470395676627 -1.00598849875020
-0.135004493051651 0.639860300471086 0.947513877485754
0.738588338525163 1.06322031550718 0.610051258388467
0.698101491008242 0.156045539891802 7.702618551207317E-002
0.144528401363249 -0.278458261416346 -0.580871852910791
-1.13758335034195 -0.607247935481108 -0.469880387596592
-0.844709455582857 -0.421227862759239 0.849815293288274
0.410468794018102 0.177469221127807 1.10455754389175
1.02840743050219 0.417176457400380 0.173830571242394
-1.19070168313708 8.532742890986829E-002 0.438767963972885
0.359724155219864 0.279010068281716 -0.112802010421082
0.552109562494824 -0.336033911075729 -1.14287545430220
-0.692359211030911 -7.122427344768283E-002 -2.25421494032834
-0.970844228218156 -0.434842298518060 -7.379488649389794E-002
0.602813142165674 1.26499245097248 1.23512665829792
-0.793809629033027 0.598904425702025 0.123086792746723
0.768602004502711 -0.677687304054338 -1.26237885978032
4.449378822181495E-002 -1.17980405929107 -0.885109464913966
0.329038823567102 2.727753271442156E-002 -1.11258133627368
0.766588744264015 -0.869329065499945 -0.862415426897473
-0.448029672708767 -0.622243252729132 -1.58986788788317
-0.934503166045365 -0.901394294087537 0.200034312599213
-0.346243380817693 -0.420563642087174 1.54993054746223
0.138800828820299 0.122323914961964 0.362500749426286
0.646479711098768 -1.55006024683219 0.941147600599975
0.557912661984027 -7.214207748009992E-003 0.680147914663547
1.93356860824164 1.18680207675554 -0.244665303502308
0.850488844915604 -0.246907667766093 -0.506105587016462
-0.213831276620997 -1.670019363109635E-002 -0.726100691435428
-0.355271069695709 -0.748871742795739 -6.284105413994673E-002
0.241469763054166 0.413028446795383 -0.192139714416453
0.388896852317208 0.240326658384155 0.361934388426079
8.469750524139430E-002 0.241355937633047 0.660246072991701
1.202247293578352E-002 0.204158677516863 0.472527220070182
-6.175111833794997E-002 8.229430064808571E-003 -5.297484846553505E-002
1.14079935223485 0.981111638221244 3.540049807244786E-002
0.979451148109621 0.654040432509608 -9.185586326090130E-003
0.548159048886256 0.711704446167595 1.379284902351552E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.3855978966426 81.9836911157682 67.4515753747669
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
75.9349986382418 -8.48421409720412 -5.79572788616684
**************************************************
Configuration num. 360
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78540168700889 9.119738256011183E-003 -6.145547536957202E-005
0.810161768969627 8.80135535297243 4.162837386517903E-003
6.302551553397254E-002 6.830958168841506E-002 10.6646543272731
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91540352731938 3.70194232650156 0.106202211128419
1.41563468039332 1.36812554481904 1.29521172558598
3.61278594841155 3.30337254242571 2.83907087639243
1.41461584227708 1.47815636885798 4.10064169332603
3.96940201582983 3.78210238571912 5.39307256871877
1.46212306200834 1.46990830603912 6.69091120626548
3.65360568009244 3.35172002557116 8.20428661731851
1.39297750432127 1.47221884693590 9.36633966463076
4.37652735044674 8.17076281951188 0.125787504257554
1.84036120086003 5.80952639158566 1.34803555557759
3.97575335509487 7.73885655999281 2.80958311397333
1.82674634766786 5.80120432722284 4.18236895803631
4.36316244042814 8.17843022926278 5.44309737060044
1.86230248929885 5.93636859699517 6.68103777357901
4.03047608726013 7.75947880450484 8.16516573484043
1.93301872666289 5.81055493873206 9.47617976973030
8.32384223292880 3.77763719393416 0.146374598771968
5.79124070969847 1.46829960297334 1.35776787321921
7.94400913657727 3.29791603267493 2.82069237007662
5.80767858678758 1.46595535920072 4.09730441162740
8.36919654916176 3.79024637964457 5.48048595964425
5.83236671639103 1.44394461373325 6.61671492029126
7.98294554241666 3.32304340987015 8.18236179878593
5.83098910213272 1.43282694511753 9.48173294030965
8.75274965784762 8.22406971705616 0.152055026309961
6.26114364350542 5.83336983786251 1.34049315855759
8.31913393881201 7.69742233000789 2.84340704929032
6.20726887682074 5.83325034928698 4.13802361378617
8.71912602222415 8.21621894059753 5.46842599145501
6.24772378047817 5.85807213009838 6.68253072839439
8.41540862492836 7.73159964131076 8.16619301601340
6.22766111080348 5.82176808656020 9.47458327453195
0.461115229334753 0.530824101838550 5.42271707221484
2.88485332707094 4.36657442085038 1.36707805381168
4.52425988867273 2.70798621678887 1.37186008447472
2.21320292829646 2.08649758033195 4.864002243021406E-002
0.686336420358077 0.885055783940145 2.74152522175401
2.92344743338088 4.36762663172392 4.14445871678301
4.49652112769487 2.68548687339131 4.26770242234088
2.35924200602632 2.22281930924071 2.77888303335027
0.426531231059053 0.542465230817262 1.329940974494214E-002
2.94894048411819 4.41397747665073 6.74202599365433
4.54307637111929 2.76709533494504 6.67422205546317
2.25334459365050 2.14300371825407 5.41539870172476
0.686293441865992 0.813208939317119 8.08582135413967
2.93840178503501 4.37308939690095 9.48577168061260
4.55187479286755 2.69513298834692 9.55304674539501
2.37045150597785 2.24297689762048 8.06963744605510
0.844245034749959 4.91888553144258 5.35871680861153
3.41166474701661 8.76943469033110 1.39341554096771
4.98166387970075 7.14675169910513 1.40824060472171
2.63632649735159 6.55385503379478 4.889654846962194E-002
1.04340746743100 5.29087704661042 2.78760980475764
3.35899911236861 8.82995485103438 4.12807090131201
4.87509264981376 7.07864379175022 4.17568380896828
2.76721371370140 6.58579344505175 2.78080976184617
0.891271868665439 4.88850085580463 3.763322428993286E-002
3.41227677803129 8.81093211528942 6.76064312578461
4.99582068385769 7.13967793220586 6.73697134165859
2.69607570147121 6.56924873743889 5.35695878529122
1.11102993232022 5.27573395961996 8.10740078078543
3.36991220797329 8.77285152922160 9.49409326276783
5.07393217932045 7.13511410086949 9.60327453476831
2.75147494396257 6.60518204746303 8.09403153266595
4.83981027183684 0.498016694767059 5.38378517326199
7.29799544335280 4.38733914727342 1.36232890287481
8.91651679773541 2.67621143620555 1.42205600227668
6.65289160683972 2.08751034884687 4.563907809014010E-002
4.97158656724692 0.813821242999603 2.71425393506128
7.30963205709332 4.35501012430939 4.12491523870063
8.90387302020491 2.73916032117235 4.20878147603920
6.68481150475664 2.23855355867209 2.76567396173594
4.86763614978625 0.566643436747801 9.087884138422046E-002
7.35529617017931 4.42075052965472 6.69790694365108
8.88072635092819 2.71721137791999 6.77915028978915
6.72725287093175 2.12464939308199 5.38438879169738
5.04465135602980 0.879087783383212 8.05639694916572
7.44114130670233 4.44780445548237 9.50399662110908
9.02907887260657 2.81625147659783 9.54313345505909
6.80779514613051 2.23900626510807 8.11570265826536
5.23165200645111 4.90451281649135 5.32349890817686
6.96432247892841 3.346993336677154E-002 1.42156794542936
9.28277795975542 7.09317055611446 1.40544900300043
7.02302542790770 6.59375694044232 0.108923222856541
5.42287958699705 5.23379179011965 2.76194211820110
7.69451750856825 8.82201999408855 4.18311031754550
9.31262275578688 7.12336291651712 4.30276515130855
7.11824611049473 6.61881160744736 2.76558982058523
5.21067279695370 4.92420951910338 3.189100812286111E-002
7.76075417634992 8.81833926425299 6.73815854444775
9.35766626388763 7.17849163432545 6.66774503819271
6.98560830478188 6.57936719737127 5.38081583097155
5.42491389809876 5.29978682890904 8.07963656020113
7.78701105938005 8.81869628767051 9.48255842970351
9.39540769487414 7.17112450160739 9.53319360999549
7.21637481875159 6.64562150536421 8.07423790547069
9.13504393995213 4.37922229002056 2.78504721609154
0.554262901143386 4.51229313109906 7.88659360605383
9.41286240424126 8.61489712501700 2.71287201757086
0.850151977753593 8.63330650806925 7.87380953518269
4.84602771119021 4.29053043813246 2.75760785872590
4.70438664531571 4.21638173654171 8.05126682095392
5.17023419999680 8.68514178135581 2.75799969534133
5.30306033224086 8.65223834318784 8.08275225406400
==================================================
Total energy (eV)
--------------------------------------------------
-732.846210862135
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.351554642421541 1.03417880767800 0.448823669933341
-0.378717265116183 -0.152063918440249 2.39036318880001
-2.10154309712434 0.434658284844961 -0.937928257417200
0.130483235268096 -1.14975233096501 -1.294293432853394E-002
-1.21114908320255 1.03598181485685 3.45118877321378
-3.712448992185055E-002 -1.51578984121555 0.186819480194248
-2.00102401430667 -0.527388121004916 -2.36922693610358
2.48278709668718 6.897319692920863E-002 3.31903282321239
0.552193448999526 -0.369415008084083 -0.339481100394831
-0.372269023659006 0.516768923405370 0.904123363264569
-2.36207487849408 -1.10980258772740 -0.170969977135178
-0.176536072815651 0.480508227007953 -1.67012670350922
-0.207628561338613 4.383425237373373E-002 6.770246498657655E-002
1.30189472178110 -1.15015243657622 -1.435478289258738E-002
-0.966298679652636 -0.477937110917240 -0.334062120147167
-0.515837000701624 0.872303573323023 0.967503159223596
1.32000804577774 -0.262851091075212 0.577952466922516
0.763837908854546 -1.43730810635333 -0.231832093638181
0.612407155443962 0.928855701436499 -0.152290915716358
7.431426344774580E-002 -1.54517520059623 0.856927688580360
-0.730165775265890 -4.724734101189673E-002 -1.62529392463253
-0.879084703639072 -0.274576795604915 1.66443687434782
-1.02617466422613 0.537538796669929 -0.102175526589425
0.624960104265354 -0.217935473737544 -1.13388855630825
-0.301762306427317 -1.53607938609541 -0.134436089651578
-1.30371487674800 -0.136435590427205 1.35279871553578
1.87636805715591 1.94057689881582 -8.864163436519013E-002
-0.667548885530736 -1.01354433767188 -0.698301111445774
0.768421418394016 0.772963741905970 -1.22132638009574
-1.16120079100818 -0.415187337281192 1.84072664978363
-0.299772266103242 1.17043500580633 0.500227290276127
0.377035539464296 0.785345306002868 -0.600117100713844
0.158940546455116 0.949923809095722 0.452197166668469
1.39365759388650 -0.450120124728075 0.275219826267770
0.184892703801059 8.272682935055760E-002 -0.246957621396953
0.270264442460800 0.112296897185447 -0.612706259437711
-0.328972238632878 -0.808658814642230 -0.680894944723645
0.649740160285783 -0.145519016603516 -0.166332507346530
0.906669278835865 -1.04315678896837 -2.16456439653574
0.814195974193731 0.665223707772687 -0.291817097512000
3.032645961244970E-002 6.789844851513606E-002 0.855265341927053
-0.195020858979875 0.584147316265525 -1.05183623645847
0.953388467250044 -1.58765707233511 -0.699511874201577
-0.282040500717892 0.463838399923268 -9.938173022126061E-002
-0.562064110338245 5.704592004403204E-002 -1.73730767797037
0.874047712159824 -0.192341280756046 0.251582558829582
-0.108885968065136 -6.863647483286421E-002 0.324330166022493
-0.227291218481416 4.385175596049298E-002 0.309086027815520
9.149241437122556E-002 0.358547841424260 1.60442422023300
-0.649421599975912 0.519756294863860 0.228127935751403
-0.193093556074093 -8.797687949528354E-002 -0.103369886592090
0.321811942955346 -0.499048281701597 0.913009303616322
-0.695346427489162 -1.23541227089439 -0.529610837098742
0.981593827667614 -0.763534070535448 0.131576038460905
0.525420199751410 0.665934054133744 4.551995302467424E-002
-0.167869894226238 0.308502664616824 -0.544204106022565
-1.18444463412675 0.141120712321532 1.15355658859792
-1.822887865880513E-002 -0.194778550585418 -7.123234782209559E-002
-0.723429452231724 0.296324939775852 -1.11178496863531
-7.766060164787890E-002 -4.451720942159916E-003 1.72021490125481
-1.37380602040262 -0.481138330863346 -1.42234889594862
1.12657961456414 -6.005370660954273E-003 -0.361343817006064
-1.88884603599897 1.50987028768600 -1.20900616562683
1.11047213289982 1.19190228672736 4.149953731432551E-002
0.464513449653776 1.12479473519573 0.350889309886845
0.609793855381802 -0.291384930663752 0.447346616359707
-0.846984295801211 1.46630003595201 -1.45008246109128
0.139303093679897 0.967942900780735 0.747459727590206
0.828759023832220 0.852106196086465 0.763003836840237
0.565330383973520 0.455956782211057 0.511772498818242
0.300243088465401 -0.264109889946144 -8.059532760157376E-002
-0.785834900338722 -0.370595022511999 -0.248450370975764
-1.22959732374165 -1.04945041737918 0.218647037622628
0.742487117141434 -3.529909282767617E-003 1.22589036817931
1.03870797916591 1.14426495293805 -0.179304199729455
-1.06411882562214 0.229959826583406 2.814537433637389E-002
0.464774983193310 0.186112713462815 0.145683565999074
0.195194571753469 -0.208121035451536 -1.36935386822053
-0.912240302098185 0.409435693760124 -2.02640037938752
-1.65661742948359 -0.829103168568053 0.136273538381773
0.731753670639786 1.12774067630950 1.05759125818182
-0.809148694917594 0.335070144134306 -0.397348218707538
0.621867332117796 -0.390315737386764 -1.70031454171421
0.164354760013971 -1.27568078487833 -1.08129352139830
0.681789098412801 0.444578053245862 -1.17016466202583
0.355754843012152 -0.586925829896331 -0.598825899479166
-0.584219726098761 -0.364841148424287 -1.35579405447210
-0.934397527395159 -0.890388212416724 0.310930854310263
-0.211379153713412 -0.637331226410569 1.02284656715592
-0.123971315428092 0.119100046582719 0.214970330819807
0.522540188105128 -1.53011041677327 0.807511959364907
0.833358854865640 -2.462442008364843E-002 0.607910560736962
2.38678097799032 1.42767272986384 -1.534291034372291E-002
0.425741135338718 -2.143751295329925E-002 -0.394729841854942
-0.207458654831694 3.834763291629001E-002 -0.367150616164656
-0.757521366505501 -0.963677741993389 9.858157993852658E-002
0.226830270651483 0.380564942492660 -9.747544565269443E-002
-0.222705489452978 -0.736114234579554 0.237649871007090
0.302691294677857 0.235508173069448 0.696989382199235
-1.013424557188265E-002 0.181512352380971 0.705555061374448
-5.095866861989309E-002 -5.784863283731726E-002 6.906738879932026E-002
0.667377846722930 0.387314132746514 0.152839110734251
1.20925098819087 0.836575508557251 2.007941628530581E-002
0.382585336967654 0.399554616410451 0.133115342845485
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
58.5085146559183 86.7044191800829 64.4138819626544
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
79.7130475037009 -9.02196229513417 -3.94137486890241
**************************************************
Configuration num. 361
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78662327852530 1.158641387181950E-002 -3.591529364341817E-004
0.810214797928897 8.80190530877639 4.615284697152951E-003
6.303266481344963E-002 6.831733036426992E-002 10.6658640689732
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91555006090184 3.69808747200435 0.104071092276445
1.41127311752442 1.36080744212066 1.29562674337030
3.61726603177257 3.29689475398772 2.83331971065993
1.41565776180632 1.49043539768154 4.10194864908587
3.97147126896217 3.78625331843476 5.38740876152567
1.44911133900534 1.46777904112600 6.69350873211840
3.65771407047364 3.35815886161739 8.20612017732970
1.39344417729662 1.48620812769776 9.35380673846420
4.38458935346405 8.17133640210928 0.120725400460232
1.83000825509053 5.80183740592455 1.35555051650161
3.97324371908106 7.74322725603847 2.80917032693190
1.81738189237112 5.79876430560734 4.19188161680241
4.36113982196782 8.17882883429724 5.44321372548987
1.87159231971924 5.94241069754321 6.68744321879052
4.02790801144197 7.76186846971171 8.16394240517893
1.93839538075781 5.81381343118777 9.48057432812693
8.33487985252108 3.77945304139851 0.151209752672819
5.78253897906861 1.46674371728167 1.35454180780552
7.93992833050585 3.30107069326396 2.82611262386203
5.81167531258994 1.48031035782637 4.09166879421522
8.37039498365132 3.79447529816559 5.47642087258610
5.82068554083662 1.44499302115478 6.60949711541274
7.98028141414552 3.31989045384767 8.17845478888026
5.83254392155783 1.43966632972115 9.48040816167268
8.75808995711127 8.23236521685981 0.155705509017152
6.26549121482255 5.83880091509317 1.34408792177037
8.31717865533972 7.70308932794775 2.83723306570887
6.20405765034308 5.84143763677367 4.13240194662295
8.72040182617463 8.22424266008811 5.46143121167792
6.24400490302203 5.85498929944254 6.68842190639782
8.42035242294495 7.73419678562104 8.16620974024281
6.22785775131763 5.82002416004471 9.47444441532392
0.466679612021394 0.533912374107312 5.45384221156990
2.88136030329271 4.36906913204368 1.36984687698478
4.52416077533895 2.70497419382254 1.38290972193517
2.19543723291298 2.09452706187607 5.075342911419928E-002
0.688168556481122 0.886342538027371 2.73147363962483
2.92570059109019 4.35797026924056 4.13532221620952
4.49420882812481 2.66660403907682 4.24607655204816
2.37314632128103 2.23909858786711 2.76964779512148
0.421525961354333 0.555561945380793 2.651713203159953E-002
2.94710831169639 4.42016947211889 6.74186344350489
4.54369424340912 2.76003763452147 6.67142062581935
2.24996210300266 2.13580646285368 5.42559800409548
0.678742230538597 0.800960721221362 8.07338434896320
2.94093192330393 4.35865778135834 9.48303766561705
4.55546617263153 2.67968411347193 9.55132114760348
2.36964177654340 2.24231896126721 8.05957854315385
0.841305676430778 4.93101643596513 5.37906400456234
3.42193718549661 8.76952050435838 1.39366384204073
4.99004485598985 7.14944249397093 1.42301630223610
2.62919762421100 6.56571217684587 4.949083054913813E-002
1.02631306248599 5.30062403181359 2.79665272804044
3.37115471637263 8.82990241249170 4.11027670472247
4.87772339872462 7.06745987423762 4.15510789883052
2.76651440270977 6.57964572707681 2.78351040420229
0.898857585263517 4.90053956611127 5.939520677955901E-002
3.41775272903564 8.80531580462572 6.77257227251778
4.99043334273407 7.13924853341526 6.72759942818710
2.69933310975787 6.56466490575059 5.35912604696130
1.10732046497826 5.26988661268086 8.10620963823909
3.37686059788899 8.76388760817157 9.48551466134287
5.08900193170614 7.13453147136448 9.59980576833644
2.74755854862891 6.60310603213303 8.08767665654853
4.82835444584008 0.505478948385171 5.39528630590232
7.29770778029227 4.39366059112681 1.36871124323218
8.91178712394349 2.67151693035929 1.43048393243800
6.65422586719256 2.08350085788927 5.433259438633949E-002
4.96816026373757 0.815662606322705 2.71483942295656
7.31318694102112 4.34855215077391 4.10761480168702
8.90345740638893 2.74601694783809 4.18653773894223
6.66230509261842 2.23562868233951 2.75204629938028
4.87924283266098 0.581362022616966 0.112698006836668
7.35109047971833 4.42564642397232 6.69580014232253
8.87269453152996 2.70992897145984 6.79968576109759
6.72728105477200 2.11805602486181 5.39676349515933
5.04766298881489 0.877488738780158 8.05658003463381
7.47109612062631 4.45621542315283 9.50185601015076
9.03948328494592 2.81467737350846 9.51469751246299
6.81850296641996 2.23840372966536 8.10832640744237
5.22621394523965 4.90928757414539 5.34309700062989
6.96618395690859 4.926235071154963E-002 1.43950945066223
9.28225387410666 7.08388286310681 1.41187972534298
7.02009328038343 6.60038491748523 0.110642941413819
5.42116623526090 5.22126881798559 2.76666046216066
7.71127847811232 8.81859084801270 4.17717753179865
9.31316969643783 7.11096368500842 4.30435188736745
7.10846518503119 6.61715477641676 2.76424720835513
5.20340688262300 4.93434582860863 4.602983545649188E-002
7.76341123896523 8.82601448165040 6.74501454790519
9.35899807369800 7.16952805204536 6.66773878309023
6.97023439948997 6.59303708426385 5.38269832212808
5.42775973482749 5.30778861494505 8.08502455785587
7.80471899157244 8.82259940082338 9.47404965621120
9.40692895478230 7.16979654041138 9.51149917653163
7.22800504029998 6.64500094195245 8.06426152177260
9.14422964428481 4.41440173620011 2.75836453610913
0.560609615771920 4.52403964058881 7.87393197197352
9.36834639107487 8.62980921821874 2.75765627793518
9.61754055917281 8.66001163151642 7.78886857825293
4.80214559922778 4.30506912588029 2.72783705756229
4.69756551930444 4.26536907070185 8.03764139397624
5.15487989426246 8.75529809380618 2.75707400082788
5.33864075910473 8.71887073443404 8.02965881769809
==================================================
Total energy (eV)
--------------------------------------------------
-732.783727302613
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.369807384443865 1.02432736501226 0.793797207336246
-0.397806971328710 -8.397062081839426E-002 2.45911257847748
-1.80665776597513 0.846209514355526 -0.939980522685480
9.723211504906758E-002 -1.35958758461625 -0.732948136244672
-1.19257736237556 0.696391979667362 3.28454794950033
4.864991349177098E-002 -1.50359610438000 0.263429305189019
-1.52915665052450 -0.249833983317069 -2.64880535370823
2.19694525030228 -0.269641072696990 3.17444741901893
0.562802199965497 -0.513353013900993 -5.981250134978301E-003
-2.106807509973045E-002 0.849130910669008 0.722748526259118
-2.47765741169050 -1.63903733446677 -0.345115143435998
-1.144117285133793E-002 0.618720359314392 -1.69181729943593
-0.187578933401027 -0.152759790179343 -0.128393131168729
1.08624294376796 -1.30606405401206 -2.590613706755940E-002
-0.939397784512774 -0.654983577032281 -0.476596430868208
-0.716099836964448 0.759402029255293 0.744614035639967
1.26271343877091 -0.313778906542817 0.599113999045003
1.05089365595189 -1.30905099199404 -0.129747951992865
0.282504301789166 0.675113776568621 -0.671263377014966
0.163263968084712 -1.77503181230577 1.01458409580848
-0.697138665021460 -9.477098428479824E-003 -1.33850046717675
-0.695573192343890 -0.241388591921796 1.58395478010616
-0.741197361365485 0.863238149686125 -2.340954802814196E-002
1.04137963500922 -0.158806509523562 -0.702864895128965
-0.315473476765665 -1.65629067971798 8.891655461798186E-002
-1.48704910105217 -0.300662008386617 1.62215942946756
1.91031009504360 1.67365304877963 -9.908587604495650E-002
-0.759559470248982 -1.13591684546944 -0.677125519448780
0.847046037391073 0.357579442131595 -0.944745453138795
-0.948417110922561 -0.236833749162048 1.52818414844326
-3.037298659204454E-002 1.13133092667801 0.342778417100484
0.646847205793336 0.776299837129362 -0.366645367482580
0.103290355460029 0.888143294622349 -7.776162703191615E-002
1.37697103758511 -0.467375932012212 4.936830919845994E-002
0.123869051230066 0.101781008922165 -0.756489053161802
0.511770504604879 4.803585418613920E-002 -0.787320129184003
0.260397450176640 -0.404399096665434 -6.913541518309826E-002
0.428093138667913 3.725744655563479E-002 0.163060258332552
0.844248711733232 -0.538196991747563 -1.41423630955367
0.195517905028353 7.033849506480952E-002 -6.361305266113068E-002
0.110718033611688 -0.139127837480694 0.486792479391836
-0.186458005567041 0.471621316331863 -1.21006595204401
0.927665121376407 -1.54946998609531 -0.788088827869068
-0.265872400730275 0.565905665712077 -0.330631929560950
-0.124601455101569 0.309308342230621 -1.06793572192383
0.586760554796463 0.131846783086527 0.531726195828873
-0.198485286788918 0.137798894920233 0.359651258582186
-0.118404971402070 4.139438354973331E-002 0.453503977066460
-4.885360762551126E-002 -0.100945897032747 1.34692369365990
-0.642330374157433 0.574367647120938 0.106148346491360
-0.312436363193537 0.211221945882112 -0.277267628558332
0.415815232241942 -0.636082461002459 0.989731749156396
-0.590174160638521 -1.41481734518547 -0.560581053372257
0.861381867837773 -0.614977461859340 0.486285307153050
0.349036832914211 1.20371462453404 0.343112891398859
-0.196370815912756 0.362694331347678 -0.559410248419028
-1.35831673020967 -0.179281728475901 0.816176814887287
-4.363321721181994E-002 -9.643743000398679E-002 -0.259073668503899
-0.662262230738238 0.372197714914691 -0.727799895915025
3.973167871478004E-002 0.124326711282640 1.62851492062666
-0.774913029233819 8.635140067953302E-002 -1.01991322271523
1.15088080168193 0.225418027233605 -0.187419300564097
-2.08738502843329 1.93602163618830 -1.28709037047233
1.34843326430916 1.26638957050320 0.282752149401252
0.586396023958566 0.949838087247343 0.176915229146916
0.778887782463716 -0.405415654012720 0.202281827137934
-0.904395175104833 1.74510773399486 -1.63114214970602
0.227680991630892 1.12283600764652 0.379289873811886
0.869684631720162 0.719065866215344 0.866590181935212
0.473416313519789 0.640267916088222 0.955483821603254
0.443055976135899 -0.298753039526418 0.465541807679671
-0.204996068807149 4.089379783383561E-002 5.243591995704364E-002
-1.55428410302838 -1.53419523288768 -0.363358909436009
0.845023757853800 -0.152720168920901 1.13075122767085
1.09728541303887 1.44847089791799 -0.843383228988919
-0.923385368179702 0.421834385549306 -0.470554513422559
0.411381751799678 0.181120752195947 0.161859642686099
-0.150169313424453 -0.182594805601232 -1.31554505784328
-1.08920691148443 0.726110162812517 -1.48224435610365
-2.29779924064484 -1.14861917350171 0.364365285534161
0.906835594617882 1.09206716866083 0.757470661462417
-0.799126796804668 5.549394171258901E-002 -0.938624595076241
0.456466259983634 -0.117567866430811 -1.97862167821167
0.242513707484680 -1.28012030386964 -1.17814622746840
1.12181624207158 0.875849804257089 -1.28061601106355
-0.323360320304188 -9.601902913731800E-002 -0.209984339319621
-0.610512193543842 -0.208177165969207 -1.04970106800930
-0.545958371337470 -0.600561159693106 0.362937746674025
-9.186557390219328E-002 -0.757546486632683 0.671531314459285
-0.266934562943137 8.433947295211700E-002 -6.084748470944135E-002
0.426621717031489 -1.28446624168837 0.625921208810467
0.855514166163533 -0.261380046316380 0.525846290433127
2.65484092014730 1.68833958923395 6.744122658910342E-003
0.149473267352056 0.111337436417482 -0.220651203598535
-0.275785761807187 0.246775443369264 -2.972850294425613E-002
-0.953002413266775 -0.990957645494695 0.227499752872308
0.107576767552703 0.195827106374465 4.098518089863566E-003
-0.631032099520676 -1.29361797281670 7.505129710458791E-002
0.349474514911457 4.845038917753889E-003 0.563751860160785
-0.174645983836412 -1.120900863517240E-002 0.938007870626975
-0.215565093946634 -0.242187577274410 0.178442685372664
-6.942503961904371E-002 -0.444539054672746 0.286105051403076
1.01405561230369 0.577182823401551 9.957155291907334E-003
0.164171630764429 -5.563743922251464E-002 0.246231759851593
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
62.0121833648634 89.6473876007771 63.9266166444370
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
81.4006657606464 -9.92413003137721 -2.85314881217530
**************************************************
Configuration num. 362
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78764581618149 1.386789550781386E-002 -6.410110860814930E-004
0.810270185691275 8.80249053570892 4.900857092931052E-003
6.304119265734151E-002 6.832657318353201E-002 10.6673070798950
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91663024868786 3.69627485887165 0.100808869842538
1.39901705135885 1.35821549872397 1.30639205294293
3.61386050382509 3.29591155015331 2.82413948391771
1.41302813019534 1.50239176022964 4.10364692328554
3.97268538245403 3.78747557367574 5.38418808415569
1.42558187488501 1.46040984670643 6.69585150858508
3.65852092626970 3.36221900018775 8.20183384426459
1.39673968092246 1.50013936633416 9.34255715938487
4.39393539725516 8.16931875778254 0.118109019654898
1.81786902802382 5.79550305174949 1.35688600177738
3.96409190778392 7.74268442646214 2.80796117429818
1.81093179314459 5.79627355774117 4.20077587175827
4.35943606582546 8.17844327300268 5.44375523971734
1.88046275636001 5.94522525665505 6.69055427270931
4.02586882765076 7.76245524892976 8.15899814957386
1.94429135358896 5.82056497605764 9.48376191265579
8.34647951603086 3.77743664529469 0.149172262503978
5.77254680009259 1.46314777239354 1.35188406281926
7.93963642386768 3.29999515470209 2.83225618090587
5.81965040220512 1.48758882255177 4.08318417417974
8.36760433064683 3.80204694115355 5.47060661387708
5.81057420885128 1.44261959890465 6.60339730227075
7.97348094590070 3.32157530658231 8.17276255265918
5.83043673860341 1.44436817449080 9.47722593713260
8.76219461194568 8.23418619629813 0.158124039424902
6.26859735931271 5.84387921057945 1.34947230717489
8.31885015979375 7.71215516953772 2.83099414741268
6.20330972934728 5.84811871319526 4.12855023961941
8.72246963035529 8.23666290295778 5.45700996482759
6.24256729068189 5.85479661948317 6.69653429924292
8.42619589176214 7.73974857477992 8.16958692770442
6.22714468100484 5.81935684654471 9.47462264805035
0.472765292080118 0.533443109242493 5.48435515401294
2.87783328703240 4.37210896650377 1.36728343285029
4.52177513212388 2.70333510804814 1.38988571184854
2.18018727423492 2.10381021106835 5.108363252610305E-002
0.686154659544513 0.889340173998932 2.71916398596606
2.93146998887193 4.34740141575362 4.12605487273807
4.49361953178338 2.64811704015395 4.22830288480681
2.38505686354408 2.25247497718640 2.76646398959119
0.423189567634999 0.569125767647733 3.703885974006788E-002
2.94823707664216 4.42593620809182 6.74023578473199
4.54743650809966 2.75411317314899 6.66686583595299
2.24500449409036 2.13166729067829 5.43256660783905
0.669576292550045 0.787788447251316 8.05739180035874
2.94434238179114 4.35067976556975 9.48184259019766
4.55540388262555 2.67245123853478 9.54794572864772
2.37788205577122 2.24330380974847 8.05459125923073
0.834112987519017 4.94644519909481 5.39656856307454
3.43612355586680 8.77182516102059 1.39202773494979
5.00092470644368 7.14281334435420 1.43514059929352
2.61934038157224 6.57141837704675 5.337739123529048E-002
1.00798007055083 5.30605413243627 2.80194574976535
3.38135263232938 8.83217320202290 4.09077334843961
4.88163361269345 7.06162731351176 4.14064091456770
2.76717110928953 6.57531973432066 2.77771677897153
0.900006211800884 4.91248191110172 7.748465389675616E-002
3.41634933138719 8.80503706101399 6.78928359553826
4.98094951433261 7.13758549899204 6.71487116794009
2.71148624722158 6.55933973354304 5.36222747359354
1.10371074040969 5.26601468790473 8.10169049398539
3.39615249678739 8.75878093531105 9.47935281854507
5.09695981487511 7.13655317533910 9.58755986834801
2.74731718996969 6.60846757655879 8.07955086814813
4.81491323789733 0.510955563479303 5.41244454886035
7.29598177686318 4.39316507284158 1.37386870286975
8.90984623431492 2.67677762730075 1.43158925070307
6.64978093053310 2.08316523862615 6.258133006034339E-002
4.96333996885396 0.813974931373268 2.71412892694701
7.31368502446254 4.33914500495743 4.08709321074363
8.90288592659982 2.75235013957113 4.16035075358401
6.64148483845430 2.23847537035438 2.73998879955326
4.88645557602948 0.592891507035937 0.128461872308456
7.35072267288092 4.43204637773666 6.69227978938784
8.86956147652953 2.70471956139527 6.81946596096342
6.72403628322000 2.11537498456383 5.40895149346876
5.06010417092512 0.877967207091159 8.05432021614742
7.49544414368888 4.45756434662791 9.49727123314032
9.04613765091161 2.81599911560223 9.49075500072809
6.82794107318085 2.23214665011427 8.09940737597278
5.22293957834722 4.90920442736076 5.36299149507966
6.97016226962928 6.570179956581888E-002 1.44821427012109
9.28026902176165 7.08018051457050 1.41516906425559
7.01495963228770 6.60827582553733 0.109300991213180
5.41953310430468 5.21369820124186 2.76709439190815
7.72522433633274 8.81371914867421 4.17151869559962
9.31324558179639 7.10048600189047 4.30477360766602
7.09516625611466 6.61317464202450 2.76314335320286
5.19481308749772 4.94222388377596 6.566461145480175E-002
7.76628407706540 8.84002981448863 6.75634223390238
9.36191532975535 7.16547467617012 6.66815132322019
6.95382326164110 6.61143744843083 5.38519674009450
5.43053554944758 5.31736670634567 8.09043226868907
7.81657466490956 8.81412102314409 9.46541742103666
9.41727052706118 7.16602523028627 9.48956648443628
7.24128548662395 6.64926158474291 8.05998336947646
9.15885991868775 4.45302634121826 2.70749173972879
0.534343719824167 4.46315250358156 7.86408510810259
9.37141033993365 8.63642921163849 2.84024584276604
9.59561682048530 8.65059240497588 7.77480881339261
4.74836420387482 4.30950792324894 2.70711965402328
4.69894858149499 4.28676291425573 8.04848251691446
5.20398836069513 8.81256817499858 2.76137793108271
5.33362806449364 8.78934866534833 7.99798229077718
==================================================
Total energy (eV)
--------------------------------------------------
-732.683307698320
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.439109914959342 1.01220802485039 0.963038398902112
-3.412007392835254E-002 0.260409806394955 1.63608135478353
-1.26305251643963 1.29512045424981 -0.859822724748226
0.219993208654248 -1.41107990923374 -1.16386564766060
-1.09234232056700 0.410274218900548 3.14138368572520
0.373074877270283 -1.22735855607625 0.322398372541938
-1.20614421178848 5.946295564719484E-002 -2.76931493868118
1.88264681419191 -0.506173962464887 2.89048917895379
0.567201532125715 -0.604487841105784 -7.904178194050437E-002
0.319031416946112 0.979503734408501 0.559346636797901
-2.52301106598367 -2.05036825285530 -0.546988677605783
0.101628845561181 0.678429680636726 -1.59490708343879
-0.276314693615037 -0.247662121305053 3.755824864090875E-002
0.652472079289086 -1.50544039741245 0.338901348097059
-0.969620364663666 -0.810272421020266 -0.536501620637472
-1.08020825863315 0.436837867430284 0.138351068805442
1.07168455640816 -0.201141080600450 0.479130513086031
1.40580319028522 -0.859488920161637 -0.400707028499836
-0.238333629107272 0.570295890419701 -1.37645929858975
0.234726516518334 -1.58141338223034 1.56684746151677
-0.608848435959845 -7.335655153479227E-003 -0.837376307887237
-0.490807371295811 -0.132166211462607 1.63543496068231
-0.285981903040194 1.27739761796201 6.201016155078169E-002
1.45970297626446 7.332131880973952E-004 -0.394127796405540
-0.212221407466666 -1.58983719999731 -4.298221097522234E-002
-1.56432486004204 -0.695305731279504 1.72884963122465
2.04292046922701 1.45523409064946 -0.181440071661159
-0.927913928783470 -1.39219232109337 -0.711143695179802
0.921555374953188 -0.200043926627393 -0.400298516401762
-0.734889171671616 -0.128157779327038 1.29008951711355
1.580551839797606E-003 0.843970415243475 9.636501666266103E-002
0.909490914309431 0.717435540189875 -0.181876410525720
-1.906593612953783E-002 0.833057819949436 -0.805412667412500
1.24570868193116 -0.475390430317654 -1.160690386153020E-002
0.113227174653039 -7.807057650669903E-002 -1.07678507427494
0.616118710448620 -0.124325202227065 -0.611609140016237
0.660547025934993 -8.611981120289157E-002 0.635394537517785
4.161532401491201E-002 0.333134080703990 0.457107891928418
0.791845529330547 -0.223615246894449 -0.953912173040023
-0.544833747910943 -0.580694330131960 4.433797663045119E-002
-4.121425944498262E-002 -0.521360629816785 0.288025940718995
-0.117276387801227 0.326532608544683 -1.33363140833648
0.826668701985497 -1.47568811890544 -0.805318501116102
-0.380865053736011 0.514457814327176 -0.433438914141989
0.418138340900390 0.733500302453414 -6.071126681573359E-002
0.379833711311413 0.405458929585132 0.726152738026288
-0.160279973354954 0.108305999592918 0.472754389091115
-0.286004493890486 -0.139975425917043 0.476148364637484
-6.733176266760553E-002 -0.525593983207343 0.965308137748031
-0.498990492508481 0.498840103811699 0.402965850834241
-0.636723055573658 0.922584891524763 -0.237135359919322
0.611797743103143 -0.545133103245708 1.03464104283582
-0.358701318820754 -1.40846692300148 -0.617957626723159
0.932088980130959 -0.592478751101889 0.563608281817653
8.399882726672987E-002 1.82715499792336 0.271796118724653
-0.408057882997292 0.284160910948684 -0.452024407941392
-1.46770801243676 -0.418548169891248 0.571284091270221
8.294373079274686E-002 -0.100409099549803 -0.679199293418473
-0.573939109077688 0.424430919972060 -0.345987134440952
-3.257776913961043E-003 0.202582226710093 1.35935733617414
-1.42538312757190 -1.17020284392463 -1.12827827419587
0.977588337690932 0.443656363563396 -6.607348851962842E-003
-2.12497523778815 2.12514839436520 -1.11837495604773
1.49640816584168 1.22941326890839 0.531834480861979
0.702187169250657 0.765572279854770 -0.146883397387687
1.02280026222442 -0.456407749523476 2.965853606475747E-002
-0.912705874602650 1.82411204123181 -1.49699530216673
0.298148281180106 1.12819121077573 3.954031761492006E-002
1.16337108689655 1.04334002759103 0.945766008075560
0.520803577534502 0.840064652524994 1.36580252858478
0.611092437848235 -0.328458314833838 0.979015606137679
0.130096298914440 9.095789121418021E-002 0.284460355680071
-1.81297965734820 -1.99589593976830 -0.754771866308777
0.690625637251147 -0.200648168560164 0.886896817587088
1.11938214316958 1.47285905316601 -1.78955618725500
-0.737005429932987 0.501258422120818 -1.06728535618408
0.367760100232482 0.367129818166343 0.276521854484866
-0.666588356896768 2.191556067860063E-002 -1.05030529823732
-1.13445022214020 0.713038739161275 -0.892903191317078
-2.71469273063030 -1.26572174190518 0.608583748258140
1.08297282811358 1.17424822087215 0.390889618114598
-0.726251757971130 -0.232375465764410 -0.994695178807965
0.310224101188749 0.143691696260818 -2.03823249971575
0.277033617267795 -1.32862455533104 -1.09280827745270
1.45430032840737 1.13750808369135 -1.14508050038242
-1.02690046352929 0.436262591175242 5.701123645902761E-002
-0.589070744327710 -0.142799663418690 -0.712952734062311
0.185597374059559 4.213424785058607E-003 0.415922836774335
9.141382368000750E-002 -0.729219868574472 0.259900172192079
-0.274453313612032 -5.737686630498481E-002 -0.483909904451986
0.324628445399338 -1.01040270851235 0.353325144364522
0.890814239914112 -0.525380271301702 0.386493289540481
2.77676124475281 1.81336307936739 -1.209662958224629E-002
-0.116517275649157 0.445375329099388 0.143437715894363
-0.250384989206152 0.392176467406074 0.535863140978000
-1.26910804845319 -1.12925060407492 0.235427894755148
-1.578245443554194E-002 -1.535451939111431E-002 0.194292079862330
0.488540489508141 0.282066672398047 0.526303690599093
-2.340575566733668E-002 -0.492609543341807 0.202854001964179
-0.122094312673685 -3.276391488113087E-002 0.877890132930902
-0.254852525634782 -0.268760022827837 0.250801693783179
-0.491284048851280 -0.956712973707840 0.283338095122686
0.339915410272934 -0.449115973530222 -5.867053270334203E-003
-9.770148247054050E-002 -0.591051957668745 0.255641653308294
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
64.6746758495330 91.6736179241996 63.4050542183964
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
81.3924716368227 -12.3137144234835 -4.01517408935350
**************************************************
Configuration num. 363
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.78893047700017 1.652705877021633E-002 -1.311608195960510E-003
0.810374928224016 8.80363067306754 4.862539795647796E-003
6.304817124571176E-002 6.833413685751903E-002 10.6684879386635
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91871781019719 3.69975685041014 9.357653834976573E-002
1.38710636988433 1.35516917257515 1.31302910912970
3.60917849055175 3.29357654794498 2.80792757796430
1.41264393327050 1.51154142431841 4.10632274333082
3.97751573924917 3.78833592763665 5.38705423942477
1.40697451157363 1.45614843018607 6.68981518519763
3.65775392639109 3.37052984875781 8.19056244797033
1.40237558004742 1.51363284817073 9.33333761655886
4.40146129806458 8.16324078137817 0.113277625107506
1.80763068185932 5.79313416543643 1.36443402378875
3.95351550683529 7.74132700672844 2.80793809749144
1.80668492514118 5.79841247004296 4.20009221330861
4.35851763852475 8.18084741279373 5.44178037436999
1.89500016791475 5.94939527700502 6.69522779276329
4.02241995524953 7.75822908059285 8.15557627747927
1.94941312282170 5.83018892445920 9.48605959572517
8.35822690586488 3.77615905993511 0.144305105464475
5.77056026718510 1.46289806915104 1.34776537629811
7.93799739380160 3.30015097676674 2.83764279171973
5.82497068611840 1.48672362441122 4.07854311500113
8.36648212436323 3.80964710786532 5.46513774229301
5.80585387599555 1.44623200877014 6.59425310204017
7.97400076507211 3.32796399033133 8.16822399573112
5.83567196934982 1.44840817439926 9.47344685464463
8.76649260031536 8.23357403004725 0.162202947250574
6.26824982101788 5.84729956626715 1.35853539132950
8.32304148362794 7.71989810496289 2.82740313262691
6.20406846665658 5.85286171304453 4.12713184810903
8.72750021070851 8.24799213424047 5.45272436762125
6.24110640297069 5.85370272203513 6.70630832660201
8.42935182162156 7.74694323931750 8.17342064111292
6.22986466685148 5.81962415677555 9.47257392908280
0.478450304405961 0.538815409160920 5.50928713971445
2.87347248561361 4.36855962536058 1.36206198079327
4.52241016856016 2.69466655591369 1.39357425820007
2.17347915261194 2.11344390901426 5.264561246013900E-002
0.689371985198853 0.888866924096008 2.70697562842953
2.92988746189186 4.33289120288820 4.11726595082199
4.49225068232465 2.63181465531083 4.20680393160555
2.39827925645597 2.26330484779413 2.76781479880981
0.431552012514876 0.573603874360987 4.222693107008567E-002
2.95165574789597 4.42848171713493 6.73690115400937
4.55302726661440 2.73806709120631 6.66333882692098
2.23466674077654 2.13102107720394 5.43689774559959
0.670727669029179 0.776009559934968 8.03573887058354
2.93816075536383 4.34132080181664 9.48530059965680
4.54666315909432 2.66737795298362 9.54613105075241
2.38504273592804 2.24121829002790 8.05479114799297
0.819829383326756 4.96085638305384 5.41423327214644
3.44931033911499 8.77644895825276 1.39908248455780
5.01173035395328 7.13949742545108 1.43806965669163
2.60944582645785 6.58017717613507 6.251838879159119E-002
0.985767563061624 5.30453059655899 2.80519994063218
3.39493062799142 8.82654535233997 4.07541931311794
4.88152251293801 7.05663687078056 4.13230471123368
2.76751793654983 6.57135303077540 2.76721098272238
0.897287697098608 4.92702754415589 0.103463057077229
3.41220753644518 8.79781925680219 6.79623084577853
4.97150492826427 7.13569232716926 6.70208353247089
2.71945688342539 6.55793288761023 5.36418164397024
1.09366997640269 5.25899223061037 8.09480733751270
3.42105855347495 8.75869847629816 9.46873006424509
5.09552103787065 7.13597594684947 9.57661348933202
2.75223521205805 6.61600173244587 8.07344433392899
4.80845400215600 0.515626009512669 5.43046308445603
7.29711334174083 4.39489666304100 1.37197208402401
8.91345956172819 2.69166163955878 1.42854612563700
6.64906308731365 2.08787520180178 7.143739509465118E-002
4.96014855703260 0.805889343822065 2.72163448888173
7.32314468490054 4.33130138057353 4.06509636790146
8.90743063983680 2.75834293794330 4.14061816810017
6.61688681758773 2.23640818726655 2.72618703081128
4.88975308623754 0.592756982334673 0.137473565001750
7.35357531012359 4.43880423599918 6.69180032438646
8.85906675672245 2.70949742296130 6.82183138770346
6.71672669929778 2.10929842515225 5.40993292929672
5.07068179906424 0.884387376330435 8.05856145180619
7.51151139467858 4.46091646308632 9.49177575189942
9.05836940045079 2.82418182880096 9.46476122903784
6.82562266021214 2.22654190313864 8.09000849099197
5.22142284229415 4.91862175689905 5.38413260723683
6.97353777918199 8.206791198669101E-002 1.45521733695777
9.28118537516111 7.08305673201477 1.41696106063330
7.01356294408347 6.61745187655492 9.858047456622973E-002
5.42119754200602 5.20713179492450 2.77011878007099
7.74148445316892 8.80977240559329 4.16143854001812
9.31793848286612 7.09455897500038 4.29525236950603
7.08649732318532 6.60820807380433 2.76558585518722
5.19225562676866 4.94725515980600 9.193907740503036E-002
7.76464486961357 8.85249236710982 6.76105959654563
9.36716952754312 7.16623342701268 6.67121988369011
6.94524146511636 6.62937128503264 5.38701022033306
5.44707169863860 5.33029371774295 8.10194988434555
7.82973447573396 8.81031254879175 9.45007460814409
9.42890099086945 7.16610758248270 9.47628781375368
7.24526119153655 6.65854705998532 8.05586662320220
9.15803226478343 4.48074967156308 2.67873949272369
0.530753490572859 4.42601702586807 7.85447804674197
9.35889307356457 8.61193485395887 2.94712031547469
9.58249962628710 8.65824441739397 7.80621666797614
4.70209574075022 4.31284514747858 2.74020178011829
4.68187483941189 4.25698027024974 8.06682750061908
4.44420368474372 4.253620155811313E-002 2.74926065273619
5.34130034802552 8.85627757357948 7.96759924423472
==================================================
Total energy (eV)
--------------------------------------------------
-732.605852090241
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.409618945044824 0.822568112180135 1.12240795222835
0.378135446030696 0.600711847206471 1.04601943998507
-0.620360766237127 1.71428593549346 -0.735546370038852
0.241351191283056 -1.44060777251537 -1.82028840480649
-1.00273498559272 0.122060744687369 2.72738704472324
0.650481965267266 -0.976969742599675 0.555543485571514
-1.25258189902563 -7.807280313138189E-002 -2.51478416818477
1.77467249425059 -0.713894072485683 2.67967987771334
0.541619766923053 -0.494640308164931 2.571667908752596E-002
0.594609836877312 0.946873527796141 0.302970174442907
-2.52423088169992 -2.34394911847761 -0.779249629094255
8.759445610825606E-002 0.538929078546644 -1.22252946343405
-0.223378201155747 -0.366441320520136 0.208521870486739
0.136645055918152 -1.69359999919875 0.412529890324033
-0.834395536599758 -0.944609555422452 -0.648477767276249
-1.34823837435325 4.071781841463473E-002 -0.122231256842859
0.875394215429397 6.841479967592505E-002 0.492336201126533
1.34274690047779 -0.673396286610700 -0.367812907183006
-0.782101161445843 0.176199703332804 -2.08163682894915
0.161856701602946 -1.40989867261281 1.76483095125222
-0.519275985628051 0.107845657770994 -0.532086068063946
-0.443395866580534 -0.135884076664824 1.92414099921674
-0.636033595214146 1.24386544799187 -3.960745911796675E-003
1.49669381480595 0.283310603743390 -5.613475570526716E-003
-0.186810956821414 -1.46679780934890 -0.203127919174720
-1.45169622899817 -0.945265370649156 1.41842344601069
1.77525706444068 1.05196442007355 -0.312678938481404
-1.01015816518621 -1.46806951599308 -0.678500673119003
0.927453765696051 -0.681896899842158 -1.737357086898629E-003
-0.591250027098291 -1.916820146775951E-002 1.25928988522291
-0.111901054416034 0.424676087490745 -0.265878105995485
1.00927304473886 0.680594469882247 -7.387171052235923E-002
-0.226862234172861 0.618367365423582 -1.47684177141986
1.15027757697568 -0.387582304327389 4.958793055840786E-002
-2.117338746967846E-003 -7.876473259088097E-003 -1.24870924393042
0.508073246163351 -0.396043371470395 -0.491196505294437
0.783353654127948 9.131996732925102E-002 1.22494575332308
-0.241104025207740 0.705215070313755 0.829920379722296
0.778508242444750 3.990339049823524E-002 -0.391289138766436
-1.34293112648965 -1.26813757367290 0.108101526253890
-0.237415061051142 -0.734194558211942 7.785928278013403E-002
-0.191871508208993 0.256278113491610 -1.41046439528709
0.612106346934461 -1.29843360788405 -1.05947548760647
-0.260368185818551 0.508275235779564 -0.506298235691349
0.766270776990495 1.14742938819201 0.885141936996559
0.128579488470504 0.791931242486706 0.751877202083330
4.649296496958020E-002 -0.138599563165606 0.683836686425736
-0.444325498822596 -0.226759394251949 0.292342340545168
0.123585649741250 -0.726750058340662 0.563662040959852
-0.257686091802562 0.308910108888059 0.468289860520158
-0.926284831816591 1.42473207673667 3.992816637339094E-002
0.790082679089626 -0.487234153810910 0.961143528386240
-8.990188393189573E-003 -1.20530715480057 -0.637964073164122
0.889309380328856 -0.396722878934156 0.604661562432863
-6.800585063893895E-002 2.28450929159888 5.491174084708054E-002
-0.637432978697539 0.130574759900386 -0.290729144337194
-1.55678433645538 -0.617513069262125 0.126372495722062
0.260717274752261 -2.190996041559643E-004 -0.839127262088887
-0.519917322600745 0.577162902855924 0.116416917462253
-5.023809314261339E-002 0.199267543151717 1.08165508517609
-1.13460912708095 -1.16752993032717 -0.860221156645989
0.762110937691433 0.597237843076277 7.894161473221510E-002
-2.12787959300315 2.28962540211419 -1.06950572097247
1.33342919268597 0.968457511735253 0.762660805773244
0.655760089995771 0.508227958549535 -0.455896242241350
1.19401554699983 -0.491072119137119 4.952502140518011E-002
-0.919174442880825 1.71628599313550 -1.30433294061043
0.365512793531875 1.04883672191306 -0.402085593762613
2.15903905562265 2.51007058466550 0.687753940671180
0.356682644477935 1.09712310229496 1.84471404162243
0.678322550336308 -0.361534462266538 1.29383576710511
0.739480774778712 0.370919767394090 0.565591894005534
-1.76826829648846 -2.15017555057553 -1.02615329279625
0.593290145983115 -0.261493158051777 0.703652098435461
1.30412085706811 1.27465105488275 -2.14544674171528
-0.398808594383102 0.713993195358518 -1.49091032966072
0.338896276310888 0.446152663686986 0.172448794915704
-0.796048564768418 7.799992689498597E-003 -0.856998626556160
-1.20591959606181 0.661462754811469 -0.453739005246570
-2.45970881584228 -0.943128538011578 0.822756601223798
1.16117570364010 1.04263659730977 4.665331523710235E-002
-0.526383317731774 -0.562620718492394 -1.01801766688520
0.159015505809813 0.365163668585413 -1.93378841786811
0.164541404214477 -1.46401158895004 -0.676459938139600
1.72902712823343 1.37491321867288 -0.963060325300298
-1.74526230179991 0.883014972234496 0.464773778226792
-0.530997007472492 -0.282305499430224 -0.147305880715931
0.788940118361150 0.542852109942315 0.366437220893609
0.217128444872297 -0.622465654596312 -0.180941342752332
-0.142718361124767 -0.170421995633267 -0.744505377955950
0.288402446652348 -0.705060351997044 0.200851846240475
0.834088771634148 -0.828506254712640 0.306360409175116
2.63217447447817 1.79350734422042 -0.221429421548590
-0.318105091716402 0.771420870135507 0.698328862937808
-0.220814963820224 0.405612426320650 0.857187466346355
-1.11525350192989 -0.988883059653856 0.251977768804275
-6.690116323601090E-002 -0.186065389693365 0.245219165731938
0.804894736525724 0.711024975442386 0.575966465568492
0.249163593453012 -0.309109345000509 -0.383528468732817
-8.064604141178625E-002 -6.173957289670142E-002 0.659893110920765
-0.302109002092717 -0.326528360737209 0.108072435137708
-0.280425070176259 -0.794374866082248 0.223249371729766
-0.867549613298002 -2.45953431826795 2.279254550424800E-002
-0.423534092479774 -1.14719649570057 0.196990195797859
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
70.8713837717755 97.4471036027631 59.9889875945032
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
84.9809143240323 -14.2690563044044 -5.79331396814267
**************************************************
Configuration num. 364
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.79021758658108 1.933801617160829E-002 -2.149094081410799E-003
0.810471764309750 8.80467786401603 4.946211855757998E-003
6.305502539632508E-002 6.834156566087350E-002 10.6696477411082
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91666582996790 3.70351602342310 8.677245691206927E-002
1.37582668757600 1.34753270311119 1.31831169235213
3.60590459272906 3.29329869995673 2.79630175526736
1.41541304878741 1.52516736976582 4.10672616476094
3.97910752031823 3.79015059602848 5.39516321546401
1.39269463779963 1.44780238016043 6.68386650783064
3.66268992036371 3.37397862882462 8.17786041130497
1.41231939050289 1.52252288374996 9.32585242804481
4.41170635584592 8.16074965191014 0.110304258327806
1.80349619923077 5.78908193397399 1.37026023172192
3.93954798966982 7.73938422217566 2.80988622457672
1.80291427076874 5.80136109326154 4.19637841617012
4.35690556900399 8.18333781700285 5.43957507696977
1.90888322109123 5.94766274786246 6.70196979394038
4.01636943904450 7.75242292332134 8.15367474587691
1.95563946260525 5.83353290275253 9.49163209674013
8.36739123603176 3.77525049138392 0.142149189160837
5.76981463538437 1.46129893178829 1.34092086844405
7.94059223975981 3.30096368624666 2.84036041580351
5.82927780057897 1.48137863888553 4.07832344904000
8.36190708629751 3.82324077613402 5.46036290598893
5.79927210826914 1.45144356567406 6.59021317050401
7.98004652665392 3.33215100665427 8.16323532614136
5.84376615825020 1.44935771150610 9.47109079678767
8.77010684855139 8.23025632977914 0.160212738209752
6.26359575600280 5.84680534408113 1.37036237570409
8.33107405617540 7.73041146869735 2.82225322360266
6.20212979354298 5.85455518559767 4.12686645732071
8.73558380371249 8.25779162471688 5.45065952036011
6.23838392467174 5.85307790044648 6.71715500948243
8.42616170078239 7.76086704232912 8.17928148344429
6.23177227082307 5.82358285052621 9.46998656545337
0.485571102718083 0.549618478178399 5.54242548452573
2.87860671466685 4.35619436465728 1.36247631307009
4.51789571295595 2.68331534757232 1.39208878367125
2.16753139759121 2.12098126047370 5.340203587931946E-002
0.701673146622605 0.897244027365242 2.69552111256222
2.93346539761839 4.32467859459018 4.10470494065675
4.49927766979754 2.61581451684928 4.18326449292651
2.40867347229365 2.27223659074585 2.76500522815302
0.435958820271700 0.581843691685684 4.935333641823463E-002
2.95467828217484 4.42925155664978 6.73030418156243
4.55962054394116 2.72029670921238 6.65959857440943
2.22315644346220 2.13662643137198 5.44087637360857
0.676668327674868 0.771336373620261 8.01263583968224
2.92682970257418 4.33091191709973 9.48946056666564
4.53951414669330 2.66564130347253 9.53881509430023
2.39893263912303 2.23491336515728 8.05423816889899
0.802766526459839 4.97551388363336 5.42849175478419
3.45404850921945 8.78551711537117 1.40550948149000
5.02248453358338 7.13755161477053 1.43728066761876
2.60482377768423 6.59054409566917 6.870230480765298E-002
0.967749131152745 5.30449273174925 2.80609088498019
3.40761870544294 8.82244055684482 4.06698583685847
4.88489848952252 7.05931116704212 4.12818553622675
2.76031170889917 6.57336218981048 2.75882566130593
0.891745331643325 4.94112909470734 0.124480909330330
3.40704852561611 8.79269336233652 6.79551336057386
4.95715150597607 7.13788570066528 6.69423738670281
2.72193696482162 6.55326884348742 5.36702428759919
1.08020969607940 5.24990814302711 8.08598554971680
3.44503709921777 8.75395778314128 9.46145074535020
5.09240912006601 7.14244999218474 9.56452953777407
2.75441718479456 6.62511268417897 8.07570077535900
4.80266523891491 0.520591685296971 5.45453060146896
7.29795975306902 4.39597142424021 1.37121782871844
8.91338834941802 2.70803766651731 1.42368162742518
6.64720407307153 2.09994686908235 7.990663803832906E-002
4.97062182851398 0.799933095492896 2.73121155413240
7.33272139958567 4.32582671981837 4.05097962655415
8.91587470236455 2.76386494561927 4.11783315415131
6.59688240877973 2.23377789787245 2.71151395523302
4.88315040756881 0.589854982836270 0.147512086162057
7.35459610188660 4.44384404633554 6.69571344234107
8.85419426993253 2.71153850303742 6.81807027493113
6.71960679616195 2.10583222978591 5.40011164558441
5.07919033051148 0.894352038468151 8.06314912227342
7.52642115442276 4.46377183677813 9.48328070145494
9.06367628567645 2.82900498354257 9.43713639485385
6.82510752604780 2.21887526392021 8.08226410054352
5.21791969992446 4.92555812206021 5.39981983454776
6.97376074680638 9.953683167520225E-002 1.45928487807186
9.28600246341634 7.08787313029915 1.41516735472370
7.01420066024207 6.62515012530555 8.342945375901423E-002
5.42913243135122 5.20295588319568 2.76838487980333
7.74724376504007 8.80927806610723 4.15216314967607
9.31917328823047 7.08482957461338 4.28522739029309
7.07884613104568 6.60425182947991 2.76766647175790
5.18565599976846 4.95300749840501 0.112878185737361
6.95493976005989 5.869016043712816E-002 6.75746081076019
9.37338555211596 7.17146423973490 6.67549632013993
6.93900563764665 6.64724438381112 5.38638435104322
5.47386739484274 5.34695598330366 8.11000871383775
7.83836324803271 8.80873752776990 9.43754841798249
9.44426661237229 7.16571515713801 9.46600886421560
7.24883081038411 6.66069138557284 8.05000708029475
9.17255059035293 4.50725768170746 2.63154508620700
0.557706415419767 4.43273388441141 7.87169989628260
9.36590580349619 8.59612247889660 3.02105605919648
9.56785712559734 8.70703467495640 7.87022218671259
4.65242074119025 4.32524917746659 2.78576307876797
4.66409588719270 4.20908375104103 8.07951942513841
5.27322991869178 8.78563636079357 2.74552011124374
5.33062227819188 8.86237373309334 7.93164341140557
==================================================
Total energy (eV)
--------------------------------------------------
-732.676036058863
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.168689552556377 0.464982101375317 1.31868632553024
1.13117485673627 0.942863524532129 0.291833403258213
-4.578220042050496E-004 1.64968337111682 -0.751560133253364
0.505611861561967 -1.54083928853896 -2.28097446757126
-0.810211069147686 -0.285493383331216 2.01323719804773
1.28846052985660 -0.615110683095590 0.488027897220410
-1.89327363960278 -0.825761049796521 -2.13759843015907
1.86914346784782 -0.890895701043732 2.65471428870243
0.432863574313651 -0.383069764816981 0.312785611255652
0.949952131267822 1.06579312904408 9.609516608043688E-002
-2.01057099623310 -1.99201212332102 -0.960443736911616
0.131061933911052 0.455419178918432 -0.805202757386561
-0.101705683305806 -0.344074050591602 0.223990719175896
-0.231208088414302 -1.51779864466492 0.159507165112620
-0.318256687134631 -0.652975169745380 -0.756845064062126
-1.43128181699553 -3.948595265682376E-002 -0.186436553723009
0.558046334521581 0.296189320896759 0.476158945420962
0.981094734420358 -0.620490824742214 0.215551572153648
-1.53460677373530 -0.318753226351464 -2.62390799465150
-1.705723742496211E-002 -1.36485174523210 1.38540565628246
-0.432877712855724 -1.836095808631755E-002 -0.466901392546989
-0.227346196720562 -0.232438563348022 1.98694046118418
-1.48573456147280 0.813389711576749 -0.139299919187902
1.21081353992224 0.478821289877823 0.149849683249850
-0.203950925492394 -1.30223441849611 -0.117982275869420
-1.28417273783400 -0.829608980133317 0.876803167212130
1.38715534351752 0.862835408839679 -0.360963688079131
-1.07816464752782 -1.22747454995694 -0.634991838268259
0.812667985836290 -0.959504764603554 0.200798483676361
-0.438671662653814 0.372368158663681 0.922392609475171
-0.203168423972693 -0.135046220600201 -0.858035046249158
1.05265248302014 0.842969514818418 0.231817393863992
-0.711815260505610 0.181497721210532 -2.36335458023568
0.769661636724302 1.419479426652055E-002 5.020200660647450E-002
-9.140480060895534E-002 0.248725877319850 -1.28008998060804
0.340737621242219 -0.561847562410450 -0.460312848301363
0.365876052838094 -0.117183080113677 1.95006845332397
-0.582748673144238 1.01314563101355 1.27068369314080
0.515815458558514 0.523725069243932 0.254252883862323
-1.99067826204756 -1.72645945522986 0.256545979785986
-0.512483471254454 -0.980042550787116 -0.265189418120700
-0.288544904484856 0.205288356100895 -1.23155738653374
0.281985857014070 -0.846265558936472 -1.19176521282188
-8.524420348540208E-002 0.575112347075028 -0.522553578372384
1.00163718559416 1.39664749046883 1.91286742448088
-1.953559021598707E-002 1.10719682044922 0.535601294573924
0.195583133193251 -0.273494940636323 0.927553389429637
-0.691827350962632 -0.251297708667019 0.161363017288578
0.358638550460813 -0.914288858737384 0.302028393920165
-0.163546540697080 3.196675926646337E-002 0.219964154897381
-1.20960987030362 1.55838971187670 -1.196746934875617E-002
0.816644768613100 -0.658032070778987 0.948861292656664
0.276697449826466 -1.02327580825348 -0.734910543888914
0.492550769257482 -0.109744244015183 0.874174912653696
-0.218418953007476 2.21373575780074 9.319183358136221E-002
-0.833554449839472 -0.134384296590191 -0.157847569603694
-1.55590351919352 -0.850284718068843 -0.249910563138996
0.252536054482804 8.174603980218072E-002 -0.872873125923575
-0.366857168155172 0.367064521502674 0.349004758085367
-9.977085798879214E-002 0.158256728486568 0.871149519661032
-0.329398510368418 -0.298604905577856 -0.295210298830045
0.315696584360077 0.900301443268856 0.138979258722851
-1.99101605643469 2.11093360425372 -0.955101463860945
0.937758185293514 0.430002505001175 0.804666939900270
0.658502292116855 0.335365295407432 -0.733226033647634
1.37865376136692 -0.468362364243219 3.201161641410348E-002
-0.800249784753210 1.58117342316516 -1.12207115999873
0.398906140146325 0.869394028677611 -0.911839381461658
0.651641555270050 0.452753919967633 0.475186247390962
0.275936195236032 1.31829321049745 2.14724190416010
0.713365858341664 -0.251783826350270 1.63631126578031
1.57467651412729 0.889371975268404 0.860775962087077
-1.42926630898294 -2.04211248802487 -1.38544626629738
0.715047354563725 -0.391058082599801 0.682430026634846
1.33287772227983 1.52820383975610 -2.03840166397353
-0.348563428659507 0.769212983385477 -1.32036800006481
-0.209634501912528 -0.413495073553223 -4.450934380483556E-003
-0.732447096955927 -5.839290332971885E-002 -0.773100481913104
-1.06875203450641 0.684529298988101 -0.159791191078748
-1.95256293495805 -0.431235460716564 0.980164862061617
1.25852933080116 0.912005444551032 -0.137537731690958
-8.993828293471089E-002 -1.03665432091921 -1.15677097767994
3.376604887096969E-003 0.535811466197279 -1.79336172296990
5.089073260589155E-002 -1.66639505535185 -0.178576702558409
1.65158970578649 1.24117727075793 -0.679778725491923
-1.89092413191932 0.982320650269562 0.864861538022022
-0.479506878669278 -0.280366994461474 0.291302443810890
1.42337227525785 1.02154625918598 0.295709583594495
0.364213239798001 -0.578479277971398 -0.606825057775223
1.237540080841658E-002 -0.287669525038285 -0.846639035860723
0.326107088819928 -0.435743801315346 0.296894542350568
0.726349001238673 -1.22188750336240 0.402154603526427
1.82346468915114 1.14579922869257 -0.366032271888751
-0.457193159673191 1.01933859736950 1.27486376489739
-0.327301418894696 0.464427873514248 0.981163039476853
-0.712870005259902 -0.622062148935375 0.320201849481159
-0.239944587715929 -0.487140952478704 0.312713779984920
0.559881843753944 7.206978651254509E-002 0.223128883397157
0.411292661717917 -0.143147104554841 -0.802948254380047
-0.228931206472591 -0.306257189608741 0.389141964131916
-7.174681055135738E-002 -0.160641297756384 -9.828388184270924E-002
0.717960659906761 0.277290761988204 9.167134391189075E-002
0.523417805500807 -0.716901361309471 -5.579278264744373E-002
-0.135109810465857 -0.635601189682287 0.343986603661112
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
75.7763660638836 97.7290575295087 57.9644920122149
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
85.0549540811363 -15.4941695063149 -7.26619251686685
**************************************************
Configuration num. 365
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
9.399881423431081E-002
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.79450546691210 3.038210226286179E-002 -2.800093472164443E-003
0.811024321715637 8.81060367823526 6.281343490629080E-003
6.308618466329684E-002 6.837533732421464E-002 10.6749202534951
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.92260427926843 3.71797162651345 7.884416706992378E-002
1.34483801485593 1.32834175732370 1.33949071247667
3.59081611929770 3.30958259554721 2.76156403785821
1.43037587476809 1.54620348019819 4.10161367935914
3.98261141829199 3.78610463265375 5.40421075972499
1.36544486504269 1.42767594807462 6.67611505455197
3.67302821159214 3.36651565736895 8.12515976051642
1.43938313883223 1.54064968821654 9.31306250722385
4.41610556674325 8.16631042599131 0.117791386046315
1.82526962308022 5.78177902620216 1.36927583285955
3.90490473217751 7.72107213610852 2.78354862835385
1.79122771142251 5.80977794724123 4.18851262917461
4.35975667953882 8.18130494827198 5.42232118192833
1.95879005158520 5.94526658622372 6.70801549489814
4.00184358180262 7.73129250634929 8.14700268193051
1.98153778946540 5.84422888076374 9.49987381023181
8.41346434731337 3.76800996847302 0.157924674827064
5.78261173563663 1.45895837622641 1.31483147540551
7.95154516022239 3.29344999511317 2.82961606112717
5.85330405345051 1.46283918211975 4.08592678500083
8.33786653182264 3.85822844732628 5.44249311479560
5.78577455460485 1.46072241699331 6.59723016027371
7.98603595441019 3.35972098805057 8.15429510987984
5.86759292421273 1.45524895051033 9.46843237212048
8.78660899355326 8.22633533874945 0.146554930837530
6.23126358803459 5.83625825448947 1.39716366461827
8.36380708610091 7.75674730793114 2.81021760126577
6.17677402874177 5.85304335954392 4.12794824167325
8.76683226916049 8.28240496530790 5.45015929112446
6.23202383657277 5.87228599341310 6.74264704977733
8.41779581651804 7.78924184574154 8.19035506979853
6.25421208197655 5.83859917065380 9.47053086392164
0.472380328224201 0.564262643532872 5.59147009554433
2.89263316249334 4.33231608484629 1.36408868379070
4.49081964025953 2.65497900157596 1.36313260465951
2.16913616066206 2.13799268389601 5.179598256233166E-002
0.729956153257861 0.931824563786750 2.68429954560375
2.92778427512160 4.31617494199962 4.09354207092561
4.51876337293818 2.59977510040450 4.12881169582996
2.40414165136471 2.26715754184242 2.76328178610382
0.452449263910256 0.586633630573172 5.283531956272870E-002
2.95783303651634 4.43180047087583 6.69231910353986
4.56205534665382 2.64765088444356 6.63057577217037
2.19697713968971 2.14217049372413 5.46632486354338
0.708987595041936 0.767858709101921 8.00119324856037
2.89942684453983 4.32607115135821 9.50930300940871
4.48883696609225 2.64348516255483 9.54751434286064
2.41442288776274 2.23144336596219 8.04474003488618
0.775063238397897 5.00480660018854 5.46442950099157
3.45806166435013 8.81475302352190 1.40631217677598
5.02843139198861 7.17405913939843 1.45107572849942
2.62622427538180 6.60362470605980 0.117177018681220
0.941389325851574 5.30828893865253 2.81842243782739
3.42428493934939 8.79799909669653 4.04629670351613
4.89962352966915 7.07789213664604 4.12230990514237
2.74391649493546 6.57983786817861 2.72821428303422
0.847518099444499 4.96258716484031 0.181209649983902
3.37991992105086 8.75574881575853 6.81409704452002
4.93727840779326 7.15361099234716 6.70369321380938
2.70910360148074 6.54749629455227 5.37508201655421
1.05630923649324 5.23789523324988 8.08880515420852
3.49534026965779 8.75445490301953 9.44845596806340
5.05858967435586 7.19854316935512 9.52270214481173
2.77902662819946 6.66576420410756 8.07837090129622
4.79325736244906 0.535120941319981 5.50664906086460
7.30297595235127 4.38389988384852 1.37221469218570
8.94615884077734 2.75967617207508 1.39140469538947
6.65320064274183 2.14390793285612 6.907902593906753E-002
4.97952694471993 0.813072765131727 2.76460088610241
7.36640463768533 4.35107308063243 4.03629655062430
8.93882626875880 2.79485992191160 4.08773330043657
6.56083776288037 2.25169870915548 2.69702452585300
4.87049580705622 0.564268386738453 0.155659246641636
7.37202337118960 4.44933088226234 6.72683961751212
8.87136349471031 2.72603136444294 6.79568353858940
6.73494482420318 2.10594031996540 5.36867537850331
5.10049199811453 0.902583342539019 8.06395664210986
7.53443460377715 4.47954093024829 9.48674435519224
9.04096289444487 2.86307447019554 9.36436924357197
6.79050350779504 2.19405144542186 8.08019911097942
5.25152938277455 4.94978890082365 5.44260343118953
6.98038687799066 0.116002010075350 1.45610675466447
9.29288882678456 7.08570422472997 1.40225825512457
7.03042882247787 6.63128571388080 5.162006185325862E-002
5.43637258022413 5.21661360848922 2.76004789763518
7.72319331207303 8.81429503815330 4.14309267744794
9.31754879915150 7.06848729641092 4.27723776466719
7.10377417140460 6.59455825468925 2.76319910920062
5.16944739954363 4.96372610655186 0.163184126119759
6.95615836687683 7.402187437961087E-002 6.76439369128139
9.40132543886697 7.20326053674868 6.67006119388176
6.93450945172861 6.69451604148593 5.38655563571103
5.55274313922411 5.39756142846028 8.13416726872389
7.86145688400924 8.82368689346516 9.44338540934084
9.50081215801763 7.17040095159346 9.48446601171747
7.25264890000718 6.64649275338830 8.04457296730623
9.21686572229526 4.57539231907147 2.54375590698686
0.695826343603871 4.39460546819766 7.92871941943744
9.39767690477745 8.60895351920658 3.03279511472812
9.58524338108812 8.69258691890206 8.04765757949785
4.61565768483091 4.41087177338620 2.82388486253369
4.66788503566514 4.17867959708809 8.06946241717036
5.41307536391976 8.73811441713127 2.72536594922253
4.55033994524875 0.120742859619199 8.01702347566160
==================================================
Total energy (eV)
--------------------------------------------------
-732.555715121900
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.228893155445754 -0.481678812434718 1.35625808299470
3.00924697696201 2.07009713825653 -2.71229474223336
1.26242049541613 1.52122322129080 -0.519426431642926
0.699344369542981 -1.25303309745270 -2.27285412118124
-0.225914414873262 -0.698151116603555 0.280459288643882
1.63781032726289 -0.205679608646289 1.25842503367984
-2.39993340992445 -1.61962285878147 -0.787645481206949
1.54275052267559 -1.00984018265056 2.41492569369167
0.117885748616420 0.153008744761512 -9.219309511520399E-002
0.275364478329591 0.971295467600536 0.454318322655798
-0.714858265208446 -0.511905804093724 -0.655862473446347
-0.307497005268339 6.306106817222909E-002 0.179334247797759
4.470402020043213E-002 0.155549442942053 0.870919305427812
-2.18317685086313 -1.05047566959865 0.270067452969378
0.488797006937361 0.775494073886264 -0.782603740532657
-1.86904520799306 0.304651363066519 0.263839577121607
-0.781319489416613 1.49374905098449 -0.787193514167999
0.348771575256030 -0.344401832280978 1.16354064565871
-2.48134699912429 -0.155319055871598 -2.77527149388283
-0.345314260975270 -0.942243668372947 0.832385028147004
0.362040534670359 -0.147105581444261 -9.758265024091134E-003
1.44950169221172 -0.882598061717447 1.02403020962177
-3.23141743761007 -0.118325066103342 -1.10318162944096
0.865833972235352 0.733499078787979 0.435084420394701
4.625911367279729E-002 -1.27460159262132 6.521755557532204E-002
0.353281168958459 -0.252725213152026 -0.384085477902344
0.911827056561810 0.367276396915325 -0.122342324478843
0.356569952855826 -0.206286625236957 -8.292663649563831E-002
0.124806291785829 -1.41074471083675 0.715639613780887
0.788972077569282 1.12049599072193 -0.553977512770853
0.648075377066263 -0.344603637045264 -1.98001179751561
1.76506458313737 1.52442569395391 1.60493890279971
-1.08852135690205 -0.435816616794193 -3.99498309512887
-0.119036891332077 0.759489268204704 -0.128906738313309
0.163799521607446 0.426649385479782 -1.03217743024108
-0.434182985587494 -0.991188615210161 -0.337872852325051
-1.23955767833948 -1.01664219812477 3.84744448583214
-0.844362073275673 1.38287396856064 1.90870813750659
6.001732729775912E-002 1.28475395147574 1.59725529707041
-1.48475342685828 -1.21989470604862 0.511541830571941
-0.938934678685705 -1.13117054051851 -0.453900236396348
3.693367688993197E-002 -9.145679924589301E-002 -0.328070273451855
-0.809259691824258 1.29885597752474 -0.756732467155135
0.526584710365372 0.529142271828874 -1.24440622842268
1.19101407633729 2.07345879093918 2.97591050048307
0.317059887256379 1.51367853352864 -0.255587457634231
0.788456376763086 2.161240973523097E-002 0.334437491111684
-0.306388558497890 0.290759261077214 -1.522775356947620E-002
0.704640941903677 -1.28791004218622 -0.201714132348480
-0.109376847573344 -0.460777710868542 0.394404073266444
-1.08395911245058 1.16383568968649 5.111710091920418E-003
0.807300364800098 -1.06472488735987 -0.172532320260464
1.37280410466256 -5.419430324198389E-002 -1.06295995476402
-3.401821068458070E-002 0.448171369133215 1.09871057471914
-0.582030515439490 1.90383868036069 -0.315550945585601
-0.990875262858406 -0.678141720825876 0.300897127430465
-0.546548549423771 -0.953079715479504 -0.976105695484641
0.803574225063124 0.441977317937754 -1.41921274307604
6.927747738649653E-002 3.848089038812291E-002 0.742492126355985
0.640572721864988 0.377414113098132 -8.855093053716569E-003
1.34513493198400 2.40760202453618 0.302179068943641
-0.535026781052857 1.61222311385547 0.162518301522513
-0.440074998211060 0.394742608044230 -0.503184908850009
-0.690076838935083 -1.75810189026958 0.891931631058815
0.244828911016738 -0.358389123396441 -1.41849247313082
1.31477987213000 -0.284699432295687 0.156746838310429
-0.587494228038793 0.397935463657284 -1.831741980932635E-002
2.904243990232945E-002 0.174423426622478 -1.00762481037645
-0.388316660807551 -0.880788732384719 -0.695845211125553
-0.123953959252872 1.21249350830497 2.04798486477032
0.763524079678551 -0.355949747614115 1.82532652251805
2.78552586063281 1.26821692421453 0.835970457364206
-0.506295716433919 -1.38208465602941 -1.60063829331964
0.467791768979890 -0.393937354039688 0.600451839315052
0.623361181016105 2.05512108493714 -1.21566896743676
-0.573854909696915 0.794053984229528 -0.208904117287407
-0.341652958291414 -0.322151656777495 0.722746877459239
-0.594032511403756 -0.268530669742569 -0.675699754076462
0.386203060378745 -1.468606511670308E-002 1.20070277647229
-0.288443484522700 1.33681690647303 0.879136394834098
0.315289024535263 3.180334508164293E-002 -0.495062267064783
0.120002580735047 -1.14056112262331 -1.35344489261685
-0.110061201095067 0.977000048431112 -1.48455279272756
-0.876990277172422 -1.89145600422094 0.802563059119281
1.76047649622181 1.42490795662411 -8.929084693230113E-003
-1.18863910515462 0.707661695213880 1.04870103311646
-0.471992751590902 0.323818051494205 0.271548473499919
1.34688164769158 1.36227617776267 0.191821204338083
0.535895899691998 -0.157754517293476 -1.42276742484260
2.815483026950667E-002 -0.340623037844397 -1.10093834598305
0.489852198070597 -0.822979696452342 0.448151055263465
0.144460824800898 -2.13312628394957 0.516807100175868
-1.45607998283618 -1.33384464607767 -0.681504589385152
-1.08930957501526 1.14612232372244 1.94109767813841
-0.787618519407402 0.173459524321614 1.07845085473191
0.624293721474156 0.825127099199782 0.618158400612156
-1.16265542273450 -1.79573884208826 0.159251730633771
4.863664931141502E-002 -2.29537797130046 -0.407094403616924
0.231292919277001 -0.207914246103256 -0.742131202227563
-1.00569995028878 -0.964711261107765 8.254169732390608E-002
-1.17054629384889 -1.51185386130567 -0.326075183136496
1.71819906173384 1.39208512434124 5.961236616410691E-003
0.745833476240585 -0.754455649524209 4.696825166790575E-003
-0.882297508721425 -1.56126783230835 -3.552595232742933E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
83.7890335521941 104.754752225587 58.8666245642108
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
88.8735590434965 -15.7565657155354 -7.86532928754206
**************************************************
Configuration num. 366
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.104992338847818
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.79780856539894 3.974942880247363E-002 -2.732120169668908E-003
0.811941891361641 8.82051438951905 7.280743026836677E-003
6.312288989495268E-002 6.841511992652956E-002 10.6811312079680
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94050493520309 3.71574022017767 5.758323018156045E-002
1.33718630669409 1.32936918622903 1.33084413249955
3.59066929249302 3.31886921619307 2.71633025466552
1.46110767344769 1.54234828483152 4.07843641966562
3.97822457479254 3.78883527842423 5.41581847578333
1.33692020908170 1.42667702119433 6.69968846631487
3.68251076888754 3.33196799699903 8.07307980097865
1.47664542436894 1.55994904886382 9.34243232248644
4.41787270074131 8.17782045749554 0.122500595977798
1.84060633002476 5.79257429841335 1.37661087895107
3.85652841122605 7.70576092526299 2.74530949592623
1.80612261440210 5.82264555395514 4.19482909636757
4.37495688731323 8.17240794639644 5.41544058434213
1.98785920032899 5.93173283554511 6.70507523090664
4.00852307934166 7.73603251848690 8.12991997164682
2.00435873407351 5.86398989124990 9.51938490920366
8.45354421789945 3.79428130806710 0.164084007876410
5.79435398194213 1.45665600614865 1.30462977042619
7.91965082603128 3.28300017238881 2.80194390169646
5.85312518079084 1.43000285882716 4.11731944082618
8.31113234523557 3.87474272798767 5.41858854537189
5.78845400076479 1.47053784559103 6.62595059710846
7.95747103445443 3.37879501997304 8.15600812142661
5.89214027815666 1.45743663305675 9.48781917170817
8.80340230058076 8.22979245632856 0.122673621602200
6.21493905718058 5.83282358362005 1.43158671393732
8.38708093280471 7.78963491308330 2.79876416815062
6.13918991198076 5.85408632400013 4.13456440215723
8.79987820460357 8.29321636180477 5.47228222889056
6.20827604267870 5.90854091853082 6.76446960504388
8.41954937672222 7.78635023679097 8.16821428068371
6.28856040386252 5.86687487099268 9.48761851886870
0.436339242112363 0.579324197165210 5.57047822565740
2.93358701840149 4.34102738874128 1.36688606643910
4.48097019149153 2.66512895666263 1.30200968315793
2.16801414516318 2.12827056209060 1.787387656812633E-002
0.725882931201002 0.943635884885685 2.73250251452721
2.89819576906390 4.34755984552737 4.12528765128529
4.53904483043020 2.62718210473759 4.11457808709214
2.40269831285568 2.24514869551305 2.76681232880439
0.454690353988702 0.577472185636142 5.397054128388688E-002
2.95874136913903 4.43554669636689 6.66305075011733
4.54070575522892 2.61251835173931 6.61213883986672
2.21501174443480 2.15294842319580 5.48766742334215
0.766741145334552 0.775707359907101 8.06104739782267
2.88509471763489 4.33119772385461 9.51504494687145
4.45790641586797 2.62633207980803 9.58538396301757
2.42666429913207 2.23994024835380 8.04541177137658
0.773195842436892 4.99404700512088 5.48596090389808
3.45295459479213 8.83544067926876 1.44661141992734
5.00914883908100 7.23590153606317 1.45404638436968
2.66272982088138 6.61264889678379 0.149526752965417
0.920297415870761 5.30760844497889 2.81368902628190
3.43550327350081 8.80242359869659 4.06011078484864
4.91818463585464 7.12949526778089 4.11763253502464
2.71013874812131 6.57021930045868 2.70477488286533
0.826198617980222 4.96181531296025 0.195986700092204
3.37758014418114 8.71671725712299 6.82118281038549
4.96417698780688 7.18723103665301 6.69316424397476
2.68708121449087 6.54869814764494 5.36879125381369
1.06681807520730 5.25373088071765 8.10254663976854
3.51575029236790 8.77205928761685 9.43907295866822
5.02317552027747 7.24642241547375 9.48083921572083
2.77649461208095 6.69212189957482 8.09325121848638
4.77119821181604 0.537440766020469 5.49392629453317
7.34975110465040 4.37042369878419 1.39865068024884
8.95496165276456 2.77659223678764 1.36256481282436
6.64189395979867 2.18141313245831 4.527783056815007E-002
4.95746936084657 0.829349870735341 2.80359812390867
7.39969443607385 4.40483513598390 4.03943859002181
8.94075111380329 2.82617415265634 4.09701113491668
6.56057288995955 2.33956412940844 2.73431690459537
4.87927824374373 0.543840327398838 0.147501871149298
7.38960936942553 4.44332859857072 6.75374323043682
8.91945475112307 2.74560446171261 6.75635851454358
6.73729905352408 2.14516648719515 5.34805850554747
5.11799547275088 0.873766381390662 8.06418251111050
7.52583193031900 4.51472174907062 9.50120597266854
9.03267246870438 2.90239493789713 9.33707844101731
6.76687671913913 2.19960602043241 8.11247052169170
5.28731069050325 4.95471489887350 5.47149525319038
6.98782613423110 9.512320837533840E-002 1.43692782373242
9.27994852066340 7.12178887535268 1.35626770707789
7.01616105111948 6.61676052595922 4.395635184436452E-002
5.46901279472625 5.24869974791036 2.76204604869690
7.65291350974193 8.81986670696809 4.14088286812257
9.30887193904351 7.05921124225567 4.27479317522896
7.18310719250031 6.61122191366606 2.76893984994185
5.18422093604976 4.96846943992470 0.184193549493626
6.97485971734219 7.609123161697857E-002 6.75046843693539
9.42470960331247 7.24275717342884 6.67793180542934
6.92814965874342 6.67868229842333 5.39787969504315
5.58565633221234 5.42308513831103 8.15637820891365
7.85899265366696 8.85742930478128 9.49806863133774
0.726274448953652 7.15801767427633 9.55200849862827
7.26625766383346 6.63654143369188 8.06748428396048
9.16087110192051 4.52867505176969 2.64520855973909
0.912524274036363 4.37208423608244 7.84708337292949
9.41448057477533 8.63214837145799 2.83214463469511
9.56080935506013 8.53234024565928 8.22080983798640
4.48846603352418 4.30395079662479 2.81975009065606
4.62047179900774 4.23479965653270 8.03525303686112
5.54313536534474 8.69867670355513 2.75412585734808
4.51987238493025 9.641164988614752E-002 8.09102355750350
==================================================
Total energy (eV)
--------------------------------------------------
-734.581693276068
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.527491107517045 0.355378764702504 1.49883244086895
2.27486876202020 1.59132875303198 -1.17914419367936
0.456849027370463 0.494830608796739 0.233571364873045
0.809887143832000 -0.400892865787976 -0.252669423032942
-0.161795975988574 -0.818517478286763 -1.60172340400406
1.50098032956399 -0.373052954785369 0.726120592285043
-1.66067280637222 -1.14273641358362 0.376349183539839
0.481066136518212 -1.58831505989388 0.622170395064159
-0.275546447251611 0.746832655778018 -0.696468960661892
-0.773160163019222 3.792507702858659E-002 0.160127985631462
0.119897546051431 0.606034611033999 0.471247615238404
-1.43215662128611 -1.34539377034565 -0.295013384348460
-0.319688024631536 1.11165695577569 0.638943670191979
-3.02834254402883 -0.571123975793387 0.625018221225878
-0.750418793917336 0.731334308770854 -0.438759237866201
-1.97266275927333 0.369800450711795 0.287616376272576
-1.47190254691606 1.82339559038722 -1.83668028697111
0.212439093530222 0.102759685169541 1.59094487151246
-2.05130381076641 0.292923100589164 -1.39765692959911
-0.844625924898859 0.409619527139431 0.461260317136086
1.24432594709597 -0.102513027908229 0.358773056282239
1.98189225839647 -1.24042702494795 -0.430116078580444
-2.30227818617186 0.181343044617952 -1.62687781169342
0.312562530746157 0.204962967470139 0.201799020735149
0.127488349717487 -1.05163971760853 0.182944167275389
1.16381706871460 5.691201812018410E-002 -0.530024097100901
-0.207564228398792 -0.709391517717172 7.135623080502382E-002
1.55724896149927 -4.076437566648836E-002 -0.422033109006652
-0.438912086291205 -1.47496344666354 -0.114227070066925
1.73704733131134 0.601404808505732 -1.44383008582768
0.458088255867153 0.403964099889446 -1.31489354421339
1.27656961943393 0.989970911065419 1.54654141577237
-5.463262162113561E-002 -6.330638898540147E-002 -3.31698882273473
-1.36893074546098 0.995337717609954 -0.873953953358208
0.625141912727630 -0.718436715698682 5.190707856029139E-002
-0.338927013338525 -0.709477684923674 0.943735177635744
-1.05235891961026 -0.629998246583721 1.49509486382148
-0.710765887782730 0.978601699119684 1.56637410828218
-0.194548104456279 0.867522030594394 2.28430792160665
-0.568258324525625 -0.251901981491106 -8.645404612698708E-003
-0.625428041918292 -0.690842105132444 -8.413269569550645E-002
2.602836442090103E-002 -4.530404196572627E-002 0.361989041250466
-0.746083544608426 1.79126498053166 -2.695995336843039E-002
-0.163561776957303 -0.450845584880744 -1.49199213352621
0.257707368741526 1.70739593919021 1.91184302191460
0.607452361575236 1.64046769588102 -0.234102785498787
1.26242225436700 2.891009364293314E-002 -1.50250254200496
3.851335642071971E-002 0.577606343508333 -6.253154469535961E-002
0.734041442327455 -0.797458964187889 -0.197363779500252
-0.270038619959045 -0.296059846686867 -0.258350759178418
-0.428826823085433 0.258763703604052 0.599752565186345
0.749310899332384 -1.08416726793084 -0.647820416210967
0.339447275056868 -1.76800590568752 -1.39406669637857
-0.321691375485692 0.116936487858673 0.315430055978762
-0.822112634548507 1.26004111277811 -1.02195962247824
-0.585326109864660 -0.311165842796242 0.871090611552027
0.497849653370188 -0.382252160302359 -0.866637993938414
0.887386824082441 0.874435099687280 -1.60159592474076
8.077510155507164E-002 -0.454068511093583 1.69598124199543
1.66365313026917 1.13113210410720 0.302297187365594
0.232974010512176 1.73049053677264 6.025274903402961E-002
-0.618837127903864 1.94811072099583 0.383830977640090
0.986700108793125 -0.653487760547968 -0.111406387368948
-0.569270931530190 -2.17529485114265 0.619740400223441
0.938415020665196 7.593538043498139E-003 -0.854415974789946
1.03620872092777 2.006519012739843E-002 0.326901963379100
-0.132295323920451 -0.430997754945232 1.24341719208046
0.160957784028742 -6.094247235268498E-002 -8.143176782850607E-002
-0.786611339288572 -2.04941932975915 -1.91668008685915
-0.238829807029654 0.656783520062096 1.26696658178769
0.661398686509217 -0.332516607291417 0.548789879484641
1.26596826894539 -1.01994793439716 -0.211418139547470
-0.520434611295736 -1.12031904700160 -1.22477951825580
0.290176405228965 -0.400131027914948 0.948360203293689
-0.690452206587765 2.49386997889223 0.418912395220475
-0.853309780615822 0.238693716277495 1.10137956143481
-1.33144206347135 -1.49221097630365 1.37355171233038
-0.254879958721907 -0.785698681430646 -0.894459757950285
0.803805044467334 -5.740349622137983E-002 1.50397083044963
-2.964651400836583E-002 1.50986110875943 0.128891986379706
-0.547160117066877 -0.236740322262756 -0.441581661906911
-0.778739893935410 0.154195290267150 -1.17968295292051
0.592164539226029 -5.284942619759782E-002 -0.895250091776494
-0.936395097840565 -1.36019729854855 1.51298308829605
1.18746102815684 1.39828974486857 0.299669438471306
0.841415690797852 -2.573127416328305E-002 0.851602395566714
-0.418619530854835 1.60987890641304 -4.198184183026625E-003
0.174457948031671 1.10262243703851 -0.174333830377492
0.564669950952227 0.161315289697849 -1.72660835111874
-0.391214217617531 -0.103114944847090 -0.645573462917590
0.500418159395444 -1.57292514898738 0.138748426002505
0.131276835037107 -1.84591066990315 0.614683408860225
-2.63704002762418 -2.09011378253439 -0.522083191548557
-1.19830709402729 0.515274589414606 0.782707045581893
-0.680980288842282 -1.17373495766670 0.878934497054398
0.916412113029961 1.41547731212674 0.421543180613539
0.865931667196327 0.807899631629819 0.339779046561001
0.426978317964982 -2.57702435540656 -0.294677554533578
0.582106687590121 8.226641422476999E-002 0.517010671649125
9.115522759282871E-002 0.688405698917556 -0.410460518443945
0.161445717677192 -0.249375855864888 -0.203149817056350
1.51375210191636 1.13305536348513 0.222351983965159
1.22672278975148 0.131912921216556 6.051218201174417E-002
0.454933875564256 0.236113353003302 -0.103002566764453
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.5979452937671 100.178520561167 36.8441744816740
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
93.1214607217970 -14.2567118901711 -1.39987189488896
**************************************************
Configuration num. 367
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.118678894452619
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.80131299693495 4.602660514505370E-002 -2.192546937691470E-003
0.812697592316295 8.82873300810450 7.130482474104575E-003
6.315262307643149E-002 6.844734594121425E-002 10.6861624100111
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95891164327822 3.73442375178848 5.902375244861354E-002
1.34634158364064 1.32607262060438 1.30737438742771
3.59798041961546 3.32495238203407 2.70128070754182
1.49211108909729 1.53760246235402 4.06672480285992
3.96820107829706 3.79572985208263 5.42875042079415
1.32927558704603 1.42206608326022 6.72432979910196
3.67340735545038 3.33205691078409 8.05541230591709
1.49464278048906 1.56088014587521 9.35813750197909
4.42849208714574 8.20076549741212 0.107940428687271
1.84474973124613 5.80323402138939 1.38841669289728
3.83817664907134 7.69915315248813 2.72731312716126
1.80277306623390 5.82083857076817 4.19422232713683
4.37907137362695 8.18736085173374 5.42144916633032
1.96987549912878 5.91887948198438 6.70361682052075
4.01171927486854 7.74944011917742 8.12447747924187
1.98951976159355 5.89119797516634 9.53807893452838
8.46611233843640 3.82786736376872 0.156053580566606
5.79573047114687 1.43879378961482 1.29364514116058
7.88793494699714 3.27566435160976 2.77705740588757
5.85553289019142 1.40689147036304 4.13148095349749
8.31215756407671 3.88843186235519 5.42156555122975
5.80618372970740 1.47158529891764 6.63506481596286
7.92830470876734 3.38914454341350 8.16029025534315
5.90216654258390 1.46071043638637 9.49793577983624
8.81389536345237 8.22582656713175 0.109439499455047
6.23062095915664 5.83377590792522 1.44231364863341
8.39631795632122 7.80964359994424 2.80066104266142
6.13215289968561 5.86355761494324 4.12860271240376
8.81750740695540 8.29402939382654 5.49013763944195
6.21156618841729 5.91861230524924 6.77017993089596
8.41395643250720 7.78584196394291 8.15235310212966
6.31817369299642 5.89554421907935 9.52070883565049
0.405713323470256 0.599106107180174 5.53544916782824
2.95331284568526 4.36149577801975 1.35849192245350
4.46659880226382 2.67460414363797 1.28206213430073
2.16204032810240 2.10293392454710 6.453351506895519E-003
0.703540845577525 0.942238363011396 2.77374839634060
2.85383138127509 4.38868282959222 4.15554951766551
4.53411726350041 2.67508600958457 4.13871383559654
2.40608876476364 2.22465866769201 2.76838187214680
0.462971791133578 0.573900629544437 6.018939077719102E-002
2.95956466159964 4.42018363403092 6.65856479597583
4.53238475963366 2.63107916277795 6.58325377141714
2.22097870193302 2.16447758476443 5.48652100850757
0.798685890776116 0.784313525815851 8.12408109441204
2.90528025077369 4.32998085031296 9.51558185430028
4.44718530612257 2.62903105529972 9.59622152852814
2.42643198609590 2.24321412900342 8.04973289495239
0.790758259333989 4.97303862250348 5.49043957535642
3.45740234918116 8.84196517510515 1.47048122749295
4.98830339795176 7.26057607756371 1.46777837360058
2.69711338899126 6.61119634070687 0.152430786999981
0.908300206684997 5.30568603107344 2.80255500703578
3.42836124415941 8.83062313083100 4.05778866478675
4.91367612805657 7.17588197465982 4.09242909724447
2.69590725219857 6.55983367258117 2.70355594006172
0.823915947715606 4.97461238906877 0.186188823297214
3.39971703016072 8.71955560401485 6.81028346757635
4.99513128277068 7.21232200893794 6.68085596195895
2.65914425017315 6.58273897491644 5.36588552028975
1.08843667969565 5.27597413406085 8.12536625709784
3.51964506139484 8.80144096944050 9.43636045316385
5.01447899905929 7.25902411119280 9.46226211570331
2.78668443509521 6.69955550410454 8.10560575306368
4.76272217271004 0.529298223746026 5.47955518192484
7.37803216300499 4.36409894113880 1.41832621049963
8.94041447098414 2.78833323831973 1.35396325659839
6.67080359022979 2.21501688763693 4.677131030136913E-002
4.92312237092372 0.811660595739325 2.80767717725993
7.42241584486638 4.44387351907270 4.06128539356106
8.93174331908791 2.84602409026704 4.09728699361154
6.57272231885670 2.39621781027109 2.76044646650706
4.89471093269320 0.525934058716157 0.127600134954230
7.39712601444690 4.43979936682941 6.77326225738009
8.93641873986989 2.78568897227187 6.74372454092154
6.73584862773185 2.18713720168885 5.34464383840528
5.12669652754055 0.847403493621458 8.08755221762995
7.50861615651530 4.53346066027849 9.49488406772551
9.03346652234557 2.92523469851480 9.33869233682867
6.78139190254065 2.22502629222015 8.14094164491976
5.31094150482164 4.95345205369520 5.46501868073609
6.97190099340820 7.319837214444747E-002 1.41845401819240
9.28069816517968 7.14944731926538 1.30649311087715
6.99238852841831 6.58174206324985 8.289830630983649E-002
5.50801078090433 5.27151560497526 2.76820381074856
7.61472936577254 8.84019813331384 4.14316539635630
9.28020587568022 7.09591148296923 4.28161947852709
7.21884130709042 6.63503117037566 2.77273615247049
5.20513953746887 4.96005045221974 0.185336359953350
7.79793875753194 8.88933732664106 6.75181958829575
9.45539460488141 7.24850545471181 6.68488479107846
6.91757179514461 6.65371684811419 5.42201453767410
5.58175707698264 5.42943550009165 8.18015006123969
7.84604154051035 8.87185358874331 9.52077004287554
0.722241442946317 7.15561013338433 9.59838350134237
7.29118731656887 6.63908034345280 8.07434414231320
9.16967456470288 4.62684108586720 2.73207091163590
1.01925121703500 4.32507217488891 7.76807929257398
9.40662575984200 8.63852672341034 2.77902617397896
9.53907673263195 8.51261883157681 8.25041791568541
4.46222302497242 4.26453347108944 2.82105366487539
4.68606692206846 4.25427798567790 8.06842300655971
5.68536997363245 8.67848928070298 2.76694284843188
5.41740304066295 8.90093828309529 8.10516577381691
==================================================
Total energy (eV)
--------------------------------------------------
-735.804098017459
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.614718645398281 0.556674788708015 0.758913475523015
1.25887166477858 0.984757438111127 1.25374934772059
-0.711498761884275 -0.590127187992158 0.514892547951870
0.462328328584622 -0.335230451489019 0.479814916961917
9.600285957552165E-002 -0.673665492263969 -2.57634905144718
1.17639304589087 -0.274577704586524 2.288901592745022E-002
0.138261129334346 0.559196750118188 0.818402473861385
0.125536128301917 -1.29788953333168 0.404524804564390
-0.719078630777522 0.437075576930320 -0.200695125148671
-0.568203047417159 -1.529151771141985E-002 -0.937185839954266
0.669767753664416 1.45263810175524 1.07265073289692
-1.34150863971168 -1.10396822023290 0.142977284744491
-0.703887379165625 1.09853921958864 -0.286395733059818
-2.49647758552548 0.192298582980134 0.586386617647160
-1.43439172047521 0.345979345460739 -0.417653305702633
-1.24672516759045 6.141679174559354E-002 0.120641190800916
-1.50101207163624 1.09303247069410 -2.18828758368466
0.332846652624110 0.718271184204559 1.62760423516292
-0.360279217475095 0.823307704642790 -0.347962851172272
-1.53902212614382 1.66726125445148 0.240714136591908
1.28129527665166 -0.400505675972079 0.308346786558447
1.38684129017896 -0.733694030956111 -0.742920426391895
-0.686647342704041 1.00766583628268 -1.39707191922486
0.487099839678660 0.628067601730401 0.589734770946660
0.209305998024933 -0.150350722726815 -0.158263021218073
0.674101289585981 9.969259603720847E-002 -0.207660375219138
-0.855907621533974 -1.00879743144933 3.745798296344111E-002
1.81424685597774 0.190383776862832 0.412208708287184
-0.337592793344175 -1.28734301170953 -0.463522718448876
1.31457211192498 -0.150173297915226 -0.817055589230073
1.50701283761613 1.32410452292788 -0.893076071789369
-4.207018835603527E-002 -0.283444936108150 -0.347220931562851
0.610323107706465 0.193752679980121 -2.01953736629585
-1.91249291631847 0.933809954828228 -0.792291757558527
1.11520946461314 -1.49482349017954 0.535521172921042
0.188100845627471 -3.108063430867482E-002 1.59530502397283
-0.444211074668298 -6.314705497890152E-002 -0.797884749947290
-9.487839804292879E-002 0.400636533477526 0.935182512754276
2.163816454938371E-002 -0.184428488375530 1.73753207757400
0.100760627585119 0.658170577803048 -0.485183227984546
-0.972621860940670 -0.902524214971408 -0.129911317015663
-0.243955298345461 0.503104048330073 0.804216185751895
-4.948799229461676E-002 0.614555461732763 0.850376690353132
-0.608548529678512 -0.928970367670456 -1.06183747616963
-0.288699564025046 1.33757845437413 -3.863976382307897E-002
0.179370684557585 1.99904523621870 -5.845180972600520E-002
1.68426637397917 -0.495753814123100 -1.54915011204510
0.261913057746990 0.732926575935766 -0.245306674709155
0.536636553606472 -0.142937000148463 -0.115268530696254
-0.593427338875882 8.058853909534283E-002 -0.987485884518114
0.196372431293654 -0.279359125531756 0.116890853891130
0.378403309250841 -1.07540447638880 -0.457380826686555
2.58879654929289 1.54954222782755 -0.724026921396092
-0.263343615973906 -0.308105700316673 0.425086233801199
-0.441856012006100 0.533940022375394 -0.730581205356365
-0.689195231395133 -9.857619876702216E-002 1.05767034608896
0.760553459227170 -0.323540980952038 -0.528502887591979
0.491281416955674 1.12075554523772 -1.11706949619547
-0.176073510806374 -0.493861529614364 2.40319098672885
1.74089054815618 0.837556398928167 0.594521656230309
-0.751661013029376 -2.43934247054729 -1.57523449560016
-0.157401987878679 1.60535233347536 0.337597865223495
1.46092149886052 -0.373251480135010 0.191627370858807
-0.463259908920879 -2.00748902002524 0.335012907366225
1.54066651138801 0.696762715887240 -0.380715253965951
0.899441822330002 0.617729069471701 0.507922802157633
0.336577856147298 -0.449112018692000 1.75460610253880
-0.694094697028554 -0.818955636355162 0.145875816190100
5.167662117366478E-002 -0.589728756636343 -1.73968570764189
-0.159756138975394 0.461246870420508 0.226020951024503
0.669849446850671 7.735264840172239E-002 -0.307264245664826
-1.02677019900148 -3.06369790760320 -0.574804150801678
-0.582597825714446 -0.719134171886416 -0.892356808265450
6.001718950270375E-002 -9.101612994498334E-002 0.886310899934612
-0.592476569278566 1.76385353572703 0.991279705032849
-1.04881177156229 -0.478970327083320 1.45018666310642
-0.119670897534538 0.635419983629813 0.477253993868171
0.107651679841644 -0.822705418587016 -0.449529040695023
0.669777831678249 9.553535633742995E-002 1.44994215340387
-1.13769472909054 0.295624192357104 -0.384956789421084
-1.12485838673628 -0.182058627881274 -0.213676052078118
-1.00310854642724 0.668594888403332 -0.890357134762341
0.903897134844806 -0.882025238743140 0.502779129948731
-8.547831532554270E-002 -0.255086166983815 1.42751900180706
0.350934512112049 0.720019019582330 -7.809889618792558E-003
1.65167966542381 -0.615530198334532 0.642646005942469
3.866040340451725E-002 0.885330936209682 -0.221576653929989
-0.271905817711019 0.785912703293101 -0.339311018644598
0.637162274359757 0.434925545305337 -1.47092550766750
-0.893299957008578 0.346643605260859 -0.556690554786444
0.165511301358878 -1.66123399143678 -0.227995204857325
0.597512872621812 -1.14811001495016 -3.925184722414061E-002
-1.65859911293068 -1.03208281425870 -0.498258278167246
-1.16514395219781 0.273979809532198 0.617382311719379
-0.569244777580612 -1.51345277808559 0.397330607107471
0.147329283284546 0.903692829193513 0.515236659346890
-1.59165535543985 -2.30062516170754 -1.428559247757907E-002
0.521396916726510 0.779978751206484 1.14296951954824
1.14779395563135 0.590747957474669 0.576834007992440
-0.146394370637958 0.761641467347037 -0.483421025787809
1.14392909072957 1.12176531717907 -1.093426312180666E-002
-0.113100744701647 -0.524799183436659 4.475605645400256E-002
0.753728926136304 -0.765061209417545 1.778010421274428E-002
-0.350132550294475 -1.39557095876311 -1.663525275739163E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
94.2662257638955 102.684173200198 25.5068601005460
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
104.859628630024 -12.6691705789252 2.33249135177359
**************************************************
Configuration num. 368
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.129273892372527
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.80484380382773 5.289011813357895E-002 -1.296603580978557E-003
0.813633777982964 8.83893663685636 6.561099468586969E-003
6.318371074875345E-002 6.848104000740271E-002 10.6914228077459
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.96635772989107 3.75066960858051 6.499957736173172E-002
1.36211925082862 1.32870074948826 1.28657626860828
3.60742420949839 3.33933975703855 2.69509310123828
1.53385377405251 1.52437010897404 4.06362691922855
3.95951783852222 3.80017813754532 5.41614968538530
1.32483582895059 1.41762725496188 6.74223920394848
3.66667799319480 3.34910728723117 8.04904745037586
1.51325588053092 1.55532620430259 9.37692299836982
4.43798831361089 8.22070781401752 8.287108005855320E-002
1.84438974971372 5.80798347866363 1.39282508128896
3.82643163332168 7.70138171639877 2.72908861133842
1.78853068615528 5.81667754740353 4.19445058274754
4.38010023907232 8.20413494761362 5.42212215685587
1.93486231254868 5.91223405628752 6.70462425011489
4.00673476140050 7.76516565749283 8.11040112221962
1.96605016137610 5.91756554407138 9.55943898648325
8.46089079217043 3.86847913031360 0.140402628445459
5.79738960696473 1.43552206294527 1.29777168402069
7.86323172533308 3.26419292145856 2.75135489636149
5.85786023357155 1.38924026086994 4.15165617989134
8.33150786162312 3.90423339496087 5.42417137401182
5.83334265489275 1.47551085805104 6.63253020713140
7.89721225635612 3.40312377906022 8.15200247724656
5.90034367319334 1.46041677115181 9.51099759536910
8.80782925872219 8.22532124573522 0.116757796991390
6.24673474178923 5.82640711628923 1.45199372827663
8.40820234084573 7.82781755983608 2.79111059425800
6.14704074818600 5.86892720937690 4.13320841979450
8.82364786937781 8.29571787046269 5.50904152606204
6.21629064125465 5.92887536686812 6.76908466584795
8.42199721458150 7.80816435829087 8.13857679589741
6.34150126291347 5.92412739265650 9.54921436269541
0.396835980727593 0.619661939466641 5.47247505743858
2.96499136318398 4.39090896285569 1.33411278403706
4.47385601118697 2.66933698123664 1.27527325018148
2.16808660447710 2.06628627919630 1.582864891172056E-002
0.687962527474207 0.925935741345161 2.80153574493230
2.80509251217376 4.42148263388029 4.18648619378510
4.54367032599080 2.72647139071136 4.16953337341281
2.41305222886727 2.20178390005254 2.76811414801041
0.467155274941226 0.555193857111666 6.740879395877707E-002
2.96029474524287 4.41540662097427 6.66823602954205
4.51285377712964 2.65288002845907 6.57870272249934
2.22427631043650 2.17076135297776 5.48529997614300
0.814648395542152 0.805310161787393 8.18253064788350
2.92758476337334 4.34126713559185 9.50342494975321
4.46577529299212 2.62407650204685 9.59431562695543
2.42536594475384 2.24815585171328 8.06128832705685
0.808612648194535 4.95489701850202 5.50402836940962
3.45242805186207 8.85540966287647 1.47217339620190
4.95985055373530 7.29544643919419 1.48100599478878
2.73292075856112 6.58969066338136 0.133346431059604
0.909234833229347 5.30556487597941 2.78397283892826
3.41503347106337 8.85573105170403 4.04825951432057
4.88243788851012 7.21756853537815 4.06353054380733
2.68825379300508 6.54714132793199 2.71819666586038
0.828472664803815 4.98315111020720 0.173164276947351
3.43607896488383 8.72793981628140 6.78747492154042
5.01327611646923 7.24432419795014 6.69400679032270
2.64618280145645 6.61044722140335 5.36828919378280
1.11026896225241 5.26791617623243 8.15158685561094
3.52596270860070 8.83652781232348 9.43517062141772
5.00701650602653 7.26311933116565 9.45131024977958
2.78149344985431 6.69121448178133 8.11219660514555
4.76525121602798 0.530661489660581 5.46535394257113
7.40508287090605 4.35781353991131 1.43011465875541
8.94064461960160 2.80332738272682 1.37349431365709
6.69707062446199 2.23004140260719 6.347775587926069E-002
4.88033780265352 0.805707798333131 2.79117666460628
7.44931588983161 4.47411673754598 4.08479275228780
8.91636073716893 2.86131557699691 4.11101682318936
6.56596423262376 2.40189219375865 2.77235026479581
4.91561814854650 0.515747496524766 9.942244204716118E-002
7.41657656153653 4.43644751925174 6.80054027857397
8.94477359881773 2.83857371534392 6.74775570743518
6.72884857454469 2.22354044578308 5.36447248240429
5.13271514649101 0.838256716347641 8.10634245528418
7.50389498307955 4.53959628207837 9.48205477103828
9.03800822058804 2.93928945616027 9.35675506408671
6.79483807370124 2.25497300918763 8.17139740899658
5.32129649714887 4.95914379181607 5.45566651068901
6.94914333842805 7.396618906349131E-002 1.40317562952771
9.29614538302942 7.16769292634298 1.26418019067760
6.98084890940894 6.55514433990618 0.139611142169700
5.53818783705234 5.31308896460457 2.77236224596422
7.58470378016799 8.86942039699004 4.14849186912433
9.26429900793548 7.14116098829829 4.29800064107331
7.25089329236568 6.65839639812052 2.77737268832729
5.22162558827556 4.94804851720354 0.190623946762574
7.78514429468940 8.88596419143419 6.73868414348999
9.49044805187939 7.23715975945483 6.68547643156349
6.90594193968423 6.62615362636149 5.43793119789804
5.56010390541258 5.42942852239227 8.20307771978229
7.83109089160177 8.90139641547565 9.53923018290814
9.49929690564516 7.18973651243268 9.65920087454417
7.31243361472066 6.64012336196610 8.08507521594195
9.08083280344523 4.57596301975781 2.81075000054624
1.14339740476013 4.39487753624639 7.84276670354892
9.45908945159462 8.64865113440565 2.78794881835475
9.50691855953078 8.58433601302396 8.20823803232477
4.55782244020758 4.35370372256386 2.76649047706912
4.69041746624544 4.22960018429240 8.08968359488348
5.92594651571152 8.65852006738297 2.74290313678250
5.48854546877244 8.80650634764208 8.11694652759837
==================================================
Total energy (eV)
--------------------------------------------------
-736.430198533886
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.398982273186421 0.196517451354190 -0.237143966399561
0.226087655742868 0.192655714013022 2.99712328757324
0.789057130583806 1.16418835067198 0.813102856976626
-0.480600838413351 -0.495955506127186 0.562547022782372
-5.337797198520661E-002 -0.355257777310731 -1.81972343217950
0.823967841798846 0.305111866516509 -0.348886620499291
-8.735527639451446E-002 0.151284323514254 0.845921742630363
6.882421776801706E-002 -0.530157240708831 0.743465023546953
-0.994255510228782 0.444188704276217 0.728302024881820
-0.344021717621118 4.786428575077337E-002 -1.42580820431199
0.835585843431368 2.30532757132096 0.756144722334087
-1.14916601205909 -0.378034921868775 0.435244011043018
-0.809205767156487 0.993587227749379 -1.03921689579676
-1.39044545507234 0.486820227010055 0.182086124367236
-2.13135173339114 -0.218964808119233 -8.539319188709590E-002
-0.628574197095343 -0.277895464393982 -0.279409862108526
-0.916924520950867 -0.408697656520817 -1.88881368658299
0.189266461134603 1.07073375685832 1.18566259295851
1.21790010763399 0.798487238534648 0.447127170784752
-2.30828611866813 2.67851582161739 -0.164546308072733
1.18888343678579 -0.870344255849398 0.613142231009739
0.222151034031933 -0.193542288093887 -7.319524718444032E-002
1.36266351436697 1.53138096518763 -0.778132232808772
0.728130194388999 1.18799013292714 0.839708096114001
0.268229448601049 1.04265424808330 -0.927464601609814
0.418140411267030 0.323768839154984 -0.477086670592769
-0.134094275563241 -0.348977503198555 0.122804394098303
1.75639272374214 0.452515719452505 1.08736381850315
0.296932922786101 -0.814464001626380 -1.00597387054582
0.493342801138928 -1.11403125758331 0.745332278920255
1.51668505644087 1.12727076753992 -5.546366541492389E-002
-1.02663619123218 -1.31146729627384 -1.98312831635747
0.583592086599151 -8.881555071855017E-002 -0.356103418699342
-1.94492256417766 0.369989784084533 -0.295324823298618
0.799780748936795 -1.30626393739951 0.656722036929631
0.805105574063074 0.894505051909320 1.49854592318316
0.225644339288901 0.763791678432915 -1.77567023798022
1.05183875655091 -0.535529170202565 0.159540752862860
-0.100411801576927 -0.683668051676244 0.653785647227917
0.873677797590291 1.65373817069583 -0.778519977082421
-1.15301335456484 -0.840554621620812 -0.128739259981080
-0.375968016514224 0.817800485390473 0.764459310745066
0.669131491338504 -0.288177614852347 1.05456682623953
-0.685000420790213 -1.10489969655588 -0.736567779625249
-0.739375850160595 0.543114106494380 -2.14062698920124
1.285562288346722E-002 1.78333042242137 0.306667127934399
1.41683862800995 -0.192785070314139 -1.08783460215637
0.439338426182128 0.818423896315543 -0.377964354406722
0.418323512453675 0.561169453539907 -0.164975886218127
-0.799418422168141 0.142043265439896 -1.25648796221186
1.00512689766384 -1.06758900422415 -0.446656422867758
-1.324884159878286E-002 -0.776526094292898 0.100579666567182
-0.731528304581892 -2.26206725258687 -0.294894781678403
-0.121257916328550 -0.437068889138937 0.843005940584628
0.596061383020999 -0.435068659652347 6.333695160985996E-002
-0.576421573358578 0.245185253897128 0.783377707428288
0.806917964849046 -0.351673592443215 -0.329837298939469
-0.528490675517604 1.58631415958215 -0.379169174613528
5.853106768818117E-002 -0.718513462643509 2.32573523064296
1.43461797166432 0.326690853575573 0.664692479939358
-1.16859891988454 1.31419009564447 -0.441716721927949
0.147117321652797 1.03094197840108 3.048333761776249E-003
1.67070814458958 1.793187523231873E-002 0.356148639199609
1.419662699242436E-002 -1.11664068695834 0.246410620592375
1.66984899101632 1.02001785010905 -0.219133754517428
2.198751401967411E-002 1.39964358542949 0.484954063330363
0.513129971600564 -0.325308777516927 0.973455436204412
-1.24884308982430 -1.17835550205431 9.255310956507058E-002
1.23192533775008 -2.28823735183685 -1.17874145700602
-0.820865362124532 0.667340593975827 -0.475315897791208
0.780243590084738 3.134644100262002E-003 -0.806193866796341
-1.78298461674326 -3.46636299832502 -0.455222493982249
-0.865792034830628 -0.635431829721625 -0.376803735881557
-0.549547634820691 0.674785560340154 0.344929496898677
-0.128143775406825 0.415675935513123 1.12208204807346
-1.11421308974414 -1.01617980384290 1.14346765828308
-1.44126675863777 -1.26227922486424 -0.354486319974870
5.632003492763091E-002 -0.317084674712922 0.107312455044530
0.363341766941732 0.379358677106140 1.12534716616758
-2.23463573843926 -1.07782617226199 -0.806521167103505
-1.42419874784421 -0.107415689675284 -0.148371793405915
-0.637825719997718 0.330482521713684 -0.299198902269755
0.883560693141039 -1.31343669337079 2.04794104186676
0.560737842692544 0.599851322780508 0.529771162687948
-4.688603346452537E-002 0.246694653317884 0.272050619170057
2.36256240005182 -1.44751715900390 0.347540990440865
0.138688135354758 2.828831834976350E-002 -0.299824745410613
-0.825685328864401 0.378238351526883 -0.371110121202804
0.792117587386729 0.739302586221052 -1.14068451732002
-0.781824866669192 0.358858931907907 -0.559425591274750
-0.607640281613237 -1.07577138219761 -0.145950768689381
1.22171364205142 -0.124072778961340 -0.515681996719061
-0.404241012186142 -3.172879629106359E-002 -0.698123309762946
-0.689699892908132 -0.361581086162033 0.457612471951785
-0.604487109629720 -0.919933051777623 -1.30989573371216
-9.262329234207203E-002 0.947029503441739 0.545281963363785
1.82038265013002 2.11748984693339 0.174570363194767
0.149954189624464 -3.44448759291571 8.873773653786399E-002
0.387039894675489 8.242535105828296E-002 0.359812252884691
-0.247445555806457 0.306534727893029 -0.162752962764737
-1.58088553334628 -1.52375918098907 4.424568042264706E-002
0.326872442403927 -0.214877647195425 -4.789365071051115E-002
-0.309301704935686 0.868592058852062 9.819065790003230E-002
1.51324275708901 0.727563844232983 -3.997495259719158E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
86.8086001054540 94.9341208218541 23.2169692986877
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
94.4980582820098 -7.96238194403795 1.08940628010493
**************************************************
Configuration num. 369
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.138746822662543
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.82557056641638 7.787305472960108E-002 3.944563696795585E-003
0.817306890498094 8.87936834215499 -2.557113546231934E-003
6.328868061123769E-002 6.859481055470240E-002 10.7091849361267
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94826841300271 3.80715570175731 4.284348754132313E-002
1.41386710658752 1.34266944682140 1.35888871079844
3.60564188531347 3.37253009878394 2.66369665263307
1.57030978753563 1.47286728176486 4.11199806262462
3.90192188030551 3.83529868208262 5.33368964567746
1.34689159668596 1.43477516544427 6.77455556395748
3.69675698608470 3.44794755587169 8.07721008634275
1.56327996901773 1.53694792735977 9.47043720261619
4.45129138999645 8.31092640783669 1.918530902418890E-002
1.81618210067534 5.85606827790381 1.35435923689488
3.79272940760565 7.81822879897499 2.72393557839596
1.73404461676661 5.79582103865118 4.26897529837330
4.38793995920573 8.26306855565567 5.40022407185765
1.80084417616064 5.92710279005473 6.70905450624884
3.95211738305084 7.80019480534972 8.09026042447750
1.89500107631439 5.93689632338614 9.61086118593154
8.40750935215216 3.93868295615182 6.742800963801060E-002
5.76520105453887 1.45021065485123 1.35816360149685
7.85684079523455 3.30393396868666 2.72818472956207
5.85321310999514 1.44532209937857 4.22427667635386
8.42807211138863 3.93492105079511 5.40968896088639
5.87511149242920 1.52173549443045 6.67513857693312
7.86830854714507 3.48463865969515 8.08405728708427
5.92038446819478 1.51367674723112 9.59987266908544
8.74906744480574 8.26982437596439 9.800391506393506E-002
6.23598660367816 5.84914137790742 1.42066928133988
8.43027919854563 7.92778457574412 2.77713595941539
6.20914025246893 5.89969797581354 4.16230339391922
8.83845718655214 8.35365545677577 5.49400482402444
6.25004658948711 5.94965038179472 6.80573110445923
8.45946828823584 7.91422388272093 8.12689061701243
6.35611984616046 5.98349502597156 9.57942170073425
0.432017957731175 0.657327513469896 5.35383836381878
2.93051678189955 4.45931279535807 1.26079849300520
4.54919187390687 2.66138366413305 1.29380926786411
2.22580526023609 2.06145619003981 9.349646128780567E-002
0.685350660118112 0.972701812499671 2.79953183386902
2.79727759967498 4.42928246019341 4.27808325005950
4.60097989098700 2.82076672640108 4.24400049628479
2.40632503359006 2.24155166767051 2.67688589990964
0.413193156190013 0.485004787191876 6.763388548973331E-002
2.94572278680260 4.47812770376375 6.68506153050323
4.45712505106026 2.70980162595545 6.55736455704237
2.24035216010066 2.12384254624879 5.50550310102940
0.823511917937667 0.888962180062330 8.17959990249387
3.00205795026079 4.41597421413069 9.47309361953105
4.56149589959804 2.57441828929957 9.61666811614677
2.39999456899205 2.33086945528190 8.06255343233679
0.855367791930264 4.97280174012680 5.46476629410961
3.38054751814241 8.90850570597158 1.44569923607515
4.92675615942164 7.33866215629516 1.51473079167906
2.80872355407921 6.52633670423942 8.288839266389528E-002
0.891628754544753 5.37590235829990 2.81688450886951
3.43095769555269 8.91810500337645 4.05110974606129
4.80613610098800 7.31980975309608 4.03634055557012
2.61676344966843 6.58472175369411 2.78198267653247
0.849685095694983 4.95396164554011 0.122278203068795
3.47028253103763 8.80086165539442 6.74921096020787
5.01022133602886 7.26132870747711 6.85595515223319
2.65421010293426 6.65068545848662 5.38033179578887
1.12642922576756 5.16278701733081 8.19576030438194
2.78841463226862 8.959356265076418E-002 9.34394420187245
5.07465835750510 7.28533806650462 9.41709661474213
2.77980400884214 6.65425037552080 8.13391748905158
4.85590541034253 0.539323128845398 5.43197775189532
7.43272321895898 4.46043396850529 1.48704158440121
8.97070639804101 2.86332031206768 1.41782951456029
6.66083515752177 2.19215279167345 9.658346398148410E-002
4.85678883986791 0.803554449956987 2.75647464593403
7.51750609251501 4.57500165628467 4.05273604883729
8.90936676802137 2.94985152468267 4.13411489004677
6.52872237525989 2.30716877910734 2.75770786118368
4.90140185688632 0.464074101010191 0.108261802366044
7.50081520801023 4.52628444862038 6.83250352392476
8.99513479258899 2.95244180494897 6.84756927860801
6.65467245105955 2.28853725014721 5.47257056116206
5.11298821824919 0.830527489382456 8.14219908990205
7.47850424683533 4.55262063267819 9.41657282805497
9.09737232443211 3.02892110351011 9.46971563504684
6.71887597120870 2.28905650314835 8.19324675970206
5.22888549053744 4.97540491017386 5.43383304731268
6.90827504050094 7.676055831542489E-002 1.43579300389653
9.45496616378077 7.19346004975340 1.26392418008080
7.00196370447058 6.66411120528197 0.209140169083879
5.55275289334923 5.41493955717947 2.77807003660059
7.66688236365799 8.93428482810067 4.16164153484684
9.28536783277123 7.26709097742079 4.29145861348175
7.29905134692746 6.76343627234119 2.73696583148610
5.24357000969994 5.04888939412813 0.165445406309477
7.68751128495683 8.92350575495236 6.69502720213617
9.45977306596449 7.20853048369704 6.67777861963089
6.92965167948342 6.60270583513899 5.46138462837315
5.57710665196911 5.43290907913317 8.22097429765940
7.82680704077776 8.98268460108094 9.58657053792686
9.45124690794060 7.19954919093136 9.65272770382167
7.34633352199767 6.68664529489534 8.11219112653642
8.92384696959027 4.88056672177440 2.90515232636078
1.21167281785378 4.19562852127005 8.34345597840407
9.44057572657402 8.79851327611283 2.88170089637009
9.48678223789782 8.62796126213544 8.07655536158157
4.35693299902462 4.37626766462485 2.77878131182842
4.87166692226358 4.18389536841998 8.08090480823755
5.78499555925220 8.74516919643131 2.82248234369586
6.12550620580235 8.76711177313235 8.12970135155774
==================================================
Total energy (eV)
--------------------------------------------------
-736.935123749699
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.863898573537633 -0.870020450152016 -0.327271159584271
-1.47058243514421 0.368504698697729 1.22941847557438
-1.73771485265861 -2.61135061390730 0.208733525821021
-1.38402504836486 -0.234178771624885 -1.03115198859886
0.821975784807304 0.205507273884983 3.50519474411717
1.64549177921902 1.17680492341264 -0.959898751725668
-0.344305361759861 -0.437122200789719 -1.61464073900472
-0.856238788090482 -0.349379758265623 -1.55996029441845
-0.766122344783805 -1.67227139508354 1.19506667237084
0.552198304579757 0.603031321476607 0.935122031526307
-0.510935504296153 -1.06321963476934 0.161177145406841
1.18272990004139 1.95627722464051 -2.24323307505214
0.283789349843071 0.380868988620900 0.615321854984453
2.75741643251699 -1.31895020078522 0.954110961426240
0.266520939094158 0.128163775732369 0.211093641145774
0.478496775689751 -7.977701589116371E-002 -2.14757152997652
0.776806321182759 -1.66903645713846 0.587665953760927
0.529830816220642 -0.638322607899318 0.493990124489549
0.663690589606236 -0.611898709948378 0.594161716801682
-2.09501075891780 0.668415482847211 -1.14101794960157
-0.270392323909597 -0.278224126125251 1.30838182710450
-2.86953811312144 0.203223173168834 1.95769818423525
1.50978811216387 -0.867676936173095 1.42322019595085
-1.09245752848916 -0.102858061654987 -1.83703973405071
1.82951500822990 -6.427910969410722E-002 1.26739078088213
-5.631874307884644E-003 1.42284694022699 1.47222068392046
-6.517089099928597E-002 -0.335568601903067 0.401222943731089
-0.208349262589349 -0.266849856083914 -0.644842699897930
8.834957444164372E-002 0.212513229423612 -1.80385756894389
-1.17359314817441 -0.920250547046836 1.14721614314168
-2.55318681850269 -2.50302801806862 0.805034083484212
-1.53689092978000 -0.262210398372520 -2.42709431040371
-0.597836925427249 -0.878002645705867 2.20520135192579
-0.573474236097261 -1.23378600327176 0.685728548168298
-1.27754629209812 1.55034708011270 0.434348374446609
0.292118071757321 0.541223989702882 0.194985240052894
0.543291509531026 0.582230773406137 -7.618973309763805E-002
-0.278361816050103 -0.406976464417155 -2.35631796385142
-0.298701040504112 -2.08980771483792 -2.97612823416174
0.943074101676770 1.19660189788891 1.22146538992744
0.845128434440999 1.11508260093314 0.249343482858591
1.587858305456995E-002 0.361680955080679 0.797307004801798
1.01325970867680 -1.28664879021746 1.48632226324504
-0.526364226924326 7.592425489116237E-003 -1.10978362571453
-1.65100632840770 -0.836340468119046 0.118926151146436
0.247219456729436 0.346891821789572 0.733143104336884
-0.929742911912250 2.14868178319075 6.593422807146133E-002
1.04760584817809 0.992597428532081 0.923302381883683
-1.23661766069888 0.142170207941638 0.891099557807912
0.105835528289679 -0.495459690687661 -1.21777078379674
0.345061450736743 -3.896468060305295E-002 -1.57143849860876
-1.11522702335421 0.302694122757250 0.182119914969053
-0.361380252064505 -2.75853214523042 -0.346127511326886
-1.00893856345699 1.15026298103244 0.445223842131036
2.69127514186053 -1.61664603687425 1.12328290226606
1.42980333158708 1.34043828064759 -0.356469153688890
0.108374069779229 0.219776102920215 -3.180738426940433E-003
-1.23029131477931 1.29025069938501 -1.409851009080631E-002
0.640554761400718 0.341428900027383 -1.65600531154206
-0.253941215736627 -0.332462976552937 1.29004492062798
-1.47162414205279 -0.112646814289794 -0.173939170860779
-0.366937294098451 4.064498630810446E-003 1.37779172000911
-0.169095865642735 1.56456571802084 1.38722861348917
-0.849662720637010 0.194672652670251 0.245274137366533
-0.177156963687544 0.360324018327619 -2.868893458669702E-002
-9.420513276635241E-002 0.449624226504486 -1.27795293600070
-0.689648945928051 0.561810872124816 -0.238841861628813
0.472403530928368 0.306333158956039 1.18260854485302
0.519748841969956 0.865494760982490 0.587194346257278
-1.32940442348736 0.173274775600182 0.239834302477011
1.20377033933514 -1.35948539725707 -1.07808885978852
1.71652519432306 0.100433535269288 0.491839357803620
0.341869382653709 0.904029922046861 0.140877247117858
-1.33898905259553 1.14421975980219 -1.60497854052881
-2.562464754434975E-002 -0.708330163045471 -0.940964064576105
1.26088798962742 -0.245966212021216 -0.924475360055170
-0.981434234083471 -1.10643757408573 -0.292954143296074
1.648472496466815E-002 0.451095875746746 1.86825083191739
-0.672505716183031 -0.345231103729219 -0.657981790548084
1.00184385165726 0.927677552144461 -1.16895449781993
1.03288263028034 1.46843215178063 -0.139903234406151
0.452162158986436 -0.383101154325476 -0.959775223511310
-1.41776997611395 1.18088946131708 0.713302199122084
0.531447328256371 -0.512203581741847 -1.86821615339071
-0.856236043862493 -1.40143655853342 0.863732146571277
0.654840656327244 0.302437431279499 0.628830610439478
0.315538499203103 -1.26715846945190 0.351431966279478
-1.38513613781273 -0.517326878099191 0.405362029501093
0.652149278190238 -0.374098951315064 -0.742715170059043
1.73655386070928 -0.602808161845611 0.188809585215199
-1.65772134146563 0.546243495061729 0.228009299774879
1.00327073280636 0.805434642367586 -0.155135207918567
0.756195364420674 0.479604121803321 -0.169907239154392
-0.191595096183770 -0.864183370631866 -1.20529062265509
-1.04441687382173 0.468335656153416 -1.57414276408114
0.450746501034525 1.87382595555436 0.567510957106152
0.461090102156657 1.37250417712914 -1.922205642143126E-003
0.302884513522359 -0.310404341931380 -0.362062733777351
0.466388651492940 -0.119749214550839 -0.467854915996437
2.98289761393715 2.89030890888993 6.728951806218704E-002
2.31698033626910 3.05794156995716 0.408700990298843
-0.614237181936731 -1.09233417398654 0.206364177669006
0.510573523220350 -1.96077205343045 -8.282362904649597E-002
-6.854910500409946E-002 -0.996206886734521 -0.111576508767804
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
59.5384069242140 68.6650550057481 4.47253089417873
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
68.6654438618135 -5.58576924228659 -4.32132774086372
**************************************************
Configuration num. 370
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.147882529655624
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.83711680072231 9.097849915816496E-002 8.232732187673550E-003
0.818986005240652 8.89786630735946 -6.987442738269171E-003
6.333035816579388E-002 6.863998236001680E-002 10.7162372657868
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95882559224799 3.81644000612577 2.426341628233366E-002
1.43426933366237 1.36221356891142 1.40230718749486
3.59699974899952 3.38714056537799 2.65109644721574
1.52658189691494 1.45654403061700 4.12336059794847
3.88355637436086 3.84393438986934 5.37343227522454
1.39402568021556 1.47599932655016 6.78294246403656
3.68471659663669 3.47434982259401 8.09087586715693
1.56490609471961 1.54903406550690 9.50370104362713
4.42799494144372 8.34948211512688 2.815972138188765E-002
1.78151803054560 5.87563862925996 1.35206155031984
3.77554881653152 7.84206278475834 2.71564526709127
1.74276058338926 5.83876488643746 4.29499577445007
4.40278737298728 8.31800262095656 5.39743891513076
1.78350603075918 5.90169090760101 6.72986663278571
3.94838306477147 7.81780305324128 8.07128926646874
1.90018482025117 5.95628627749278 9.63153112150844
8.38979396846445 3.93777558388408 5.379334256281214E-002
5.75694062930859 1.44178801276759 1.38547050489931
7.89579759080250 3.30961997127918 2.72806082656669
5.79923775763288 1.49515766315026 4.22882097805568
8.44398334986499 3.94193657556842 5.39860246184277
5.85289980696025 1.56692229227483 6.71046184349888
7.89198322127488 3.47982560090411 8.09668084317142
5.91679690252596 1.53752588056932 9.63481331680285
8.73704234157136 8.29040361456886 7.228991539287571E-002
6.22984793933509 5.89553817169449 1.41741256563382
8.43278405387411 7.97146869173948 2.76535041435111
6.23606283938482 5.91262290082993 4.18446883013668
8.85135003496317 8.38527273663495 5.46606619352433
6.24540660001187 5.95518649651470 6.82194738322478
8.49219025969356 7.96221143075344 8.13656579188272
6.34373006085788 6.04156309305149 9.55909100638698
0.482579367870817 0.656182392406209 5.41141450548585
2.96089547712103 4.46189024814794 1.27397374431552
4.55456762895557 2.70517047475940 1.30595391119827
2.24594758847030 2.10229188124652 0.105879198018881
0.716504913643798 1.00785542931325 2.78198250414091
2.82157472365829 4.39681830636272 4.29281292281776
4.62596801702291 2.80913939407263 4.24976459145277
2.42109128108986 2.27787972436196 2.64625561331086
0.401298582656064 0.499569737167820 5.585087214880839E-002
2.94255558361329 4.51444752825652 6.68772935516433
4.46658935718048 2.72799515663660 6.54888212556765
2.25759365949273 2.10762341686067 5.49938327228995
0.804156065443628 0.908935242973752 8.13130716400118
3.02069995311981 4.41819416943003 9.47266062064013
4.57506731440409 2.55999203371839 9.63080651159408
2.40063643882105 2.38819963471783 8.09862480033735
0.851010395482444 4.99037546333887 5.43114233267236
3.36342678872961 8.90287776140802 1.39310104221828
4.89208553679249 7.33955373609094 1.48710815182880
2.78270476298657 6.50267593153419 7.925937799169715E-002
0.889722091922703 5.39766487258021 2.83373296452058
2.60480324507086 0.100100537837596 4.08116785432811
4.85604007167888 7.35163665798798 4.08342544512329
2.62499831960164 6.63581109671990 2.80443329221498
0.841548950274157 4.91496632381780 0.117273040167271
3.43236918747923 8.86538523450519 6.75549417087914
5.01484757782709 7.25540716804576 6.89109481018191
2.66712722206805 6.64679551036898 5.42206264741600
1.07630511863189 5.09616342184892 8.18344486187523
2.80142830566383 0.125602200430457 9.32547800906257
5.09475548887366 7.32945639228345 9.44099717567670
2.77416942601246 6.64147148539700 8.12241360091308
4.88887137403096 0.542842657712707 5.40007658678693
7.43678853623203 4.53233516179169 1.52939485744837
8.94074653335444 2.89284022596385 1.43140824127893
6.61757577461701 2.24057975972492 0.134752427706203
4.89680898325804 0.764385960722114 2.76540906618424
7.50467079743370 4.60569330693220 4.03210021699462
8.94648387987068 2.98805508518155 4.08392153498645
6.56798857660802 2.28263125032936 2.75888995616104
4.89389809269854 0.454980572447859 0.145017627418223
7.51376019316171 4.60339209079257 6.77432124035950
9.02811208681087 2.95920305284041 6.89374450935957
6.66713292515684 2.30186120670632 5.47680918532228
5.10114774716287 0.793649663029501 8.15340842836513
7.49540953555491 4.58313586124170 9.41608615982662
9.10936606896176 3.04289901056172 9.49573589355204
6.74097934309557 2.34255891985228 8.13972467200349
5.21264854894961 5.01778634584906 5.38757420666695
7.73098775684020 8.96804458876838 1.41680632407709
9.48758403281294 7.24485504646618 1.29356308401338
7.01952717957362 6.72315200102263 0.174626083307239
5.52079900677998 5.43042229025197 2.77921975301612
7.74140401389172 8.98538211301315 4.18033306850259
9.31591205171443 7.24823295135289 4.27971836360894
7.28405433209046 6.75714337025936 2.73507391111573
5.27143538433452 5.09354792219832 0.125390868812081
7.65381952563622 8.95132237005852 6.70536612713155
9.39645127310587 7.22596986971966 6.69317499366222
6.95940611729567 6.62251432901298 5.46439196627669
5.62241893565911 5.45921890393225 8.20843289149835
7.82974633725126 8.99988001303814 9.58634624537942
9.38990914313670 7.23279304870788 9.61684941577140
7.36962199891630 6.73127758493138 8.10799419255759
8.88550324409276 5.34772986807951 2.90005956505730
1.27650350698976 4.11746501080442 8.30093602140225
9.44412320094537 8.86996197401353 2.71237043327031
9.62683805148186 8.76430612486507 8.16272761227312
4.45101664061255 4.50791409938496 2.79494657275429
4.77050015836896 4.24368038764698 8.06672703746924
6.03868205634690 8.66272155316721 2.66907092417104
6.11904068821392 8.74808872380292 8.16491991493379
==================================================
Total energy (eV)
--------------------------------------------------
-737.685169490080
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05270690931128 -0.697167560827154 0.733428596409631
-0.610580143377678 1.33191076711380 -1.10780124197148
1.62110981923462 1.97809576712708 0.823734426127119
-0.714289562443897 0.646394933436512 -0.178068874930262
1.89777028610018 5.625804550542500E-002 1.61217049801964
1.13200264045849 0.616848785174590 -1.03600453827105
-1.26887453035515 -1.08392181853374 -1.45149623745889
-1.79566779951630 -0.859418946471105 -2.45163561768938
-0.198303224192844 -1.72560619185239 0.570227573887723
0.817102144156261 -0.116374728849119 1.45808405484894
0.913030886933632 -0.699892719698571 1.22571959938793
1.55660776037674 1.15340792049538 -2.87066475097269
0.331563856077384 0.414751493282309 0.778052308460501
1.68930061687598 -0.358289912266548 0.658282400558842
-3.379437500334184E-002 0.327254031983062 0.575027752477652
-1.25156800390146 -1.04233574140211 -3.48994296324575
0.429513207332386 -0.948673247112660 1.41800869644306
0.522491013459949 0.390086109000396 0.301635723473286
-0.143518495327814 0.936500991523368 0.453411465632807
-0.466657466330867 0.120419145650537 -0.760911188290047
-0.863668953584531 0.354225255457230 0.971718473055914
-1.33845547399294 -0.671673602590990 0.760793362010854
1.88995930148081 1.48579433629085 0.317412119187594
-0.645120634667053 -1.05989887234456 -2.42495087019738
1.94167699214640 -0.148004059275820 1.75506227112762
0.220682894168790 0.979999324092660 1.13304777798430
0.285984708598240 -0.261163215442987 0.924302623245148
-1.03749840667739 -0.709852098740178 -1.42062530948510
-0.500566023287311 0.305964082647470 -0.479884489242994
0.559126538841470 4.334692153590439E-002 -0.885286428398516
0.461138291784767 -0.144895604411870 -0.443922000973738
-0.325917586881874 -0.227882877275946 -1.70909165525015
-1.36349316572676 -0.998562248299854 0.962568710115685
-1.19740542190924 -0.377762966036348 0.163100244921331
-0.743694361042462 0.617089635030247 0.107240454511083
-0.274591108494655 -0.134652417377746 0.312766654743018
-0.611944263625568 -0.578259535434754 1.07857892133555
-1.53209139999992 0.730288847621066 -2.61091416683461
-0.831783233154587 -1.49496914657425 -2.39179921587508
0.176840814656812 7.041192569914216E-002 1.43446412210065
1.03538247884456 1.04501211353930 0.246738407109067
9.971619846007582E-002 -0.336234824361468 1.16031950746982
0.716214015789902 -1.21245424680514 2.45531257472828
-0.300484999032470 0.889407207911747 -1.11469322109643
0.164473251833176 0.764619279937089 2.31043002288088
-2.897692624269882E-002 0.633771290810454 0.775297363871107
-1.29717435011818 2.84094697094634 -0.603698509674383
0.622507470562345 0.352488237905838 0.546064545881662
-1.18969352443636 -0.340909326125505 1.50545728774379
-0.164539469395357 -6.199603004822683E-002 -0.438170190128084
0.583773647218825 1.587503846495558E-002 -1.14496927859520
-0.605116118487596 1.05126396708054 0.514540343983699
8.79689099865824 -1.52183798411110 -1.19559782396743
-0.155344550699663 -0.591947331880561 -0.550186998889227
1.06359847998916 -0.816586592647171 -0.105755484394689
1.08317492044715 0.635253186658036 -0.529438833960487
0.689921426492007 1.27654441171101 0.135280225823548
0.401550526587310 2.729859625565675E-002 -0.172625905653821
-6.278229346105044E-002 1.42910619293097 -2.24622609617510
-0.543067247063734 -0.128055151469625 1.13170148129622
-0.354474015094633 5.212568169069198E-002 0.218070557466223
-0.537223069308530 -0.454608890301123 1.67061240532571
-1.02393331001451 1.51567143410236 0.769964007036898
-0.903512975224373 0.475631992034433 0.821515240459352
-0.888387988008027 0.299205516017244 0.706369751312063
0.266464143219797 -0.258701978356710 -2.06619342495133
-6.636194538319760E-002 9.044227075688321E-002 -0.875655569741242
0.990696522963738 -0.105736926951342 0.511610736946649
0.936972688730819 -2.97013258979319 5.505282192279329E-002
-0.517281080577760 -0.587722743838419 0.795163497603685
1.18128052503224 -1.43397016094620 0.216063918604326
1.59969605836005 0.392356673875947 0.495541694951312
0.481231070204115 1.31580928238217 -5.026831852735334E-002
-0.518064046464118 -1.01352106504009 3.898782974137083E-002
-0.392214769099784 0.264639221694603 -2.01126147133898
0.934260636546130 -0.317277426240142 -0.566951797177409
-0.533412091302720 0.209431301781830 9.914562312030768E-002
-7.493792712966493E-002 2.361752548450572E-002 1.59082182822599
-0.844504417807695 -0.884779891862270 -0.819885300905385
-0.742447840761024 -0.551003770450549 0.130190311814164
0.826866331201016 0.924821197163455 0.773449960367976
4.620165367801761E-003 -0.294768360898924 -1.01972608007317
-1.63694811475896 0.655939118014830 -0.501622272357427
9.723685400282139E-002 -0.958418608215578 -0.828814408162719
0.363492154111041 6.349784082521007E-002 0.917133327614902
0.256599633910789 0.211375873505064 7.156640628891642E-002
1.417854941807679E-002 0.332908855837767 0.166697326183522
-0.309206259492583 1.03477147632407 0.390824083430634
0.217656715088079 -0.703159806160722 -0.524435010063462
2.31615475292712 -0.370285479505663 -7.460031625972410E-002
-0.233415982229726 -8.271467019147916E-002 -7.224999616632970E-002
0.451541381548413 0.774601705748147 0.270124631252326
-0.538561644454588 -0.854489104934920 0.664336928932837
-0.994889815791404 0.483542554766462 -0.890364474014718
0.538042024134647 -0.942989139249009 -0.239937153556157
-0.195819418162499 1.62992600287110 0.911427292974164
-9.06140741514575 -1.05485369978154 0.409749233151036
0.105724071365612 0.698429621494037 -0.347613784199729
3.833980726520214E-002 -0.698353999083438 0.273132087321726
-1.31668721242238 -0.553896610237811 -0.211133069212154
-1.00228113277986 -1.31910918795715 0.145736158958610
1.07318103719486 -5.433124173818069E-002 0.256025927205189
-0.888410992106827 1.67545772954374 0.488139449693638
0.213776977950944 -0.825562880683411 -0.261878836183680
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
53.1199826521024 21.6570275753167 -0.627851936841497
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
63.1608544513432 -8.30015774547963 -7.25899624806956
**************************************************
Configuration num. 371
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155981995832371
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.84130120890904 9.569685617713682E-002 9.504752983189937E-003
0.819585154178922 8.90446472965199 -8.531938818791605E-003
6.334396978013722E-002 6.865473517360390E-002 10.7185405101249
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.96203056914894 3.81646741111976 1.674614459716713E-002
1.43741968008892 1.37099453227560 1.40876394414751
3.59741232485949 3.39754205361958 2.63674254698429
1.51009273556996 1.45014210969525 4.12100880862883
3.88089795468504 3.84372815878160 5.39285209433654
1.41005421708471 1.49037390849602 6.78438732169272
3.67933660137272 3.47591070810861 8.09209594832452
1.56293843796527 1.56008803630417 9.50952973411684
4.41707235871203 8.36165089831218 3.467270969158414E-002
1.77215467890088 5.87653326345791 1.35252113121513
3.77209883445564 7.84648671168660 2.71445831173120
1.75169289163060 5.85785905034685 4.29892278219083
4.40662460848133 8.33576645231010 5.40385494955907
1.77822921460721 5.89620475996326 6.73832038473208
3.94180839884477 7.82288181597150 8.06744359100377
1.89919036531273 5.95407726896363 9.63230326914308
8.38401255235415 3.93588783975223 4.947352876521602E-002
5.76033750205359 1.44260245145536 1.39059880783233
7.90005929238643 3.31402398065796 2.72801014453882
5.78540679545532 1.51272059496957 4.22802062705558
8.44606986589194 3.94785021979477 5.39689038129291
5.84571432706836 1.58547757745680 6.72504318795663
7.90550090871004 3.48105762654175 8.10845197382229
5.91461538578335 1.54050740491086 9.63445483840286
8.73759873862711 8.29791931932677 7.042715622755064E-002
6.22679387009338 5.91876461300214 1.42566781583638
8.43974384062203 7.98279261455812 2.76589779975618
6.23989860305560 5.91447128204162 4.19679743012966
8.84674419375352 8.40319326257593 5.45370431407751
6.24158001323767 5.95383006045744 6.82847919720247
8.50521480735031 7.97658649284921 8.14352326472826
6.33577187289121 6.06070072210235 9.55706040978919
0.498754284101459 0.649900039054832 5.43415789571002
2.97768104030169 4.46392972345478 1.28078130825768
4.54835286092329 2.72941092355467 1.30755615751870
2.24924804377262 2.10815833467928 0.111996353235610
0.727780453654625 1.00875964284516 2.77346472338889
2.81367172625827 4.39354431517939 4.29019433403615
4.63417123066801 2.79711212499921 4.24787779791180
2.43161382634690 2.29331777064709 2.64634336473672
0.410372963920641 0.506780924535159 5.531284731681661E-002
2.94885351467017 4.52383784762806 6.69048146416416
4.46691976474289 2.72543900001504 6.55530349375289
2.26670933963377 2.11319074467184 5.48901042282688
0.792322496156470 0.916963705815663 8.12197561807267
3.02589550014766 4.41388573977386 9.47954492512550
4.57123842363456 2.56894230446270 9.63389961310906
2.40403669903716 2.41475009623354 8.12241020191348
0.839302170949591 4.99657245938884 5.42938640867373
3.36119546909126 8.89825370243738 1.37550900491315
4.88312150177619 7.34353582692428 1.47483525172601
2.77009850609333 6.50365377527236 7.602002869783020E-002
0.904181461838266 5.39340458575846 2.83251093963116
2.59957924196448 0.118589783053289 4.08900737724105
4.87939756396045 7.35759471241622 4.10366565889831
2.63654456538870 6.65644251010126 2.80761870575460
0.844540938349338 4.90371031953888 0.118028580856954
3.42363663490997 8.88447576307996 6.75709640279090
5.01850729904841 7.26403862468560 6.89039790590840
2.67547465186212 6.64318948957122 5.44324002136720
1.05312439313154 5.08139786280140 8.17825207699599
2.79384884047294 0.138371037487515 9.32823850641737
5.10721346452121 7.35012374077782 9.45195523428577
2.76220664358004 6.64851516457364 8.12452697259200
4.89015586272340 0.543140843570348 5.39194491565496
7.43120874833951 4.55487500909338 1.53600222760871
8.93355759039825 2.89657710891519 1.43280877728072
6.61420877360975 2.26614999246714 0.156381253583646
4.91351001880197 0.740880705857491 2.77271292899953
7.49724099521722 4.61150653842615 4.02828091769983
8.95579062358600 2.99461450296343 4.06773858513198
6.58551625186683 2.28272690680444 2.76676071764838
4.89543985280644 0.460396260354611 0.153064305518151
7.51918548598928 4.61302639601914 6.76634590234047
9.04078590397349 2.95864362356876 6.90277145187691
6.67141870741623 2.30673950229406 5.47779297954293
5.09822445771322 0.778242999433919 8.16157690209769
7.50151009514824 4.60124707419092 9.41840903309233
9.10691812103611 3.04045444519144 9.50091478139130
6.74930654259675 2.35887829542309 8.12369333582646
5.21246292013455 5.04227038390093 5.38133305012579
7.73005188556591 8.96832267993921 1.39956763011692
9.48182878785958 7.26841248740658 1.29424138468114
7.02088531184693 6.74138716943284 0.164492152144670
5.51766042891100 5.43321482252107 2.78310762361448
7.75667156589096 9.00520497537831 4.19264793587523
9.32589210878250 7.24427368878560 4.27679202476802
7.27584967749565 6.75867529292846 2.73387661555619
5.28099312703592 5.10645717387959 0.114929198486021
7.65665949367440 8.96335579287256 6.70986078422165
9.38389371651260 7.22420552978773 6.69526375662237
6.97128147293154 6.63397115954455 5.46968631936295
5.64560761610682 5.46528837398767 8.20603025871215
7.81746975915007 9.00828741994730 9.58394334259335
9.36735134871119 7.23806579545345 9.60756874667012
7.37541856290059 6.74992623419970 8.10976230957752
8.60175319335156 5.52166195772608 2.88586259746695
1.30845166962904 4.13463523199771 8.24624886100380
9.46150429129520 8.84799255756109 2.68620968834859
9.56032753277382 8.75299741041005 8.17470787655775
4.40494579239544 4.49293665025158 2.77943601807736
4.81327646249092 4.27487540619465 8.09083529319279
6.06205533534525 8.72600748038401 2.65441662301101
6.05316608972499 8.70904305581226 8.17152892719920
==================================================
Total energy (eV)
--------------------------------------------------
-738.257209863488
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.12768794414489 -0.500378346066465 1.07992321259192
-0.281962632192173 1.47279032643347 -1.63501809746387
1.04444026636216 1.58072479734639 0.956486879569168
-0.402861631328346 1.07281972796986 0.269070153994473
1.68231248488480 0.162720565599834 0.298291947511058
0.770484667753481 0.351788716801826 -0.815072203960862
0.478899583300519 0.128860786675304 -1.16850281358959
-2.05176050561554 -1.11557506847739 -2.57003415128935
0.102130619388122 -1.54767730152576 0.366431527146908
0.632961156622753 -0.364781197820248 1.86592771049619
1.35946089981347 -0.465948221561388 1.36708626083926
1.14531903091862 0.411364582161298 -3.17569448048115
0.355194201880850 0.351533736963965 0.507231441575756
1.30196682451345 -9.534895277803612E-002 0.309611261158187
-0.136636548553386 0.554626272802260 0.684684566660518
-1.51856800055046 -1.22765092697448 -3.40564850419240
0.429007090332644 -0.698302077117670 1.66002580038039
0.393170914246661 0.793901446539826 0.135174179413861
0.109526017958889 1.39543523717491 0.290722775661510
-5.312867601730549E-002 -1.712871512368802E-002 -0.372724763084867
-0.711156131443226 0.319438231820329 0.880159547093911
-0.827394661622556 -1.11394074629882 0.374246850604936
2.08233793437306 1.83759135778859 7.126659385181136E-002
-0.495734970954975 -0.923496072444267 -1.91109808011340
1.79820935277564 1.427076535284268E-002 1.50863297643798
-5.067108435810239E-002 0.690282404412801 0.702388317596952
-2.521856049706817E-002 -0.475610353668379 0.856442591629810
-1.55512251847677 -0.674268482466894 -1.58448431431794
-0.367048160798308 0.105813607500522 0.161235582298517
1.28943512081697 0.536630866194771 -1.80032820737307
-1.79610267526402 -1.61757833752084 -0.829313016268290
0.174279259809004 -0.213958241856331 -1.24721131149338
-1.55447759358325 -0.933930412731953 0.431161631378178
-1.48544880073042 -0.100480296216035 -0.258412035794696
-0.221935329973072 -7.205361498225822E-002 0.122659532214127
-0.318599517382298 -0.120360330998209 0.222965205521463
-1.08793923727008 -0.987253898080381 1.31629167011561
-1.05505900259336 0.667030962846880 -2.05640193503540
-1.14611855938983 -0.881040258584850 -2.10026654834878
-0.299454248568226 -0.480918428179983 1.32203980832709
0.762770330770319 0.850281625247239 0.196587398391053
1.965791674234449E-002 -0.463184626255481 1.38221760391816
0.613759721647046 -1.09682319801005 2.45711589521032
-0.413685692258384 0.915591684369185 -0.888840432996514
0.438185218466413 0.714376517843195 2.50063542676992
-0.328372600422259 0.981454904262657 0.550725241150641
-0.981476710151981 2.47440793357250 -0.623197299206081
0.171354131556059 -0.150171040920420 0.184956415833538
-0.847569810016785 -0.234781709302807 1.52481862738734
-0.343371381707883 0.252213303185048 -9.214885358416811E-002
0.747029165522404 -4.963243769721951E-002 -0.909563307236492
-0.540534170281435 1.14097946997418 0.582480298237252
-3.44923549725415 -2.78844568252622 -0.732721645367565
0.251268965529636 -1.23855468300225 -0.755083119106190
0.501638998902472 -0.434975052668209 -0.419013140525081
0.869678336214871 0.481749065043578 -0.486513179080221
0.677444737850823 1.45572666555022 3.190958514876130E-002
0.761306371414882 -0.218165769095596 -9.297284302308388E-002
-0.310539151945622 1.52579200284955 -1.96439892172319
-0.651096833921589 -3.546850279037202E-002 0.949327525934913
-0.119772176853156 0.963477380513164 9.460106252983400E-002
-0.342629201683410 -0.773927634146376 1.59906588555408
-1.40924822744264 1.48089644253923 0.379808408072980
-0.842915927033996 0.364342714280224 0.912110600568366
-0.820957720305834 0.402789712534517 0.921573350015031
0.451720274966486 -0.549850311383377 -2.13249516014652
-4.253465379899555E-002 8.726018317429224E-002 -0.996551181504955
0.754149291712414 -0.542226227831621 -0.236174660974907
0.276577263947232 -0.554743369119833 -4.622203167920989E-002
-0.367007057265517 -0.634130819471701 0.892614135730316
1.01246248182585 -1.36044635324902 0.657063161080904
1.15005325116525 0.113819107598502 0.342653966787848
0.308358724034503 1.33466984990098 -4.570611519711296E-002
-0.504591133353947 -1.23321738313657 0.259159500182078
-0.493516167890135 0.573548021014422 -2.18555722862981
0.758601989187758 -0.345293777455559 -0.422277508115114
-0.334045425666526 -1.523112706693899E-002 4.939150170732782E-002
-2.280254091452140E-004 -0.253752969479446 1.49167037648840
-0.951959310061678 -0.817979629426821 -0.772966315831336
-1.24286951965531 -0.933235012525080 0.484828033752682
0.617448069635352 0.453863552078085 1.12528100325057
5.309144192543282E-002 -0.212589946729759 -0.518799226674748
-1.45140767745478 0.265289757439072 -0.617470648809961
3.881583026327156E-002 -1.02926635947549 -0.447805529963017
0.479013110043720 0.255345001406129 1.01232004838105
0.287283798249696 2.653188970283611E-002 -0.405443885140245
-0.230928797277447 0.919402434398158 0.205990996962097
0.533080879145912 1.25711710940952 0.491865802323518
8.563037393647485E-002 -0.730330393056760 -0.516034370820391
2.37732368760531 -0.276565530963792 -5.338244406102031E-002
-5.737602129702370E-002 0.208979589372521 6.458309375891286E-002
0.306738221127720 0.599725560669154 0.272004626895795
-1.08080506907158 -0.955465622177457 1.01077222229785
-0.642570510312643 0.586204706211427 -0.740757938061806
0.924305235312876 -1.04451412272133 -8.197540449995280E-002
-0.395356167548193 1.53870482970242 0.926023711970863
3.19932419808653 0.270137490793228 -0.109075178714868
0.214132626088185 -0.159685183647988 -0.150908773841766
0.358960366144352 -0.164037261169171 0.408391154230048
0.843401919940522 1.07857487681337 -0.220637985070057
-0.194016207431662 -0.533282323788891 0.512563293861933
-0.334160198813168 -1.08484946693009 0.159118397945523
-0.297442572165998 -0.555835947544543 0.457405375873437
0.333661146506613 8.473109309775319E-002 -0.259951374524240
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
27.5191961714423 17.1579494478634 -6.31863771280657
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
60.3127941533836 -8.98446676993914 -7.60297470302399
**************************************************
Configuration num. 372
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.165042027087409
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.84892518251711 0.106362482115165 1.150207183000659E-002
0.820715806211006 8.91693868815686 -1.182886506670180E-002
6.336623071132604E-002 6.867886246371162E-002 10.7223073200291
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.96846557986710 3.81949183442022 2.161457214797680E-003
1.44292584779404 1.38627004689200 1.41264475554682
3.60365729942284 3.41768270710366 2.61968803964926
1.46894021318362 1.44243636617863 4.12579987382001
3.88220002566155 3.84162999709568 5.43376482375502
1.43021494365328 1.51515152336408 6.78502186213410
3.67571471783232 3.47136501268431 8.09035480521462
1.53955683151663 1.56736360026640 9.51630024206844
4.39277760512791 8.37499932598170 4.477669919479210E-002
1.75616563391701 5.87502378663881 1.36053938490641
3.77170855379833 7.85891863571908 2.70798081167104
1.77374050335935 5.88804112049181 4.29100059787130
4.40362394979542 8.37486943011780 5.41775854417609
1.76049428966051 5.88799305185698 6.76035503977009
3.92551396238131 7.84068322247288 8.06613797411385
1.88514382651101 5.94710648958381 9.61845651840251
8.37042866876090 3.93017437140417 5.027943369978166E-002
5.76601290580905 1.44936872339553 1.38853520612986
7.89561435838717 3.33472276625996 2.72220700740628
5.76091703392465 1.53827249563889 4.22254900717636
8.44684091130983 3.96197186009242 5.39480203599316
5.82822602421469 1.61611328887075 6.75077480216755
7.92717759496549 3.48987202390909 8.11795224716507
5.90709154703843 1.54611218184558 9.62001766252508
8.74563242828675 8.31534789384173 7.495530860743166E-002
6.21250473595367 5.97000845563298 1.45174394558574
8.46040797699917 8.01014223910599 2.77040158342443
6.23004442950737 5.91534102953947 4.20048857739629
8.83674459732152 8.44132189766004 5.43132453986778
6.24421691567333 5.95761600835989 6.83338682864235
8.52726522965853 7.99360242598751 8.14904551136604
6.31509927746353 6.10959565386387 9.55186455068586
0.527881032176796 0.631682321808524 5.47483621597043
2.99454122040052 4.47329451758923 1.30394067552618
4.55745218326834 2.77950420788744 1.31617477511053
2.25243508173458 2.12032287373681 0.128257509691832
0.729552305742634 0.998106391961925 2.76883909926204
2.80057395874848 4.40740166253310 4.27617210073326
4.65707485451727 2.76539362250146 4.22657545523479
2.43967502358664 2.32280259681007 2.64639514243364
0.435325179075522 0.523960292057599 4.582700730222120E-002
2.96238478711809 4.54152641020171 6.69523353846756
4.46343435757146 2.72226376629727 6.57204840088094
2.27818731337106 2.11019504734892 5.45877486319563
0.772448482951073 0.917336175487061 8.12795255700177
3.02978924442825 4.41579202859099 9.48925090335705
4.56937988377355 2.59061188073748 9.63394571052133
2.40709184134407 2.44293398550873 8.16104834089764
0.809400011290510 5.01979544562030 5.43101664781625
3.34646502061651 8.89339750200169 1.33188337204357
4.86854150365636 7.34749840089198 1.45467879415420
2.74846960064573 6.52226260527632 7.117864415727161E-002
0.901741074976089 5.36450922341198 2.82601579258684
2.59697288117917 0.154718510236456 4.09458817992170
4.92991926706868 7.36234070169447 4.11919941579532
2.66664513924074 6.70130060722982 2.80764588941666
0.849121337082605 4.89770324122823 0.109694005667139
3.40682873878859 8.92288745731846 6.75695788651835
5.01284313167875 7.30828717827500 6.86491954310968
2.68710839533556 6.63655263093287 5.47532923024116
1.01680587747037 5.06285105879008 8.17710770695476
2.78181979270978 0.137995099519836 9.34468148240786
5.13477966440246 7.39925768172218 9.48274979016158
2.73679244221334 6.66302610696494 8.12808083841572
4.89151504874249 0.552109707080332 5.38652082512905
7.39800656731235 4.60042280822403 1.53799228297453
8.93456718477107 2.89590705870319 1.44726613926447
6.60279878240649 2.31596528203826 0.176591457655914
4.94190182229025 0.689384062665808 2.78279854223451
7.47556466818788 4.62190735271659 4.01557517571877
8.98966495375292 2.99253218564359 4.04102353274806
6.63301040247807 2.26788124761067 2.78380254624738
4.91179539064787 0.486625254978292 0.155888592791461
7.52888672638606 4.62264953281049 6.75200611691424
9.05878951255438 2.95983756669525 6.89663747917341
6.68551205005548 2.31343108149997 5.47423320349860
5.08674205104120 0.740138183381274 8.18223088082508
7.50557205721557 4.64206687693410 9.43731280754156
9.11067136606570 3.02978013519632 9.50552327215753
6.74889186825695 2.36846340536567 8.09648917682832
5.20916464913915 5.07898756251041 5.37384475657667
7.73221098122769 8.96376831868940 1.35150452453970
9.45194828723478 7.30994147378435 1.27314874644043
7.01854281411090 6.77080970798478 0.145473610576293
5.52212339758509 5.43302045882640 2.78976860267284
6.96990145284588 0.129991065062688 4.20781555060708
9.34387054141666 7.23225947514050 4.26530884353461
7.27948041554719 6.77361846172720 2.74045906770763
5.29991629745703 5.13389086089842 0.100423763245288
7.67340576577358 8.99195331018332 6.73182967401081
9.35469243165734 7.22236762164345 6.68783959567138
6.98649804306278 6.65249436945707 5.48152612853745
5.67732732322600 5.45756704819082 8.21474047530567
7.78153363196452 9.03804169813270 9.56316469496390
9.33633190242895 7.25701773570739 9.58895898562053
7.39316558511039 6.79575182225024 8.12028949616030
8.38492491687619 5.79992175077732 2.90654344887989
1.36417875642363 4.14863021469639 8.11259879258611
9.52052874330401 8.86808123298547 2.68632424432796
9.56301271497150 8.88645187337972 8.18657479872249
4.38739255564823 4.52041791029390 2.79993394095794
4.79524633869562 4.21236318762165 8.13129314805232
6.16986346919936 8.64773421413768 2.67761766876890
5.95464092705904 8.68246359562109 8.13604915386117
==================================================
Total energy (eV)
--------------------------------------------------
-737.534998315194
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.22313112642793 1.645885905091173E-002 1.72331216818362
-8.372435041138968E-002 1.63823100698483 -1.57939595590593
0.666957688724068 1.73222795985953 1.24227545166729
2.403108354300063E-003 1.61534258621950 0.462878320452058
1.05050071323233 0.568490719521961 -2.32445023672920
0.214263799137487 -0.301161945100232 -0.249074328427504
-2.307994191148244E-003 0.121879419397957 -0.359352660660516
-1.79316154887698 -1.13353466152657 -1.73839660500788
1.14421090137508 -0.883541448407804 -0.104335473219736
0.294737041750963 -0.564013023117223 1.89417480929512
2.17615348332367 0.587262135862075 1.45842960037743
0.462453728259897 -0.686617202538321 -3.12342172007284
0.643418519259151 -8.452757542524893E-003 -0.262884523285587
0.688497717619382 0.729370385142398 -0.808632126298274
-0.209273696138179 0.717442947921060 0.700669935593629
-1.44929282176259 -1.09409096165481 -2.28869005766480
0.361695104678164 -9.394688284316115E-002 1.80661517806879
0.304355051072717 0.734621145725828 0.207397649106947
0.614836192476902 2.14512705856936 0.334002763647195
1.06611729914141 -0.785943884214820 6.450819625721417E-003
-0.466181062952844 0.210626981014133 0.184946347835798
0.338095893721364 -2.09340467402499 -0.469519104363612
1.68587954514117 2.00490243453638 0.139733354616159
-0.112882841416450 -1.09463043510767 -0.895210391113515
0.941015416520005 0.496954634394104 1.609598848133404E-002
-7.632268866364685E-002 -8.906213371332461E-003 -1.45864752702007
0.973875154542671 0.429760425324927 0.369699888393127
-1.64023629824987 -0.381106941778161 -0.344541697668835
-8.471454930106827E-002 -0.418996900643451 1.43744426964470
1.77775211917785 1.03150033721226 -1.99716945997824
-0.701820487408184 -0.129082125875888 -1.19125707793964
1.04901999673282 -0.479405030426861 -0.470532469427742
-1.95580426531031 -0.817508848501903 -0.395994891747903
-1.56687361009053 0.257450814148306 -0.985278024952387
0.266577995106828 -0.907824743606282 0.114774416940986
-0.401758269818566 -0.130958158311575 -0.487879859772844
-0.779893092034312 -0.968262268375506 0.983016405184224
-3.648570372809026E-002 0.176283222362459 -0.798644605023578
-2.25801134298089 0.796663020796680 -1.24904415178145
-0.848869686641651 -1.27466052508805 1.09066057119517
0.200939976328196 0.514154307231575 0.186158517982320
-0.141804866548041 -0.797016447201500 1.87359855028554
0.399147872304079 -0.908924307792204 2.24988959516565
-0.401025482358377 1.25335321336728 -4.198741604979092E-002
1.85620607579827 1.91082256693453 1.78015933841453
-0.521971134123989 1.26454212072944 6.299924082656987E-002
-0.754993100393548 1.98899075461172 -0.780739395237526
-0.428198524779328 -0.744214327380314 -0.517239809407864
-0.138929020738412 -0.328142514120088 1.39475866878129
-0.408965586233354 0.491094009480881 0.833443264405377
1.07706651058369 -0.129255529045497 -0.409689914864463
-0.793273776649383 0.833614635542806 0.394351746069808
-2.52154477571994 -1.29036339400030 -0.844356750693246
0.889255419597755 -2.35064990891329 -0.969829510869069
-0.489556523398968 0.386950409027284 -0.509372713524854
-0.332130355265593 -0.417590146930554 -0.332598536289451
0.471851526153105 1.37026435839563 3.618051513884570E-002
1.04796349214656 -0.396627026342930 0.220204721304548
-0.406694628553347 1.07293629176435 -0.966392295227387
-0.806712343416641 0.131131244001053 0.648030305129291
0.368795440029116 1.07140611846143 -0.255229767861542
-0.358336265222917 -0.821105354333598 1.24836825947928
-2.05903532187684 1.14311853914923 -0.533975130391371
-0.598041295071453 0.255548655685842 0.928283366675281
-0.737218317055989 0.447729456431880 1.17104819433313
1.21803335006448 -1.42421408301941 -2.08124522946415
-0.375693475233464 0.557647769932792 -1.39225443557642
0.683715237099752 -1.04210647096960 -1.08013409527173
1.11487557356225 -1.88033001350704 -0.533894919771961
0.140973961066309 -1.03480675715831 1.26163207449512
0.254780292660164 -0.685774589345772 1.41190297273823
0.230084471650727 -0.276060670480353 -9.192201741142014E-002
-0.806016424087884 0.859461806425280 0.114095521073044
-0.587249696206647 -1.37960727094739 0.679317175337373
-0.546985554257186 0.842298809043006 -2.00027838992962
0.216881166406050 -0.429176356242586 -1.426192922847862E-002
-0.483157085319567 1.38669622379061 -0.512704945174440
0.496730828746964 -1.16868501952612 0.947190323115779
-1.37270560075992 -0.388009578807343 -0.676296039425231
-1.25331691245039 -0.618308067107514 0.963744537613513
0.244227368075051 -0.328420378310553 1.57238352962489
0.124621404371545 0.123739498434434 0.595113846394446
-0.639361460143238 -0.695919086247160 -3.604719213318281E-002
-2.869955155115838E-002 -0.986062789520326 0.470602496029166
0.426075719574135 0.673032288424050 1.01425776974451
9.216116919560639E-002 -0.342852509142009 -0.710455509197745
-0.684837717626792 1.92889306019024 0.340266010522616
1.72690580821634 0.848509380992143 0.689422693114170
-0.462518575776996 -0.842304592527123 -0.366164000190582
1.94375868505416 3.567153742282660E-002 -0.762648963181076
0.405392027574665 0.451488801946973 0.259507089231220
-4.481716136349888E-002 0.191361151241918 -0.307857938611152
-1.80945882814349 -0.830130018143636 0.448997320077936
0.387737607852235 0.417354775790399 0.221814154768044
1.55942725540021 -1.26924960758694 0.288215224110732
-1.48721922160143 0.614041328798275 0.707964297036259
2.17425048229481 -0.187103387819162 -0.363293254793010
0.108105737699167 -0.452238437640166 0.253198451781866
-0.386715454399496 -0.649319633587614 0.411898430092705
-0.790728337015139 -0.706295235180094 -0.285231751874147
-0.101724556973001 -0.598910439988728 0.713800983306085
0.789675788535835 -2.545763223764347E-002 -3.569736538841685E-002
-1.22470695756502 1.69889860640625 0.526535487281395
0.856306822125737 -8.690032759421058E-002 -0.101950398986934
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.4940216379267 -5.80818644122091 -17.8831913105291
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
58.0563845036609 -10.5897233729189 -8.42174040094833
**************************************************
Configuration num. 373
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.176738931393726
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.85712917085071 0.117175347292463 1.365380471844805E-002
0.821783624057429 8.92877459960065 -1.589715260713593E-002
6.338105499961186E-002 6.869492962195732E-002 10.7248157629808
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.03839141829729 3.88607317235603 10.7167067836533
1.46233912633762 1.41805981605231 1.40948302034061
3.60325233782464 3.42912535562229 2.61314157569057
1.43803846191862 1.44744883131451 4.13489020151408
3.89188754155074 3.83356395903637 5.45274303756685
1.44845678804232 1.52431229837299 6.77967888428756
3.67051080645061 3.46730986325710 8.08092107033782
1.52081296167941 1.56799868126261 9.51550944315472
4.38167915930430 8.38701291895849 5.890238838623366E-002
1.74080991358432 5.86896209003908 1.37632932236235
3.79330749533805 7.86724913112198 2.71887226704786
1.79074266724013 5.91467728939383 4.28089557472369
4.40590484623207 8.40883407596577 5.43283985944468
1.73810070861171 5.88785984460925 6.76963339423795
3.89857552186532 7.86147218913479 8.06971148014514
1.86531622530837 5.92912228876725 9.59447819397985
8.37466175658754 3.92181553569441 5.661147547536748E-002
5.77638101012872 1.45442900152503 1.38443388945539
7.89608331505894 3.37683341840363 2.71820468358368
5.73970302812911 1.55479482675256 4.21662402119854
8.44637899404080 3.98060463448898 5.40588250814884
5.81317562302348 1.63533533900828 6.77132790378563
7.94583012343635 3.49986722062121 8.11353446661261
5.89727181190020 1.55774413789173 9.60280159586211
8.75829741596736 8.33594049879294 8.300152568439036E-002
6.19726887905187 6.01141664616903 1.46177837670159
8.46655352272321 8.03447637487236 2.77401256573029
6.21612609605886 5.92134422906342 4.20349755633625
8.81830978360522 8.47082914091524 5.42428423932906
6.23794178951735 5.97104994664576 6.82231615905360
8.53725091450753 8.00809706586856 8.13632412320801
6.30055180038408 6.15349110500486 9.54766256072343
0.537757951436262 0.612880648885217 5.51481239294834
2.99117585559088 4.46842765386924 1.31079434386865
4.57509719592219 2.80596243875539 1.33414829619200
2.24078249167169 2.12701423794617 0.129112967124906
0.726708321961195 0.981667747728067 2.76163839919072
2.78224108890886 4.44658429733554 4.28001474003465
4.65049836516677 2.73948199119014 4.18848183314650
2.42739895297039 2.33206276478269 2.65816173647329
0.469012896540083 0.542985989570282 1.530195391114720E-002
2.94918828211774 4.54182391308408 6.72503408977606
4.45312584796781 2.71443240437553 6.59790675396903
2.26549002716775 2.10849781124664 5.42861719421342
0.757590793658394 0.929288870615885 8.15740681233968
3.03155462865713 4.43108825069008 9.50700292540029
4.57605402501463 2.61497569662894 9.62261118219494
2.39689388992671 2.45701181260458 8.18636999909898
0.765104332219633 5.03762948479595 5.44199344032542
3.31522075331745 8.89645875520524 1.30144219258162
4.86454206310305 7.35351441283203 1.43012596438700
2.72601106425022 6.56519330084379 7.087565251303309E-002
0.882615777808249 5.33390308789415 2.81518941178177
2.60569636673662 0.164598155197710 4.08049904942034
4.97152353558716 7.38027516345075 4.12931815495962
2.69674106341654 6.74055374392701 2.79747502156643
0.845182225026340 4.90769213651813 9.092616607434525E-002
3.37259492507158 8.95592129928219 6.74576667151125
4.99883298826508 7.34410387380043 6.83325334223546
2.69061535900737 6.63469308508757 5.50004019256423
0.987667695190772 5.07100514957862 8.17720139539438
2.77373972198270 0.128653642765243 9.36635941026719
5.16688528222194 7.44887055707119 9.51077023220268
2.70892079432015 6.68030629593030 8.12357657310593
4.90997258990495 0.567894438178043 5.37791595011621
7.38651992516463 4.62461107781245 1.53041635487773
8.93013697405390 2.91487580959311 1.46528213324547
6.60154664990998 2.33565804846353 0.181925974030381
4.96885353136541 0.624608309204238 2.79286085684088
7.44420260516227 4.63605026392748 4.00613455106577
9.02520215123153 2.99898173990499 4.02878255376973
6.67760241605201 2.24263163153250 2.79398695111478
4.92652561251730 0.515623017122156 0.169402122574733
7.53343444812643 4.62729483874978 6.73444717197721
9.07369270939840 2.98371788540944 6.88323486543882
6.69038141944916 2.31026805072813 5.46843534304550
5.08500280830477 0.722954359470406 8.17889883862861
7.51576321674194 4.65589743627353 9.46003961469125
9.11383508993410 3.01559220037818 9.50982434727899
6.74457540635815 2.38142200044202 8.08438632155892
5.20380708215722 5.09310696631428 5.38200025694672
7.73820623455640 8.95793192455899 1.29391579879817
9.43542168812035 7.35938323876114 1.25730226473322
7.02424181144166 6.79691389182048 0.146507950966686
5.51788150611269 5.43685075328852 2.79365479438161
7.00348829091408 0.141713900053661 4.20804589377414
9.36757928989377 7.22373085061861 4.26381075445573
7.30304469644242 6.80966729662337 2.75367373849433
5.31213397618396 5.15544228738924 8.330883227083952E-002
7.68766501098637 9.01726052492474 6.75705762593682
9.34482436773636 7.22053061987314 6.68573781193195
6.99583185306548 6.66238975214380 5.47254017161293
5.68706379533718 5.45879593459336 8.22180479270793
7.75211088609417 9.06432736056083 9.53958881795540
9.31549903225002 7.26637466996489 9.56663005268476
7.38556490858115 6.84513780646416 8.13043763007836
8.52154381379043 6.04062894044826 2.94356423164378
1.34514708168406 4.08647491157750 8.04031270635404
9.53989299732070 8.78816283446297 2.75313343479639
9.45765456658375 8.98545629366708 8.16396961074735
4.42542505823780 4.56117168360611 2.92400805034558
4.85665248501801 4.15194962022828 8.18659926435572
6.08045315171716 8.63812530661801 2.79030375841581
6.05307152303832 8.64685034356739 8.09951070053216
==================================================
Total energy (eV)
--------------------------------------------------
-737.340611094340
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.34690647869233 0.399118599212566 1.90268277086515
-0.825137639248478 0.791773724753243 -0.551606362175161
1.10041518796049 2.60081104388803 1.44824913922271
-0.284028324542399 1.13802629958519 -0.476587166035880
0.177859068438512 1.20886347150377 -3.15255004743213
-0.766415476257784 -0.961524782447105 0.888146121087678
0.671014760588567 1.22760473475548 0.397856724979573
-1.77383129793254 -1.36240594905807 -1.00004064716705
1.47975985802371 -0.456221731451517 -0.546917181816170
0.550652234025476 7.883498906704636E-002 0.487599419096886
2.25271398532037 1.70009741355335 0.852586654865644
0.236009266735272 -1.15136181658045 -2.19324961503527
0.727199135905577 -7.436134740642014E-002 -0.784353371703548
0.483883024001385 0.900818312985099 -1.23754808054205
0.142149543952699 0.969857567646703 0.733873280128036
-0.925529584685177 -0.415232766777193 -0.840413416404352
2.134575756459456E-002 0.322818183724362 1.66265950088324
0.670751950480483 0.231362339442993 0.248755980554525
0.383701454876519 2.12024508487025 0.676179078791881
2.37041918625786 -1.46023273164083 4.564161194170741E-002
-0.441156246063580 -4.470047984256376E-002 -0.751771574465894
1.28449107922963 -2.56971421215139 -1.03071553877863
1.14863449839496 1.94754122174230 0.618890228197343
0.420103630011191 -1.37014222444556 -0.132938615179377
0.520874845886335 0.896274138835178 -1.74041937311748
0.630345943127543 -0.372759208031843 -2.30825547204265
-0.576898984197179 0.388556478824029 -0.276841051648173
-0.943041746632265 -0.222205274987917 -0.287126102655321
0.475998045940960 -0.730213301768472 2.11167506722366
1.88845061085587 0.974016485089409 -1.41572658692863
-0.883021852686981 -0.151451093466318 -0.833723945654950
1.72418645511238 -0.672438081120692 0.195588934317749
-2.17509293992223 -0.661339531545101 -1.08553725457576
-1.28306392268033 0.468795046936781 -0.801646717037620
0.252863807038015 -1.06190537665190 8.251512991722991E-002
0.198144485218422 0.411314345066720 -0.873631124758088
-0.650268525770106 -0.971910321535970 0.585655009441451
0.423323561299793 -0.365312531435103 -7.597397594600475E-002
-2.91067713548227 1.75100530376912 -0.305711373084468
-0.429247371882957 -0.978829542893645 0.803061582282891
-0.508063562419337 0.157714210378843 0.504182383895136
0.329867941592420 -1.19421035188006 1.39585896673497
0.124783668760127 -0.728675841045747 1.41468432932804
0.124797297033683 1.64501664664714 0.721941208085210
2.47644914571096 2.04232931714234 0.287518768910819
-0.546465855097056 1.19643675946137 -0.537582255151689
-0.857195093883743 1.39368739322810 -0.387492610759404
-0.343796549100045 -0.735460486292454 -0.994416671559564
0.829362732833826 -9.061282823153977E-002 0.997717458630544
0.227693757255772 0.346300399205644 1.51601682961733
1.05086727817297 -7.354194591466999E-002 0.336138647665737
-1.33899950499315 -0.102751891446210 -2.701466801220142E-002
-1.89462134929771 0.105186761885200 -0.570039305278808
1.02561185555448 -2.52873929578218 -0.583293967887136
-0.963706971436945 0.552620361241570 -0.635106303694514
-1.71918966219226 -1.74578213816035 3.008066778654435E-002
0.394908112813627 1.16374786328017 0.396602040214207
1.62433965472866 -0.621680267376256 0.511435837518185
-0.563634349125879 0.893036707709506 -0.212389095776708
-0.885846074094579 0.168558550342686 0.380782664093019
1.31791329851231 -1.28307041522439 -0.621141628395439
-0.324716893451928 -0.681832356320837 0.754470203386374
-2.49775186028760 0.801799119756471 -1.16760899896925
-0.272816487479588 0.228586275284051 0.903937077187209
-1.15231928016148 0.129584737580136 1.52262433046471
1.31445908536713 -1.55698724473558 -1.86385875553355
-7.432584959945306E-002 0.563569103841489 -1.83810164106289
0.643087968257260 -1.06189329733280 -1.39893061831864
2.583500220817890E-002 1.80880058576818 -0.422086840226257
0.746248198524974 -1.68660590457183 1.61519828158254
-0.509804904518306 -5.052400693675413E-002 1.80908306267467
-0.399880178786158 -0.301211125335335 -0.287285113935247
-1.71770359121017 0.506195253369789 1.865589020890767E-002
-0.987624786807406 -1.16138889135877 1.23726644367811
-0.402917631797117 0.603693951454305 -1.69240643997953
-0.266904742015841 -0.356664159881944 0.271288764288041
-0.629909436801133 0.199359667287134 -0.762044688000901
0.572668915512396 -1.39054570468110 0.288126856665153
-1.56613055539969 0.178775031755137 -0.602891282176619
-0.990504338921865 -0.257094956618366 1.04516756389464
2.573377547042899E-002 -0.646793127903547 1.64055288637238
0.264261596525151 0.721533968953691 2.06109180375663
0.266157143917040 -1.87483133289686 0.700019781175887
-0.233992826958654 -1.16643945598277 0.563372983830791
0.570336511851085 1.27456149527498 0.660397742585861
-0.236621192460929 -0.402032185213194 -0.769346081114527
-0.912762110776394 2.26499939660789 0.513659969870530
1.23844746444257 0.472081750633241 0.646614582541931
-0.871358978175960 -0.969316146101568 -7.062207694805096E-002
1.50093679511935 7.086039988041534E-002 -1.62048386223324
0.284404917659616 0.920582705795883 0.465979107828221
-0.267167563784376 0.112341030599448 -8.698353524374743E-002
-1.83702157458235 -0.329750522297893 -0.331066951697427
0.982934834872984 0.250018779925150 0.746901158978306
1.79972756949161 -0.922384468348807 0.411854080071335
-2.20694540100202 -0.109857751434864 0.325119345910811
1.62045407419035 -1.63823754084391 -0.660510798014299
-0.595550296446536 1.69817566206631 0.661518461466036
1.15167746553690 0.773110452503433 0.158774764338861
-0.115151148378992 -0.468088062519578 -0.262896772377015
-1.32677323761614 -1.85720625783032 -2.126316239623917E-002
7.444134729248098E-003 -0.170853565503254 -0.338295101735344
0.254906805517640 -0.957655382499997 0.142844262852525
0.515184260041514 1.42247058675041 8.240912361808399E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.46067723674783 -19.3790319618663 -28.2222524795440
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.6141159736432 -13.0752166286962 -9.83798845142247
**************************************************
Configuration num. 374
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.186383743707600
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.86426660736963 0.128119733593712 1.522247340337346E-002
0.822731226105130 8.93929249702044 -1.975799810528785E-002
6.339063311109855E-002 6.870531076336404E-002 10.7264364914627
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98635074302698 3.82362724010777 -1.049471649690919E-003
1.47481012029893 1.44711675896130 1.40524305701435
3.62188556641546 3.44591412222729 2.60934101569753
1.41128980465369 1.45252229471163 4.13941818090949
3.90586499820063 3.84558645925711 5.45071038080665
1.45971983211235 1.52720038887575 6.77730522778224
3.67212431835586 3.46888499723082 8.06649044589343
1.49697843960921 1.56737133723851 9.51299734684624
4.38463343752064 8.39075501086744 5.976388830298830E-002
1.73710010017685 5.85990221068944 1.39651206453820
3.82658510928848 7.87055676408638 2.73651184292185
1.80533028946708 5.93947229201316 4.26560008706764
4.41755172103805 8.44584815669037 5.42959502936926
1.72271475421090 5.89569611393584 6.76096483736534
3.86997530140167 7.88944355706773 8.08247772688253
1.84131597168739 5.91483729884088 9.57366813286693
8.38338110445098 3.91333534025562 5.347468254193749E-002
5.78890222309491 1.45252859259024 1.39302210555802
7.88819272666807 3.42057162530585 2.71898992732769
5.74075677804482 1.56280339192887 4.20296421006381
8.44471882477775 4.00196359778543 5.41420254645027
5.81062590765238 1.64345049643356 6.77350608509383
7.96083966791633 3.51185925692444 8.10796351024302
5.89476301550959 1.56297259667153 9.56969135800935
8.77340474775024 8.35256372284433 6.394844671552256E-002
6.18807383555241 6.05281123656226 1.45636836884665
8.46269941487287 8.06011944188659 2.76713357376618
6.20709256156960 5.92690312954568 4.22423719158397
8.80066142844865 8.48564324227943 5.43943000046974
6.23820007370522 5.99434534783622 6.80386336233165
8.54533912770507 8.01262958180779 8.12807658206943
6.29721351328359 6.18894151852820 9.53497107292746
0.521713843868339 0.598848161426034 5.54028903964503
2.97483893105621 4.46936361414423 1.30371741692694
4.58509983666560 2.80837640620101 1.33501474522384
2.23281960347356 2.12109606643085 0.115246852233340
0.711720178081760 0.958172024295339 2.75753288813632
2.77862485139538 4.48317641888087 4.29105591176409
4.60651778671440 2.72734952178003 4.14564310452106
2.40039416215014 2.32188188697052 2.68010840394458
0.559551425116344 0.644078534082548 10.7121779950353
2.93817834557222 4.53719303681618 6.76971427765589
4.45279439200442 2.70532706561824 6.63267167612254
2.24630270960862 2.11875781085588 5.42068661241085
0.750921480656601 0.960903026918260 8.17711469869808
3.02309347795769 4.45519680338974 9.51108359969930
4.57648605629943 2.64307058740919 9.61828130431235
2.37075180907888 2.47853923619200 8.19965376785857
0.730591620648183 5.05042994908354 5.47063780318286
3.29128914556697 8.89084777066912 1.28640826335918
4.86120953292983 7.34857396703820 1.41074875306311
2.69125400122940 6.61121435847486 7.382429799775327E-002
0.847153326915496 5.31682920324498 2.79071933955492
2.61833311851595 0.148793157644674 4.06860168674153
4.99484580326236 7.40042696744948 4.11981234271934
2.70493277445330 6.76984334593901 2.77681011120298
0.847513065046855 4.91716753115104 9.036586473872439E-002
3.35349336218217 8.97151338354340 6.74737323489320
4.98399233428087 7.38382895642585 6.80457430081676
2.67740924728992 6.64518344021350 5.52425720355124
0.967325307954300 5.08039887405735 8.17543650270599
2.75355155772981 0.118986665904748 9.39100148792852
5.18086013516000 7.49606013099005 9.52268091508046
2.67369718763878 6.68440901040018 8.11970290248152
4.90618694668267 0.574831051763928 5.37433954785324
7.38676111279393 4.62446328770011 1.51281997830564
8.93026546083434 2.93196646255574 1.47231796875605
6.60831549483805 2.33244350062054 0.172448852369674
4.98537391487712 0.561393909526572 2.78810110626571
7.42248393570973 4.66014387057047 4.00763571466871
9.04638205701326 3.02408405132145 4.02669854594183
6.70701361714013 2.21967361003729 2.80683055283279
4.92107076204163 0.539453227398820 0.167164683373315
7.51529321653379 4.62393075296408 6.72295262498038
9.08336636711762 3.03264347011696 6.86984764352889
6.69694439212400 2.29002035912630 5.46817684424562
5.07009618902179 0.708735397676849 8.16895420776483
7.53291350192943 4.65842503344471 9.48639001470022
9.10483060263868 3.02396317073806 9.52077008605477
6.72328135350379 2.39257613674280 8.08649226424610
5.19118398901145 5.10680800374777 5.41329864358312
7.75265016085006 8.95556023252050 1.25286437821582
9.42114708566330 7.38047141269254 1.25945883208872
7.03332753475388 6.80661814957112 0.143803344515808
5.50865145487222 5.45255777750348 2.78912578347301
7.03076663447817 0.145778344216196 4.20288015242750
9.38188677641856 7.23504694779708 4.27928346787902
7.31835316567985 6.86076705164278 2.77315931943887
5.31560222119718 5.16041281128428 7.402339197905224E-002
7.71077450411907 9.04056429011347 6.77192133094330
9.33991585139565 7.22748872207528 6.69889444490540
7.00684203438898 6.66362923686659 5.44999598498079
5.67898252402059 5.46284222805662 8.23395560045327
7.73394554568526 9.09478567372728 9.51189852597375
9.31400989629643 7.27601297490261 9.56300143651411
7.36349337235910 6.88087862922921 8.15802802686988
8.87902489977633 6.02738926500535 2.88509863666152
1.29707191535157 4.21223765869272 8.05985999430064
9.60547951413824 8.75671980430440 2.85433263474275
9.31850828502222 9.06497804567797 8.07485951620091
4.33412348882630 4.46124137093376 3.00167433572072
4.83741507437469 4.11462924277908 8.18320379817905
6.05338972031626 8.50482574407955 2.91060098649223
6.22570255707772 8.71675790591130 8.12104150223035
==================================================
Total energy (eV)
--------------------------------------------------
-738.320775061336
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15830918962077 0.795251017014920 0.927939227600367
-1.30717260961699 -0.170143036521010 0.271910677166746
-1.72912735125569 -1.32965234753264 0.262158532747634
-0.234709996636186 0.614601771987834 -1.07047117171961
-0.431996597777415 1.16777680217741 -2.36664565969549
-1.22032743045601 -0.930119597230463 1.63265659901760
-0.866401967761888 0.846420047554250 1.18204088961657
-1.17327490052136 -1.02913906464761 -0.525761102206174
1.17491453718541 5.334391975179238E-003 -0.295024040833906
1.29565914947639 1.12871816770172 -1.86556977347942
2.03633396112006 2.17991738581780 -2.639384700275777E-003
0.325563420262781 -0.700892501485455 -0.595616211056398
0.387523394378600 -0.371101175192134 -0.561297364237957
0.655953426530173 0.769205197625354 -1.16086374488319
0.566528685845184 0.798986846823625 0.470863108284424
3.636165532319017E-002 0.123589654800150 0.544814807416860
-0.276946635637035 0.662865828904549 1.99136851030288
0.824733192497633 -0.501139481932833 -0.520671541751583
0.245961038394035 1.66171622733410 0.500144889560646
2.26668878541839 -1.83722969665088 3.953840304400391E-002
-0.347035473420028 -0.259267808677997 -1.01312808131645
1.42695662486994 -2.73727530049259 -0.990962779316148
0.499783035223253 1.64415632432718 1.04676130782724
0.235457589529285 -0.852919621120737 0.994336894433149
0.468282894978022 1.07194184753555 -1.55803562036643
1.12433952365091 -0.537060065458846 -1.36828859296209
-0.410571595367529 0.688271797927570 -0.712718910346018
-0.780836722532021 -0.173164193738586 -2.48859897269243
0.906761667040394 -0.718453206814654 1.61082704415740
1.18692503610433 0.571932924587667 0.105665654281919
-1.30138479839612 -1.03789048180720 -0.356856784941332
1.70777097421050 -0.859222091679338 0.786289070447501
-1.91921381798154 -0.363604549208060 -1.34131557373681
-0.992017564042710 0.335743751946344 -4.775960684831474E-002
1.450464522726086E-003 -0.731772024913695 0.623403843005784
0.716939197389418 1.04502768799914 -0.720798753458323
-0.241836342539210 -0.336835652582068 0.255900733779924
0.161704945869798 -0.383692966666586 2.567266881992297E-002
-2.17271928911010 1.45653080861896 0.465591798956934
0.836622928312907 0.313352476525255 0.488517591607661
-1.42207960705753 -0.576760517704174 0.889162150536908
0.578065745285174 -1.22104742210991 0.289689449691770
-0.113940980904376 -0.458235161677581 8.115833669675365E-002
0.372888091959208 1.51190589118805 0.718081822272823
1.66251881060816 0.941178529228966 -0.772390073756411
-0.248923001720153 0.933897007603834 -0.474978501290687
-0.739005723740846 0.953373613186723 -0.344815527345567
0.267265089132998 -0.790718528180939 -1.23901627424672
1.58125265101944 0.191546652503551 0.341394190098283
0.703588832304433 0.428251298863571 1.81074087942935
0.924579589684581 8.572221063349766E-002 0.582775615451733
-1.55055043268705 -0.929028358976059 -0.367827053557596
0.365690065471170 -0.385505827930705 -3.461793377782143E-002
0.611516791978217 -2.00365939197458 -0.103496763260354
-1.14954572375772 0.415237764380681 -0.375143052700719
-2.54306388731643 -2.72252483885874 0.535105658938990
0.126918787040493 0.918572490224523 0.475059719840452
1.67394434931914 -0.389221280108249 0.410038395791216
-0.433939672018081 0.431787538808721 0.244892694415741
-0.810852247604124 4.763768929067821E-003 -7.607161916237529E-002
-0.312985476596004 2.78698612744889 -4.423225291109308E-002
-0.331001124650833 -0.590178094011741 0.202746342341757
-2.47125529501820 0.213532297260072 -1.48054783395868
0.161890827901662 0.609711696940500 0.859371538538002
-0.751533635048350 0.461589545753150 1.47963174114443
1.20857325363750 -1.31419542981158 -1.43634597137189
0.131779031544055 0.465401662259511 -1.75812712835674
0.486904748973449 -1.05460746502128 -1.28435171148801
0.723828695559885 0.224241185393680 9.843504516155345E-002
1.20648998601260 -2.32031009650159 1.66820377206481
-1.00510396609940 0.229597621048254 1.82395481353806
-0.695182451483957 1.233201246786848E-002 -0.412382894115601
-1.78634678701401 0.367688192279815 6.349391034169882E-002
-1.27465737117146 -0.754619079318833 1.52892204710818
-0.370834217348074 5.546300825211502E-003 -1.39969411668382
-0.690610500738992 -2.229448815851904E-002 9.695208240721410E-002
-0.584732139454213 1.17601148482904 -0.691026057353806
0.232653157472335 -1.09581186130755 -0.534270765824501
-1.27927038767574 0.110394060049776 -0.939601798226238
-0.352022979509908 0.130445803798719 0.863755417197260
8.644494340847181E-002 -0.713280160915616 1.25341337008599
0.289148731943691 1.29909002432370 2.61142830389755
0.731781098620325 -2.19571210606512 0.759686882537711
-0.372436066196727 -1.14084228549121 0.312647625569033
0.399769373960298 1.00147525138541 0.831066025165714
-0.650286075607869 -0.130275931422865 -0.270319877155139
-0.554972389637700 1.49530915918353 0.635846646433680
-0.767422218077855 0.459400825126786 3.579929532815709E-002
-1.00430492664727 -0.871177224020177 4.179535364454845E-002
0.651657994995739 1.235299230436125E-002 -2.24955062244411
-3.124158184595260E-002 1.20926269980243 0.690001908466298
-0.242327156191097 0.404420989283546 0.905593095328296
-1.46707768050631 0.116463201894375 -1.48603330319131
1.50267850010666 -0.243526044228769 0.902544970060633
1.59106341089132 -0.298830280861333 -0.222389366806753
-2.04748580767392 -0.230445607885650 -0.224403816434964
-1.107836167431895E-002 -1.25924514455739 -0.242661159806775
0.994112815878843 -2.74211016141945 0.134377422035528
0.412090504648272 0.172343817060214 -0.197931907646439
1.41422702534910 0.713678072522436 5.623748834947835E-002
1.10444881936339 1.47222468080991 0.426254030836077
0.951868526133612 0.624281155517426 -0.277651740318731
-9.771357997465589E-003 1.60167232195860 -0.291359163854670
8.667971902306544E-002 0.262539915778862 -6.612911456183568E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.374698715078470E-003 -19.8791499263821 -39.0321114584709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.1840555271586 -5.75352880369230 -8.11705272299852
**************************************************
Configuration num. 375
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.195249951011713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.87626158933719 0.146144392134676 1.713867646200408E-002
0.824124944920729 8.95477228315655 -2.561331163010518E-002
6.339215954796333E-002 6.870696517686369E-002 10.7266947824323
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.99070972062385 3.86040771315885 1.163384877953214E-002
1.50559539857878 1.47754508850819 1.41466299769734
3.62620021424780 3.47418830748057 2.61165410917877
1.37789343411381 1.42797470452320 4.11882712521888
3.91391480994986 3.87648382195980 5.43357507898098
1.46419192972057 1.53160602136193 6.77122414900453
3.66819927146020 3.49160057599443 8.05214865463328
1.47097474222871 1.55170123871887 9.52052823939446
4.40199884883288 8.41076801742311 6.849791804020007E-002
1.73753580890857 5.85784672179895 1.39413621536352
3.88965394029261 7.89842134603165 2.76799704342621
1.84858860529458 5.99278968863544 4.25654126027877
4.42928064886735 8.49335508217546 5.41673654244708
1.71987582095738 5.90217189652594 6.74584037767433
3.84053475993684 7.93866590390244 8.09158352029407
1.81117920314357 5.90148572926036 9.55550985979610
8.38079373917538 3.92477083933975 5.631514057667029E-002
5.81419085481843 1.45911638144873 1.40860999859379
7.87350851026027 3.49353339595401 2.72745360927053
5.76351367759519 1.56232452834519 4.19270916745921
8.44250112574690 4.04729485483654 5.42124921595535
5.82999074063780 1.62015170075041 6.75483954079180
8.00052875650678 3.55289127256513 8.10027054603559
5.90675904195458 1.55504580559837 9.50929462632745
8.80141355951572 8.38938547104983 2.319653202092162E-002
6.18214908529829 6.09652544909782 1.43873560250271
8.45768803273537 8.09402715624407 2.74829992140036
6.17572372585270 5.91853385368219 4.24585957414067
8.77780023333912 8.49926201200457 5.48281333618932
6.24103246217466 6.04482748071038 6.78135947440889
8.56630374891381 8.01836133244320 8.11164174411484
6.30936769856070 6.22030007922609 9.52364671944788
0.463549461771434 0.596001305697845 5.53671269186471
2.94115933062547 4.48295103416013 1.29531559446036
4.60600355440605 2.80523725220309 1.33218432773161
2.23309114389769 2.11446096306109 0.103997008109085
0.680322319489523 0.900341634140231 2.77245803130628
2.76139445506324 4.50259257450190 4.28830000419783
4.51848059390225 2.72198612517634 4.09692863859061
2.38004276368829 2.33833936019229 2.69188929486082
0.567643255092923 0.681933778771070 10.6759657871944
2.91698897142492 4.52256949703757 6.80852060404607
4.45342710219476 2.69922293366677 6.65529268717160
2.22260794447600 2.15911729606456 5.42701787435827
0.766416937175516 1.01764632233732 8.19755638513615
2.99600996341350 4.49893142078695 9.50770333461962
4.55546335927252 2.69124293483671 9.61884319203154
2.32227203234371 2.49304192435976 8.17149135203019
0.714793958383708 5.03991624118368 5.51258114428912
3.28227073850203 8.90485853443570 1.28395053053081
4.89020160988241 7.35118705122918 1.38578499320900
2.65536237781171 6.63816419222522 7.383886689971846E-002
0.851491266232361 5.28451545218081 2.73495837499559
2.64949758693753 8.615084448634572E-002 4.04286502700877
4.99441271485131 7.43102161204754 4.09929022779566
2.69150176959700 6.76822140166198 2.74011922500067
0.830618295842954 4.95311970415071 8.820252492380858E-002
3.36025247071268 8.97361518586785 6.73495445987467
4.94322085349292 7.41972266442368 6.76402387956108
2.66831845355913 6.67305903797649 5.56379904764722
0.936304456361600 5.13111959938407 8.15310702332162
3.54300408202462 9.04514815638738 9.40651585656153
5.14210679163502 7.55440550663457 9.51821830084620
2.64485496564260 6.68578744534557 8.11699290951381
4.88885640448136 0.590132175902011 5.41911594010778
7.41197572488955 4.60088317852146 1.49042355126088
8.94059369174680 2.98774906192013 1.46251681137483
6.62233915466361 2.34174996603377 0.127936250335219
5.01081038573103 0.484979904148037 2.76398951396210
7.40929950394224 4.64699818409293 4.02560094008139
9.03850203572552 3.08377676192040 4.03112067902499
6.71460516898566 2.17152919465598 2.81980346539150
4.90114661210646 0.579961622764249 0.185701380476489
7.47703409443482 4.61952443191090 6.71581583427360
9.11920807922169 3.09392916075706 6.83500308134143
6.70826565654237 2.29780061320653 5.46589710162282
5.05168607549358 0.719325788171971 8.14910220817566
7.56415425274467 4.65651749529419 9.51363395269621
9.08939999170928 3.02304617874467 9.53514206649969
6.70766412364005 2.40716148014785 8.11826822124945
5.19988260065163 5.12040537496447 5.44252248096138
7.78052490533662 8.98167205999337 1.24088266150175
9.41314277082579 7.38180785945379 1.27020586550398
7.01862829644660 6.81908892895151 0.153557848916289
5.50281655419938 5.49153656623834 2.80456343572763
7.86909573883464 9.09192178778228 4.18054294298093
9.40721101689216 7.26962320724401 4.31301489660539
7.34893849840612 6.94429882160194 2.78563481266853
5.28748644033907 5.16786824496217 7.727332395478392E-002
7.72509518860493 9.09467496601216 6.77064178078856
9.32187686751703 7.23687282183302 6.72899576205116
7.01081289320524 6.66368948352680 5.43756675910564
5.63393667482834 5.48864314224739 8.26081426467602
7.74289326583845 9.12073178320707 9.49457506489263
9.32139417353510 7.28376177593640 9.55418812022152
7.28564291534870 6.92810454655082 8.17340949956787
8.79330065433799 6.08292982086450 2.72640583739663
1.36156024194909 4.14554048763587 8.14931191917618
0.823347678990635 8.57397881313947 2.96455804124516
9.30468986126482 9.12801293140276 8.00264159933893
4.30450867055355 4.58804382707254 3.04826697654138
4.88678572421243 4.19429267837776 8.06577914359272
6.19101510073861 8.51056161019191 2.94546858844702
6.54714853844863 8.89706666210957 8.07792561075382
==================================================
Total energy (eV)
--------------------------------------------------
-738.279387937288
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.844497957108215 0.708739168619956 3.053466291811976E-002
-2.09799280340060 -0.707911448043287 0.922211991184068
-0.731349775929240 -0.123340295256175 0.573070347579286
0.334274112063233 1.47282241750718 0.377434782296561
-1.09893414669782 0.358267351534714 -1.02309134325960
-1.31565892734058 -0.497068351086292 1.73537335320730
0.453017052054885 1.12815054077050 1.90565288870307
5.121469054259764E-002 3.554703474669876E-002 0.236921756654974
0.637826607124373 0.343107766834864 -0.332199934248314
1.26843175252588 1.46793779927526 -2.32818302063811
0.220004280418148 0.383972756750809 -1.49307205527909
-0.933066606708314 -0.796039356411497 -1.12027062220798
4.350646952624738E-002 -1.20785497065872 3.775535721852510E-002
0.517261288189929 -0.102655461056400 -0.323628986514519
0.933636450699389 -0.219808591254050 0.556987607669258
0.803656228706824 0.549748763346136 1.19255084005401
0.440027839076663 0.329796845740283 2.17699602018458
0.756297115776279 -0.389177950656594 -2.08339483757185
1.08597110619425 9.526196463425998E-002 0.329698004208919
1.11483783121346 -1.23265385070631 0.298032380672111
0.262537964283453 -0.831945171743943 -1.08404482226712
0.405540863537874 -1.00399506950533 -0.454709055976772
-0.134995069607904 0.731374335522922 1.33630593906095
-0.610061627149042 1.05710847114296 2.69882085810315
0.969405541192882 0.841922314089353 -7.646840517163844E-002
0.518764762625279 -1.21862963444304 -0.728958692756474
2.93676715797862 2.40058812916369 -0.715549072804553
-0.331109824167134 0.118414491163106 -2.69378064099336
1.80140969922212 -0.902525750518393 -0.164316258806889
-0.118704143639770 -0.127014707340862 2.51517038212528
-0.619324729561571 -1.16324142049780 0.578255879282251
0.473595082188060 -0.536148367187581 0.992831592943403
-0.922311172253822 -8.728037066748456E-002 -0.934074939468678
-0.145922876543272 -0.407555331303391 5.624035193585879E-002
-0.537504001021245 2.350860514448386E-002 1.42622685029942
0.927461234959928 1.39832758372074 -0.658180234431340
0.672920784360079 1.12363600562959 -1.27739497434231
0.199279386998057 -8.906241259707981E-002 0.573917539956027
-0.145866601189301 0.331548556943460 1.00164114865748
0.774686700605389 0.117010730605746 0.265872194505677
-2.41419715896528 -1.78875754096528 1.77060496173772
0.629754760012645 -0.630521239704003 -1.19712419665613
-2.493947983378178E-002 -0.491004156363709 -1.26701064922967
-5.587016375776089E-002 7.849810073092980E-002 -0.491680361442724
-4.842766291019053E-002 -0.942529388125887 -2.46567065528336
0.235332402519838 0.310760729399680 -0.395377831801373
-0.335660157832734 0.519489459262175 -0.779096625752637
1.55059982619273 0.132912344663725 -0.815469157991805
2.07552751843202 1.06177429988576 -0.198403425255543
1.20732658526274 0.254705743305176 2.02641050530471
0.348953158732939 0.409459983918418 1.18117308712576
-1.54325157879566 -1.22001740830449 -0.572903504120512
-1.80982497854400 1.26986443121226 0.787411480830140
-0.638125296917365 7.974484854887838E-002 0.824166669718476
-0.370448306031530 -0.361038101353043 0.310098473825109
-0.667715558131786 -1.14656079742977 1.28251843807657
-0.296114953266637 0.243906555776223 0.147409637695093
0.647006632588547 0.760043358535256 0.364731255775796
0.366035742206423 -0.275324239656197 0.532129220156915
-0.577192829464180 -0.204774001589560 -0.758104737428333
1.25534290254198 -2.51582338947913 0.316446955821839
-0.728674100018019 0.337342727001785 -0.510771761212294
-1.17371620027075 -1.07693085263247 -1.46901211947191
0.686814375614782 1.36156812563025 0.676597085025424
0.210807917119987 1.00869976197917 0.422644998870292
-0.277467256467871 0.273953594638507 -0.896908469317132
0.340632901204781 -0.507934401839777 -0.891216707394018
0.196162532176783 -1.42340482526188 -0.547154125356018
0.484885091531571 1.25537599513659 0.727172963784415
0.335212742714721 -1.20916515028143 1.30078308656394
-0.848916207810677 -0.455271143169369 1.41598161513575
-0.189153678104990 1.25070315076826 -0.628943707130942
-1.29401836028999 4.258948324608877E-002 -0.332066999945836
-1.27362279127596 -0.343023330533453 1.76714867666960
-1.14144951798184 -0.495965648329197 -0.589111350493921
-1.21144557515214 -0.191152625219681 -0.246531293609409
0.905939124196726 -4.975270234308301E-003 -0.591902315973061
-0.749383608181265 1.630733684601285E-002 -1.53026667151142
-0.851731034935516 0.400491525593486 -1.20919239219493
0.570550827690277 0.438386425306606 -9.486302884782936E-002
-0.255320240828796 -0.774575918793474 0.697978622071657
0.414765753516590 1.35148336578392 2.19799013413661
0.266918330757526 -0.983220670220188 -0.172064126953586
-5.352286474478960E-002 -0.956880465383959 -0.221885243435128
1.39440318338689 1.13305008311826 -9.774562302393699E-002
-1.30086754064461 0.261788517081362 0.348734372386515
-0.429850145499716 0.630573856247364 1.09572027331865
-2.15236551813352 -1.76680356441825 -0.276981771290340
-0.488550907942468 -0.564780549740012 0.217660921811421
7.225579615894447E-002 -0.339316661742253 -2.18524333852819
-0.427634639950601 1.44059985770513 0.361332634728334
-2.700827516987493E-002 0.831584134173270 0.792618974827460
-0.358294441900047 0.982579969889598 -2.55070908671745
1.48613223532137 -0.657667828614331 0.705266257895107
0.800329695323290 0.535438531948293 -0.635664828722820
-0.294806647010877 0.613711963449398 -0.840034931436064
1.88732909443610 -2.39062322112384 0.233017224203256
-0.855246272526734 1.67675433704123 4.205746083388034E-002
-1.23413787131291 -0.824226696245009 -0.867848216820950
1.22803504201176 0.186719620713406 0.339130797288666
-0.170177604290009 -0.486198451356805 -0.505086303617134
-0.892795548351982 -0.683155577752302 6.592069492225017E-002
-0.138789758324752 0.928257608500368 -0.476217608829788
-1.69593185699027 0.267192539586987 3.937750768927566E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.8889827626881 -36.5065972492962 -44.9077275502392
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
31.4026445447641 -3.42995516929493 -10.3889017656924
**************************************************
Configuration num. 376
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.202812384034060
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.91473460900307 0.195837068585559 2.425729948838927E-002
0.827303580499257 8.98977548327649 -3.375383847259564E-002
6.338064676863012E-002 6.869448716484416E-002 10.7247466855242
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.01912812678779 3.96810512800149 4.466943492876928E-002
1.46100460803704 1.48176695564300 1.46539005687470
3.54243017006825 3.56578658348067 2.66443442606794
1.35311557826279 1.44445414780645 4.10528832995680
3.87957747883163 3.94017100049942 5.39854131583057
1.43981617552735 1.51340630914938 6.72971254689103
3.68327637777189 3.54642278571286 8.13402894562744
1.40727258085342 1.53537999587193 9.53334292146797
4.42632859315508 8.50499555293147 5.219818073571406E-002
1.78108812601114 5.94336515043769 1.33958189351682
4.01568440534219 7.97152191152366 2.74721460794046
1.85546994557213 6.05041940716723 4.23067531522777
4.47131078093199 8.54025950396779 5.43527602800660
1.77981165265599 5.89012098317640 6.71245000862065
3.83060472000207 8.01098303604851 8.13881608690091
1.78679408346159 5.93894007930544 9.56729591099596
8.43823531286816 3.99747390327639 0.152938460172706
5.88972193029864 1.44885323959592 1.38661738077822
7.92662663216598 3.58239781102977 2.77158868778734
5.84878781250488 1.55205926750434 4.17023895173382
8.47550588895832 4.05892125135669 5.40619893325489
5.87257974775439 1.63285282647907 6.70788571192159
8.03644309585182 3.66219843155256 8.12644675377769
5.89283248921287 1.59044785068539 9.52298561304574
8.94102614859741 8.56024388728348 10.6776244094882
6.24048835496854 6.15577579011609 1.40284464513669
8.50503269108945 8.18428405621362 2.73740184295510
6.16394369868925 5.98585573842105 4.17044400756980
8.85628096076704 8.53485375226478 5.53849294251544
6.24400869171322 6.15259358551870 6.85492176408710
8.56770135757270 8.06228415392436 8.14466071557776
6.33659105742621 6.23384813751910 9.51129095382677
0.367876063670290 0.591821471993624 5.43155556220320
2.89866084720805 4.52323484100941 1.22042627913414
4.57394575445370 2.87890652499398 1.36655316036876
2.16687689078107 2.16030643507204 1.944450319629745E-002
0.712388472907043 0.799620403651830 2.71040684122988
2.75436506241938 4.55482308136630 4.23553456957367
4.33607554974095 2.71524052744612 4.00468267846748
2.36207840312913 2.38423748111059 2.65932645415845
0.297902630198510 0.535715693833368 7.825461110477876E-002
2.88257261443311 4.50190226389638 6.74783450387739
4.47633021119246 2.74358045644523 6.63756531462055
2.13362340900504 2.20486622515790 5.39585010586108
0.780893905586854 1.00558182248054 8.12084449020013
2.93613741172576 4.60110093180085 9.45077327344306
4.44009385518440 2.83102450806882 9.57049489725176
2.42439715272663 2.46803701526861 8.02354173605201
0.816031460663263 5.09689116527830 5.47962561503777
3.38962038515433 8.96966380444208 1.37926146761288
4.94570977631596 7.40646401177924 1.39195126411617
2.54491808365784 6.61489671593325 2.404505834299294E-002
0.830806035684449 5.20348595219714 2.62559506964333
3.47716180252459 9.06815341726645 4.03245964583425
5.00627104820496 7.48746077490465 4.12569573379924
2.70881837946140 6.74481689157924 2.74755482659301
0.775974289173614 5.00816795046483 6.878943638416143E-002
3.37296926518170 9.08190861336399 6.72487258896984
4.87810024563156 7.42901303786183 6.72439500121064
2.67128096071958 6.72544071749800 5.56274733210858
0.943698014122788 5.15911250668709 8.09716379462446
3.45973279397648 9.09459568166615 9.46632023625611
5.04917923858263 7.57666765460098 9.46842211008596
2.58386856151261 6.82674159502212 8.02209791717800
4.92710952520502 0.695931212026801 5.47213177269330
7.44153599722751 4.68250110706748 1.46639118522400
9.01713272584740 3.08208147989321 1.39749083854416
6.64227786244108 2.31250162708834 5.604039696386356E-002
4.98677698766815 0.464667018223761 2.78640566063807
7.44159442825221 4.62106502777432 4.12330775966578
9.06689804644403 3.12072320709640 4.08685589966875
6.75452271599851 2.17046572784183 2.79025374759144
4.81393306650836 0.718371296632847 0.168893036907858
7.31778122344542 4.62798482706930 6.78579047044172
9.06924248345867 3.16564602838675 6.77260428750648
6.68341956993897 2.36982467314778 5.36679244973009
5.05416164464841 0.787008510512277 8.04712453133292
7.54809175058438 4.70866881714381 9.45569851130047
9.04921619159532 3.09984104224003 9.50288115599323
6.75383682206138 2.35417344389007 8.16140651038111
5.23652730896741 5.11690043097471 5.47541476488621
7.84771979858627 9.09544023672610 1.31396609932048
9.46537156395386 7.38792420153148 1.29924056319039
6.95679751938099 6.87892028120039 0.115505094974328
5.62561726453022 5.58457764487018 2.75855925444469
7.86384002474935 9.08549310829404 4.21654844689444
9.50119607951829 7.53470751082234 4.34368595203397
7.33406082483596 6.95130634600286 2.71970553533112
5.20425822046036 5.19194187874902 4.593930745631773E-002
7.77752179423830 9.14570376945617 6.63949393047199
9.28482576186008 7.33442700857874 6.77036085774893
6.98569538407315 6.72516514839286 5.49359804810796
5.57969836069956 5.64151364113327 8.21050525794656
7.81431923557690 9.14514002096290 9.49857435719914
9.35039142031717 7.30148057805829 9.52362808884759
7.16383750356061 7.10722784655987 8.15186215926030
8.98130783468533 6.05719451843734 2.74345058242427
1.31741902336656 4.27764004836755 8.07038050726963
0.902903044376541 8.31698047832734 2.78927268377702
9.50731063498800 8.99791066389315 8.08694351612195
4.33530637486755 4.61599994057543 2.79932361631994
4.79721007886133 4.34855124252014 8.09592203889519
6.39774988232176 8.60450761191783 2.72359313723925
5.98190292353837 8.78524864372272 8.09945475651643
==================================================
Total energy (eV)
--------------------------------------------------
-738.747864869703
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.332099400823726 -0.314920802722743 -0.273000740490476
0.519126270599218 0.773076099085925 -1.92971777219079
6.287730784468649E-003 -1.44102072128596 -0.186478402563966
0.139851654616776 -0.106047094476660 -0.244055455989523
0.677795247225069 -0.737109425284541 0.538221644814766
0.247518699392508 0.537937951049184 1.04562207630542
-0.329620674454672 0.254266026344497 -0.855668012497590
-0.893569032683698 -6.936617836348821E-002 -1.91932929455702
0.112536503907484 8.400281389428640E-002 0.631116414303563
-0.316060032066577 -0.294435274856352 -0.116524312939918
-1.88400237864738 0.109844397273801 0.331654322706006
-0.592441198160832 0.198342755830631 -0.259328716061632
-0.231481936482891 7.220624684498908E-002 -0.210528569844453
7.400143336897314E-003 1.14155941532050 0.116604911261995
-0.679616729130132 -0.957551842129320 -1.46933199362194
-0.425764072491740 -1.03355258569500 -1.74255555384589
0.161838238007804 1.99162221161771 -2.49861889724506
-1.00973374049352 1.55129337039367 -1.11471429919092
0.751936132354469 -0.430945287864385 -0.194995876539416
-1.19665108077467 -0.980238900311086 0.261124476365591
0.146473199350711 1.57737632040212 1.57681736097516
6.358497571422479E-002 -0.275704255630186 -0.207953394494025
-1.88666324962127 -0.472552238970236 0.183401133088041
-0.341380959529005 0.557855032210698 -0.145757675846749
0.501008272605639 -0.474092884766800 2.29779544137201
0.379196922753094 -0.798950712243308 -3.495034145025944E-002
0.192856275881299 3.544151331938994E-002 0.427351857045211
1.02646366426714 1.07784227531126 3.45429702240759
0.905801344007585 -0.167907814986053 -1.03442345763760
0.231354852201578 -0.522740924651104 -1.29742144820440
-1.61842006857621 -0.140291467918006 -0.847685914225217
-0.621499648587676 -1.21600894208978 -0.663771344099095
0.754477532999284 0.799522742885674 0.550638546923467
-0.662926908837914 -0.193453572175066 0.892269636980924
0.323136152096238 -0.512744192993711 0.107935372474398
-0.549384305478505 -0.583738340385474 2.30551038176540
-0.356245935873546 1.96429646091973 1.53196149893911
0.712101879973791 -0.464876381851681 -0.462071197729015
2.07235922103818 0.155027975678459 1.96243269862964
-1.05323119180405 -0.507844874198082 0.140986741626426
1.37788076757468 0.638315111663148 -1.03329057165429
0.632597239937676 0.355997333459783 -0.671901138633812
0.550430364645804 0.370983262018685 -0.746845768571791
0.110970243519569 -0.211577151092163 -0.688834165955020
-0.661832847958048 -0.160926673692207 0.406585044082218
0.629958511895184 -0.161220864044045 0.363679568796875
1.56642075435988 -1.23139774124081 0.564018387082646
-0.872098769892068 -0.653020959431516 0.977734435712892
-1.45302106080969 -0.658348998718042 -0.799191612499182
0.387952472849498 0.621285278348053 -0.246222705161948
0.291354181183645 0.260952247212452 -0.132418051153440
1.38177081791924 1.55980112411602 0.161274822461548
0.119168831426765 1.30765575882360 2.10371733464356
-0.356180775559594 0.273277047323954 0.655501975510122
0.184809187367210 -1.05132403589294 -0.301466393215964
0.412177349565583 0.268496927784093 0.512973489689384
-0.562306654323472 -0.573041777791453 -0.143163794868644
1.07934860992383 -0.125162257180283 0.305213602414085
0.605260643502506 0.778800877363124 1.27912551078204
-0.598676672350895 -0.382804696978942 -1.55345815259507
-0.481263916937831 0.607946372649869 0.469535851634655
-0.524648729599291 0.156547701628982 -0.509355626898412
-0.760059725600388 0.150724961696442 -0.337854868737581
0.979101449525644 0.534425618367392 2.22379289029576
-0.919268285467026 -0.682018996153473 -0.814066447336520
-0.198765877483165 -0.774474555799022 -0.389096065643022
-0.333734715246546 -1.63288477309945 2.11997846526441
-0.255869466905916 -0.763610629835303 0.959756576138878
1.82448697365965 0.881588275983723 -0.512831498705985
-0.404301444492258 0.230864480299074 -0.821754919203652
-0.443008235254138 -1.09833397096238 -0.851416596079566
0.325357151422164 2.01283585707752 -0.571495876349023
0.196790995332509 -1.04384853092748 -0.851594183466345
1.82509279438317 -0.452717259179059 0.425254370297463
-0.564764645457457 -0.627717228334413 0.537582955714055
-0.415498236688474 -9.798962201630788E-002 0.750291778770127
-0.456866173563685 -0.242942441927085 1.86543486636738
-0.620396717731575 0.801347316135334 0.685507025162878
0.215036746874006 -0.407917175513509 -0.420323464237084
0.494921110299541 1.19251101095917 -0.777145724189021
-0.975796466407022 -0.213987965499465 -1.31086541222891
2.557112084399566E-003 4.254155857901627E-002 0.308858198748675
-1.18105887169477 2.054766642272948E-002 -2.38918316743366
0.812852410328081 -0.479706017164500 -0.588400697068940
-1.45890826675002 -1.46001940698110 -0.389123904569211
-1.00277847831745 0.747401148246324 -1.81674435834700
0.474547678177851 -3.36978857028980 0.339447971184649
0.358080102430595 1.17874481864404 0.341248788844673
1.38065977101875 0.724938287744664 0.307126272759990
1.220957141879831E-002 0.634855328447212 1.28882910511106
0.778961671545340 -0.559180668803518 -0.785940126825279
-0.123356160407122 9.479261389486539E-002 -1.32416561813528
-0.917670357880795 6.699938365544059E-003 0.478118290611733
-0.155214776566856 -3.989933928088183E-002 0.724886820464873
-9.799391425007192E-002 0.697621782934008 0.253493170643062
0.972777321476849 0.365401037021930 -8.028094104006352E-002
8.230057970479156E-002 -1.11420365638837 -0.324882516393203
0.688921538839852 -1.71756775304301 0.161889990450695
0.121667358730140 1.09392851218667 -0.244767319953001
0.869219323167628 1.03709264148540 0.201356133262578
0.784692869271274 1.23356020664355 0.379910738323314
-0.239691882687502 -0.504370766093497 -0.374543008066102
-1.11720797835636 0.842506840919142 0.312674448081896
0.694286304819399 0.571018568392425 -0.318103932140132
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.0139398442674 -47.9167236561406 -36.9223868333850
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.8788369496867 -0.294182618242291 -16.7024898568778
**************************************************
Configuration num. 377
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.206396437788825
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95329309625036 0.253917925826922 3.697390884747268E-002
0.830148993662772 9.02121864306401 -4.293396868635200E-002
6.327830220965482E-002 6.858356202678818E-002 10.7074287892008
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.04746880296678 4.04770121085642 0.137844673070866
1.45191753666871 1.50226476448893 1.46595195469402
3.55911138457101 3.55670480062969 2.71916815027797
1.42248879228840 1.48631425846277 4.07566466548657
3.90137282286407 3.91795776666700 5.38051933847212
1.46051872373750 1.55541824593252 6.72759730180682
3.65628188357188 3.61957341952224 8.18001468755595
1.28452319693122 1.49630889770498 9.47644531144990
4.51102830276418 8.57366129365296 6.942606424541983E-002
1.80336732703770 5.97949709069973 1.35584434177393
3.91275802986533 7.93668886717445 2.72084141958142
1.82745624894301 6.02200899056714 4.23290891060567
4.48451119869245 8.59551526085538 5.44474035407956
1.80145748982835 6.00427767378321 6.63528608592479
3.81987647741013 8.00570294838416 8.13156309104024
1.76253909296746 5.96904568379342 9.51896996293940
8.43726795421784 4.11027197264990 9.627081588842709E-002
5.87019400421457 1.51830013207689 1.42198142165749
7.95678480323552 3.52977333493001 2.84575264855727
5.81393270054281 1.56837940709044 4.14598621720571
8.53733259912403 4.22082943151057 5.46939617196594
5.92879165322304 1.67210069313713 6.67936695363822
7.99483874595678 3.64911360595354 8.15149874241916
5.86807382669263 1.67568746187886 9.51811361720647
8.88505221790194 8.56292566076692 6.446425077618165E-003
6.33147622845783 6.12814970782137 1.40558014664405
8.49229177523776 8.22746644675330 2.72279652959840
6.21329588402435 6.05890155693323 4.19106139262024
8.96029479590770 8.66002892502700 5.47184564969441
6.21035227933658 6.13834394146483 6.82126999720904
8.50586694445274 8.18469091897792 8.16555631996499
6.36435051677184 6.18949723082093 9.45832963401406
0.439056194986356 0.693717526485057 5.45579503052538
2.77946637793870 4.59268125041707 1.20295373551891
4.54462233437099 2.93721861448572 1.42799868073056
2.02861976080032 2.12649295089572 0.101727347399633
0.782127958716942 0.843545247809688 2.78529628521043
2.89684068601157 4.62355329431845 4.17150512954928
4.40286208519680 2.73071677225150 4.11765336042835
2.32255528049755 2.39207942395408 2.67122489043806
0.350570469948173 0.526588598885661 5.039690035415384E-002
2.90763085183914 4.62732985953177 6.67108439131725
4.53751154986919 2.79659711765982 6.64351537602946
2.15036800820107 2.33217563500486 5.33401827628230
0.683909214091247 0.957624935256165 8.07615108033796
2.95065450510788 4.52117935112444 9.42139906004268
4.54880240449777 2.87620214287637 9.59959663713341
2.38932590379533 2.48737502104370 7.99031158137048
0.780865341755805 5.06621058511861 5.38315024161500
2.69552259234195 0.114540522268850 1.50667086714076
4.98603487147093 7.45195125122409 1.33119912708858
2.58720534536727 6.74823890586918 1.585150207066718E-002
0.848826406803604 5.34420091141084 2.70520149697815
2.62323181873132 0.117780531033407 4.16945173164551
5.00999925333794 7.52056871605607 4.13032995094473
2.72649264846865 6.76099647365213 2.70247868662355
0.703202612566340 5.01316551083788 3.091720010145454E-002
2.64851546076951 0.142907337812528 6.75660971097484
5.02396193883460 7.62512795518280 6.79132984407324
2.71026334405592 6.80089452935160 5.43585009991438
0.981686260669559 5.11736561827270 8.06836176021516
2.61689209643153 0.182400545980533 9.43813671806573
4.89630360922274 7.60117557811979 9.40158029226762
2.61934425063065 6.88891433826898 8.15329873497507
4.88440344603106 0.741252229715900 5.38385194053551
7.46534105203820 4.71449665561970 1.43343235987405
9.02855694772198 3.10619244452327 1.50207646655684
6.67770685848752 2.28094938924188 0.184153842186859
5.06948440158490 0.683680254252651 2.82304239143878
7.50816905730542 4.62708609740810 4.12016522794712
9.05799294548913 3.20727723000965 4.04921417241064
6.79622362532083 2.30061135387527 2.86138402338297
4.78097940422868 0.853662899058990 0.107921556603778
7.43650649606915 4.69106525605118 6.85784461688907
9.00735139192935 3.19128505368985 6.81883638592305
6.66057436852129 2.39450043818758 5.43071640139487
5.15951567043292 0.901878843794209 8.11538841323138
7.43094467594934 4.81600228857087 9.45854873312603
9.03964523183397 3.14396273025084 9.48769685516793
6.88219164981053 2.44040237948710 8.10646640458929
5.21741764322041 5.12769961511382 5.36696876410971
7.77284607146549 9.12308481397604 1.34634141780151
9.40213211093120 7.42997680576782 1.15340066747336
6.94823794511995 6.93898366708308 5.708818600705468E-002
5.60686922423477 5.53241029417663 2.77576372719751
7.85618014302485 9.22564987247279 4.12711954678525
9.60505458942615 7.50692551479516 4.30684327455967
7.42029177514704 6.96578738848913 2.68293411437773
5.30222691111596 5.24307896570648 2.486464135085946E-002
7.89726392942689 9.23812021707795 6.71235951706714
9.36009556928708 7.40018577281675 6.69037398070482
6.96521028073563 6.84475799747275 5.47402608595281
5.55984363483957 5.69173368603304 8.20730857100265
7.81908974718469 9.24157436590066 9.53347711538362
9.37792255082686 7.38106523840562 9.49137031782020
7.17047168756183 7.24423016707026 8.16849578983499
8.90951592908775 6.15087120815394 2.86049568831830
1.41757550328534 4.14753020303525 8.10199871064932
9.65738289630635 8.77403835015280 2.68974625379217
9.48500464386143 9.05923781070919 8.27182419819571
4.45810626381533 4.52743594343530 2.68903315412414
4.71945807648958 4.43443070379823 7.85462846557721
6.16836881228979 8.66238568571578 2.91461373865754
6.31803616718918 8.98804937630474 8.07490755312634
==================================================
Total energy (eV)
--------------------------------------------------
-738.839410723893
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.238817782950585 -0.391951499683918 -1.28076877208545
-0.906738148899541 0.112911322857420 -0.308060845290331
-1.37894697125620 -1.39363220435984 0.779525732046571
0.491217966433388 1.31091597786198 1.68761867809138
0.702006777396505 -0.600006859108006 1.43045128300471
1.631786205669419E-002 0.547603046856687 0.431897844348841
0.491120442525852 -1.25434160246769 -1.95309676745202
1.61243321318115 -0.462186904327788 1.14133838688025
-1.51840463483971 0.315678431406641 -1.34551625763178
-1.27403371638994 1.15610956617777 -1.62566171079661
-0.140311232506692 1.29509114323633 0.468809727958678
-7.653680648012084E-005 -0.728294322823590 -2.48176614251457
8.648016593091022E-002 0.429738276769532 -0.397839764733411
-0.172262920006322 -0.287664814208086 2.24398200519803
0.893219266012728 1.98196649235463 -9.300233046742895E-002
-0.180262945859810 0.179384307894560 -0.133586061521915
0.750825192405601 0.248095542549452 1.26674304393020
-0.120936856925573 0.391213018406031 -0.788570708781080
0.780896496437437 0.819792922221105 -1.80314877677302
0.233423681193063 0.940320169593963 2.00871766596165
-0.760759731531101 -1.80581584980879 5.303456403985395E-002
-1.14714919885522 -4.518012783485770E-002 1.00231137104649
1.005445174984188E-003 1.01598079150707 -0.420885738169558
1.19857339138669 0.525446728703067 1.34201656408040
0.505514674539608 4.180524783656955E-002 0.383653233257790
-0.164722984006603 -0.226073469746455 -0.327548536045108
-1.82853403617608 0.121165475169862 -0.665736208538089
-0.357958901635255 -0.832125455111093 0.432555084416987
0.779986752559990 9.552168862741137E-002 -0.186692002288890
0.818057914656964 0.868016375571265 -1.41009993626835
0.460310252238729 -0.725595344955645 -0.999867148939370
-8.198659540734518E-002 1.80042934133085 1.67326949871229
-0.622939853763210 -0.922382118089922 -0.243592204758588
1.60685188246411 -1.34979833315100 0.921187388338407
0.675704030333428 -1.46421843020540 -1.31215472827820
0.857946382978995 0.784736799094440 -1.80265136080933
-1.89564330231622 -0.828093207583878 -0.855802456612371
-0.677305295563796 -0.421745209185079 -0.372963849061745
0.596364264410275 1.15349088585187 -0.427274619938855
1.15307656076073 1.24113858549090 0.883325974524529
-0.906912375311794 -0.772781328081906 -8.666198886423870E-002
0.232422384690483 -0.143789236221441 -0.411269193478385
-0.170579506459726 -0.103767564978582 -0.448107641955877
-0.208482187962225 -0.591567087378026 1.24349638100581
0.789459051671846 0.988209597684204 -1.00540039318122
-0.116398554021218 1.73223585143623 2.26410106440526
0.493984943797444 0.771855841101904 -0.546836927957931
-0.490463446862645 0.332379057133119 0.945787786522723
1.19973434560453 1.26327031948679 0.375130388895400
-2.672145048593601E-002 -0.779522065754948 -0.681041904502716
2.546167033441400E-003 0.249560856657532 1.75479600095903
-0.874219329564724 -1.46638488128605 0.102394740895634
-0.487783841810503 0.910600495456959 1.27419714192520
0.435691517024292 -0.988555481725571 -0.977681941175504
-8.665179360028942E-002 -0.363251434095861 -1.51418494105420
-5.258438637216966E-002 0.387579807554557 0.485416909114250
0.667153191780035 -0.117260544714223 -0.353371118923704
-0.872001959264170 0.343390047601405 0.818085838800109
-0.391082092843236 -1.34784822863567 0.268710106054069
-0.827671905094356 -0.756947926323880 0.566848555534385
1.13603500259775 -1.22567924728083 0.269228258607912
-0.356078565187032 0.446214325589519 0.246948555783333
1.67588398055744 -0.328487865787892 1.32680246971522
-0.598803268934563 -1.09884922582325 -1.32540520219145
0.431791876046712 -1.07608025960953 0.922931264489578
-0.221737594350396 -0.443180069548012 9.890248859764708E-002
-0.938183237054177 -0.153794213620702 -0.462666681439291
-0.169745054300772 0.579689290834801 -1.33343858613443
0.134577248427533 -1.84114508082500 -0.524990117763230
-2.05519401566605 2.51803778184407 0.432131623737927
1.70922019168348 -2.06132436053775 1.71037656673317
-1.11635444176131 0.548789321779731 -1.24892849897094
0.253201717646916 -2.25367038204209 0.570062846397371
-0.532540095755571 1.82766440325863 -1.00982161768684
1.23841614891624 -0.495142739767319 -0.821670727855013
0.337485791187790 -0.262913969701226 -1.73295354218311
-0.596474002472420 -0.534080994536895 -0.129964587500215
2.10511764096354 -1.95962109032912 5.775585818543573E-003
-0.855006833267466 0.674722792514228 -0.144859235808149
-1.86535924576935 -0.434625089861503 0.871543980735929
0.607655075328566 0.835131677451833 0.702473312575210
0.290955269635378 0.408788953877352 1.310311469760305E-002
6.226135816942283E-002 -6.670639626653246E-002 1.15163402125490
0.410204058256796 -0.899278140647498 0.218829254379316
1.00826428680904 1.44720770062085 -0.400639155703359
1.09067408820125 -1.39753830025674 0.462135680602130
-1.87575060617561 1.01996575592796 -9.740053796105475E-002
-0.936171676542760 -0.149386088190761 1.17514943613311
-0.926108255705969 -0.692784375030458 1.14773131049324
-0.406065877891019 0.387228181368629 -1.00305956228216
0.508198674277801 0.633982109482393 0.429235074193147
0.128695892799987 -1.02152921977843 -0.300640423252284
-1.14128722479439 -0.526288490690152 -1.47092787969711
-0.360643621173893 0.246228239372391 0.636197754492609
-0.273971073931084 0.200010600108512 0.345443059270082
-0.657844631879482 -1.50449465044082 -0.566779010024296
1.22902374993824 -1.59147530157230 -0.627606993946186
-0.875307648093235 1.71603892835465 -0.361882196017067
2.47980596090435 1.53065190555696 -2.747464593287773E-002
1.30448941829196 0.805973521483400 -0.494850097047068
0.319474151660458 1.38870662118045 0.275431837440957
-0.243692485441361 -0.576965770107574 0.555104529516580
-0.595450808298545 2.62024811925012 -0.456445446151687
-0.436426969531525 -0.410078822004863 3.049171781301298E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.3106229134119 -58.3803972681915 -52.0123529975896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
38.8861149272841 7.88054154944709 -13.6011595081042
**************************************************
Configuration num. 378
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.206396437788825
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97906000942328 0.325149825887875 4.189195985884791E-002
0.831902122844150 9.04091186102425 -5.413196476394366E-002
6.312814348578080E-002 6.842081397898982E-002 10.6820201769780
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.06487058804597 4.06267435032637 0.114363522277441
1.45285799865135 1.56601630707970 1.40405156730534
3.63473627135345 3.48605945199481 2.76271315623153
1.47589300013198 1.57720691108392 4.03739693651991
4.00472453351283 3.91207873673414 5.40117480928606
1.50723181485587 1.67886779713401 6.74952064604433
3.62866994153787 3.58002880734480 8.10420846143113
1.38916496473913 1.41428921819826 9.46819563113194
4.48071878281851 8.57753792001444 0.126635279943808
1.87026714912212 6.03735009866460 1.26381840898453
3.83419527949385 8.00699463262248 2.69299901605379
1.81949579273987 6.01846831295598 4.17484448226644
4.52348135187060 8.65087153135527 5.38032820884593
1.82564811562406 6.07829573092840 6.67350745000249
3.97066303223144 8.05779614608616 8.10228719094044
1.69939622277461 5.95786212539185 9.49702762332555
8.46047084979092 4.21671738273887 0.151974378812201
5.85776924041125 1.63990781885372 1.38991254641600
7.98299901770095 3.61488123520524 2.85671166317217
5.81242394485709 1.66343488441775 4.16609410326312
8.56006502124627 4.23547717029177 5.48609722453694
5.96109303479424 1.68222596272519 6.68381276970812
7.94348829977522 3.67891753968288 8.13830230089788
5.92837328032987 1.72995891730971 9.60798260010307
9.00119630793185 8.57792061400436 3.384357029260416E-002
6.31409543567565 6.13582830341860 1.35200524373746
8.49144323787296 8.32702519875882 2.73257164068300
6.17455446533323 6.12601287657479 4.11002228227153
9.07809691207185 8.72262178515816 5.44117473802890
6.21749318896364 6.18740795140359 6.67374255667556
8.52273692536668 8.32635822908560 8.05913296681547
6.37434479038945 6.23046700655201 9.42727056260406
0.495371712956987 0.673854900791931 5.47078037319604
2.82846052424740 4.52221880252423 1.30800075711638
4.54678553295765 2.84953123731581 1.35051513513767
2.11205970479165 2.30552649411798 10.6602783067512
0.837710554352553 0.847894954342213 2.71217409070976
2.94004904831897 4.62460453444412 4.18103142303517
4.50768574534752 2.79656111794414 4.13844832549482
2.28981961086602 2.54181549802766 2.71074340039262
0.381625747613332 0.553314602287968 2.400912300292392E-002
2.95470386711705 4.63853704841465 6.58406361748608
4.50722762474475 2.80069291189419 6.62474839948164
2.20937802299510 2.40880787948271 5.41659903269624
0.780494756015564 1.05263921182166 8.02502391308689
2.98860598747665 4.58765049972829 9.60802634205744
4.66554504312225 2.96395261058764 9.58709283793301
2.34497070763803 2.57361483045637 8.04806217305525
0.736309495458805 5.12667135050063 5.32291542672518
2.68568970354748 0.164017563947525 1.46248660522630
4.90247311578142 7.52032162498916 1.42416346349789
2.65206461963145 6.80200257962100 10.6289011485404
0.836597794978313 5.45602635464097 2.70678993284434
2.66484612816575 0.144514372112981 4.03018523905852
4.92591924482821 7.49358932982521 4.02931447208002
2.69329659933498 6.71977799868689 2.69898148310866
0.725735707701953 5.04820560542426 -1.407019456823994E-002
2.68507021698179 0.203914697399467 6.79203560126459
5.16168445232260 7.71374039689235 6.78270886739490
2.67741653381115 6.84133762917174 5.43446955341428
1.00040003715755 5.15433485568420 8.05639663974124
3.52194757738793 9.19540045984427 9.34336732520868
5.07110798661341 7.62168821001455 9.45527610096408
2.70986673567073 6.88430811010380 8.08674246026012
4.91370833746869 0.732474791950686 5.44494850598853
7.45519849848446 4.67630889211236 1.39774495445936
9.04527439626050 3.18650039585147 1.54082417689136
6.71942065026608 2.31740109028644 0.148935774086261
5.07053763090461 0.782303681672824 2.77373740722135
7.44534084021434 4.71860215689195 4.08919517800507
9.09213969481363 3.09676943042669 4.16350939040625
6.67347903022072 2.45169161902692 2.75810831839492
4.78440634574781 0.797865801429919 0.225648764295087
7.48761377690021 4.83639024632216 6.78679263481997
9.11478766993736 3.25269775904396 6.80686577741793
6.67060759909178 2.46836340399956 5.29895250600557
5.15894218299026 0.882448594529567 8.15544640726124
7.46308772394611 4.76770002941065 9.50316277563625
8.99632019113122 3.20877942789942 9.49544867985546
6.76925911887164 2.54748030333841 8.03314052769744
5.24986853179269 5.30066261383099 5.32472296989360
7.75435092929451 9.20120504294557 1.35383907879695
9.47529783513263 7.45220382476638 1.15659987965942
6.98745481929445 6.94719856303376 5.357572555046135E-002
5.60356612909388 5.66290449306284 2.71593284698580
7.93644153312698 9.21124744731228 4.12144278808306
9.55883405180987 7.57176984406719 4.32311607033395
7.39918867511341 6.97344928340100 2.74919499155364
5.34375396250158 5.30256964362845 0.197761024612229
7.85410780157817 9.30293016936026 6.62833615092214
9.49909291471968 7.54912377424218 6.66104719933983
6.94433187922010 6.88083096524042 5.33372048340469
5.58546097800249 5.66768747471474 8.06201289114314
7.08933184893125 0.386655140845716 9.55745847323967
9.36080801191921 7.54303233891306 9.46715362511150
7.22901325571113 7.20578102865435 8.06461528427374
8.91154233748326 6.26808963362381 2.89264981923625
1.37492789066102 4.18962891245407 7.85400634520823
9.75517037538803 8.91999763053850 2.69459868860908
9.50390291195948 9.33820109429605 8.07381531386007
4.46174508983061 4.62670822859384 2.70521657579142
4.81310258172097 4.29527679855890 8.12035184353393
6.11311937887342 8.88292651428669 2.77147954303912
6.20396623456572 8.96085541746447 8.15543235100881
==================================================
Total energy (eV)
--------------------------------------------------
-739.137354095594
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.473476219019599 -0.177508634651229 0.615151065463858
-0.458975604228515 0.736977101034144 -0.695724682489501
0.335557375223685 3.39000499517074 -0.852152823684293
-0.442853906495031 -8.076999493912232E-002 1.70024855986033
-1.34406569025271 1.84051248007247 -9.068349041995195E-002
1.181788553041854E-002 -1.06441888600352 -1.06230792353261
1.23858800005689 1.50864016624264 0.274483437879297
-0.456341524800374 0.966339392943875 -7.652985831485572E-002
0.652852417180678 0.623735175895546 -1.55023175173193
-1.60700057904356 -1.71192413167331 2.18468958001139
7.168984087280969E-002 -0.127756226967652 1.08937675878097
-0.217584410107593 -0.697983430257551 -0.838286614213202
-0.830197437394638 -0.650536706406831 0.344260045550658
0.825779006593651 -0.151394967336525 6.067238341390863E-002
-0.559790382682159 0.210237079457038 -0.778548133545273
1.31207987443969 8.960080826011804E-002 -1.05362503162641
1.72220686243368 -1.18704236664042 -1.08977278904136
-7.643759414229988E-002 -0.887681741686369 0.413822957592982
-3.946497086669103E-002 -6.110525288070618E-002 -0.732786684170454
0.699229937886226 -1.61975771979892 -0.947403590419546
7.874424381846395E-002 0.720890619775930 -1.07596318170689
-0.770414651220142 -0.289690744710398 0.249040220388439
1.38702856141755 1.30293015006124 0.426714879549126
-0.758102342622664 -1.38831260249091 -1.88367039477282
-1.62311917887391 2.46872094880790 -2.662196039306765E-002
0.670273608301589 0.457464464581859 0.918695127769597
3.135784050965108E-002 3.787535277653886E-002 2.876661807230404E-003
0.943654419632257 0.584138605969892 1.824993603338258E-003
0.212479147187793 1.22049218368781 -0.424331349045359
1.03503243498090 0.953187876742184 -7.451391929457524E-002
0.733135095513687 0.391286033147354 0.241330369566137
-0.409093249824815 0.682143036606820 -1.19068199530122
-0.216376478494708 -0.598100722753939 -0.543986096795495
0.473548055112790 0.763582419296061 -0.409081015699977
-0.282252739249950 0.278928059455939 0.498851036452443
0.439377058398996 -0.640047545828992 1.42028848460799
-1.04292166183752 0.406533152856310 0.651315530379256
-0.240374407390463 -0.671804100144027 -0.153867833924628
-0.467116116399184 0.345586490451401 -0.176664188078239
0.304942003921073 -1.20838311267158 0.413650237265457
-0.288870561995290 -1.28806498576502 0.529003689468401
0.187858187517707 -0.153367247163576 1.87919917138577
0.758778880984788 -7.253029143841278E-002 -0.191829782607319
-0.190458117160293 -1.41869407985841 -1.24846362630252
-0.572410175869223 -0.955597413936863 1.30496542650540
7.024860257255311E-002 0.357828221770225 -2.27928056403814
-2.397963702642484E-002 -0.950499832606501 0.517171003835832
0.353968326065898 0.263937599757255 0.306383732023533
0.586426727899737 -0.615688427608329 1.06627428662296
-1.14379310133352 3.406528967027089E-002 -0.567432225430751
0.884510460298685 -0.148534561684894 -0.395928258925959
-2.817075834056718E-002 4.941803113945858E-002 0.249000503354599
-0.122890302697667 -1.12671831548605 0.761197536276391
0.229384932817985 0.348925480779747 1.12203159145390
1.479780319979235E-002 1.18495007415812 0.509456834547200
1.20219478435930 2.32808756924830 -0.208430597880406
-0.371363855727687 -0.839592994055623 0.578059246115223
0.495082209082109 -0.562884730047633 -0.493832843562120
-1.72865648058583 -0.820561371928292 -0.210368871686434
-0.392101538037248 -0.794579476351802 -0.415837555544706
1.15224577029832 -0.794898975451025 -0.884901160222422
-0.216664459480339 0.204634010343465 1.02442346749649
-0.505248840139235 -6.975328764493924E-002 -0.268146409400823
-0.165282277132317 -0.270238054396164 -0.400178232773184
0.871834271574421 0.368151150516721 -1.00901026448629
-0.730478547711341 1.19051812043942 1.24881047500255
0.329559037497962 -0.400744176598526 -0.850057084930162
0.211503159756650 1.22909549899366 0.544879726070971
-0.511066952705452 1.28582094205443 0.866392728983540
1.15285243279738 -0.772513317165304 0.255267785086481
-1.41349518313893 1.33721707583805 -0.473406310369617
0.947382736803495 0.474925111406169 0.429416907025370
0.726052012698044 -1.13381540824183 -1.44168476332965
0.539177557149591 -0.908531841189186 -0.164818645701996
-0.970588537584376 0.734932253672572 9.512875421354029E-002
3.278419793135105E-002 -0.591507227367043 2.49024268345259
-0.217799939046718 0.740514587588036 0.160550564613506
-0.586058001546207 1.07142366535039 -1.16119857101286
-4.369913525072894E-002 -0.127413446271480 -0.449749452665293
-0.570013118117531 -0.477439080709246 0.351663276249247
-0.767100634211150 -1.69656062019607 1.54054194778990
1.56641582500451 -0.395613758452840 -0.146698002861032
-0.281035604959005 1.06328479464619 0.549702073935597
0.679429853809410 -0.452690135726567 0.549456780554553
-0.431649784515862 -0.895055554674702 -0.759103251204033
-0.823264327896995 1.25707600264769 0.417252439589136
-0.255737897916556 0.465524308787536 -1.05539371845899
0.637837790792029 1.30173264020428 -0.403876870991336
-1.79375355455520 -1.38250115848105 -1.75599223430375
0.452688031791479 3.625699261567152E-003 -0.873845025998152
-0.836347853339575 0.478384582306298 1.44687148692947
0.985707738989832 0.265726544300340 1.06412308485475
-0.221158324632904 0.360764041775414 1.37300729709756
-0.353506651376792 -1.25000327534322 0.479919909871752
1.11004068672179 -0.812304526323570 -0.849662800179764
0.828265149303633 5.556634091520743E-002 0.408406961588859
0.775059698119434 -1.16868014618144 -0.648052515464868
-0.651754972818650 1.34251415372160 0.850309881320725
-0.510988258399220 -0.302706087111065 -0.304013192895645
-0.502903951458329 -1.24634928139492 -0.166491324502214
-0.302018314345396 -1.16134967781203 0.126297436001158
-0.504118710935111 0.401360294205564 -0.584545184594771
0.235791456133506 -0.835641163266704 -0.116224970984257
0.153367573042824 -7.538897096713926E-002 -0.111448715138487
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.7090924082357 -63.4126196025017 -27.5426815825532
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.0778082044210 2.38028031048539 -13.8386694015224
**************************************************
Configuration num. 379
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.206396437788825
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00139453410585 0.394183273265078 4.346890383739840E-002
0.832699394815756 9.05011965509219 -6.358262857141446E-002
6.297516895874290E-002 6.825501405077693E-002 10.6561350979285
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07170907720506 4.01447565258027 8.572533255194183E-002
1.49725555286908 1.61789115878768 1.42447633436023
3.60929083777170 3.61944695300856 2.69824785823137
1.37257333100855 1.59755890024193 4.10185614617165
4.00005911512564 3.97093516101238 5.39992911768579
1.46838908972381 1.67441704735444 6.79978172545757
3.70242583399544 3.59356274528026 8.15223976751957
1.44332039328365 1.37629741366511 9.47240303039516
4.53534763802378 8.62577558369156 7.033893925883462E-002
1.85605657723319 5.98092140544251 1.24730114914535
3.86804829599514 8.06771518284182 2.67056064608948
1.79747346457666 5.98825546475568 4.15023244994555
4.52907210606568 8.68737436186531 5.35329824639862
1.80747638432353 6.12325736448741 6.62464705212903
3.98201037173211 8.05033561265367 8.11666663391643
1.64868826038310 5.96678701923061 9.42166023846574
8.54249631887540 4.22883657636519 0.205067250705754
5.95739346881076 1.66598093305205 1.40063486155628
7.98889612366539 3.65758734803548 2.78868218643415
5.76273087569395 1.67416094921360 4.14689020668189
8.51274068466919 4.32961842344399 5.42507456574415
5.99992652916520 1.72880276450374 6.67600297025203
8.00119782047289 3.79840181181658 8.05463392026524
5.95683248137848 1.73271163619833 9.55682663861268
9.01099586302411 8.72928612069291 4.707460405995542E-002
6.39369680866792 6.12522469632566 1.38003186921150
8.48257512446797 8.41837638271522 2.72463632581944
6.24710443541829 6.21377687196727 4.02896163249643
9.13088745156715 8.90593393848651 5.36803533340328
6.24907879933033 6.22395827273254 6.61538190897838
8.54925071340884 8.41357686570504 7.98928368714416
6.37898864736670 6.30249365436572 9.39445534647623
0.524187572434403 0.594350941758097 5.45986979387738
2.85911741951519 4.54753431965199 1.23721941659752
4.59715697024785 2.86653366242689 1.37485766582344
2.15301990689423 2.20585625545166 -5.422963038704485E-003
0.791499975665593 0.974934049598390 2.73555012000651
2.86849171535486 4.53388328127238 4.11204956381974
4.55394120290573 2.90280180102127 4.08995232200946
2.27927122957409 2.56903958953842 2.79899017828431
0.462668840229328 0.573696875345064 8.159443240515897E-002
2.97963068636112 4.69260412016048 6.60677375528709
4.54216433508954 2.80559186793753 6.62173198870085
2.18957734231180 2.26848360076684 5.42189493392681
0.679525307175117 1.01666486822845 8.07466804280731
2.97558256308956 4.62581170799202 9.46528006925734
4.65125218280586 2.89779551152714 9.58328656762944
2.28924718599670 2.60663447290969 8.07827086509935
0.804465509507255 5.07394184830758 5.38173129254781
2.60025355817662 0.129301999104744 1.36354917619343
4.92917199932956 7.57903781738134 1.36455551126099
2.60006713076294 6.79250851831065 10.5460293223254
0.949740024173948 5.37448146261697 2.70114476354875
2.67643350106267 0.199436824033095 4.03331946202180
4.92864432982375 7.60039939440046 3.99091497660774
2.73672981856720 6.87242991379430 2.64496165917219
0.709520568241730 5.01580885021930 1.246299510625608E-002
2.68310528567719 0.202855458133419 6.78946113233005
5.02746453773462 7.67178454153282 6.70560621687652
2.63311590207224 6.83383373290882 5.34609418790782
1.03281527436492 5.16637276419634 8.01290111798846
3.53548717615749 9.14890443769870 9.36747317820567
5.12226525768067 7.64885917473275 9.39003334142691
2.76737508288161 6.83852147396165 7.96554067690068
4.93732471313449 0.775630873297141 5.41119819389819
7.47109239653176 4.74063358164126 1.49991075056107
9.11843357407902 3.21831141208526 1.47094223368235
6.72313605235014 2.43190589064608 0.187787544203704
5.05686970673937 0.831241785205739 2.79811593536571
7.55987367697254 4.84874036211208 4.14329096692992
9.00492405309575 3.23658639397214 4.17185995248875
6.74716626218331 2.51938266735962 2.78841436313310
4.87825692027777 0.795886196682674 0.167577015047680
7.59215983250024 4.91560798592969 6.72890481958204
9.12524840723069 3.33100988119075 6.77584812262317
6.62976048436086 2.51479362779658 5.43611389082483
5.14117682465282 0.864182221655473 8.09979614110079
7.48082262935537 4.90644053361009 9.48206082863769
9.00124791736980 3.23524286195307 9.46989612199169
6.70026239821323 2.60980866806651 8.04697580611504
5.29858406617862 5.27847958648991 5.38186237876914
7.88121990337523 9.33560834745489 1.41150898802974
9.54621995167552 7.56635266974123 1.11095173624061
6.99802017233475 6.98406428436716 0.117080791365713
5.63362037394491 5.68320508127420 2.68263129150412
7.02576530844307 0.335703125774774 4.23016639242796
9.59959507861818 7.67099236372275 4.32380832435089
7.35741215699810 7.16469560728764 2.67268400255202
5.29743889262779 5.29293516879114 3.404335286767902E-002
7.05013078289777 0.353356650565836 6.65478688704654
9.49255284777776 7.62568843175683 6.71442495542106
7.06426604333354 6.89250613759091 5.32656018402504
5.67090117024940 5.71098920718342 8.00041704815614
7.15454396812358 0.385403923601406 9.56410373792519
9.45284896167306 7.57156333793463 9.39608649397846
7.31522745068932 7.19230099414264 7.99850050293364
9.23539736705082 6.48519636856664 2.63395418223852
1.53253554721542 4.39608966164190 7.93683619352973
9.73548283147065 8.96733383164402 2.77673394396341
9.66120831274728 9.26487799430124 8.00213858615110
4.33074698741514 4.78790578735370 2.55264545077073
4.79054163887834 4.39960482713962 8.11979982363263
6.18665603334789 8.98861420641820 2.70828200852994
6.27470858430138 8.94596253095063 8.13937510974902
==================================================
Total energy (eV)
--------------------------------------------------
-739.175575600497
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.371754972701866 1.07629220410182 -0.494068224526364
0.251247322753860 -0.508898673596820 -5.224989242253142E-002
-0.311212896750082 0.598599841762152 0.795199417044553
1.36882257509230 -0.140673730076206 1.02078736665632
-0.505150841983116 1.02856941488824 0.684676711852706
0.655764826461814 -0.784878384842038 -0.106898537033843
-1.18236300190950 0.105075319151742 -1.18548462632435
-0.865439734701746 1.88482836249745 -0.615412401185534
-3.563036963948821E-002 0.100962750147908 0.127829094297446
0.783063371422548 0.622820805708945 -0.207355345552317
-0.164826271682285 0.926142963657143 0.105242827659829
0.600330884407439 -8.695228833309769E-002 0.271174556222293
-1.18208296270679 0.396507337054540 0.590293244959038
0.959323247058025 -0.546277114051239 0.231653314043999
-1.19316040306028 -0.488875963615984 -2.95019568048892
2.12832083651425 0.491910895820006 -5.706333464910451E-002
-0.147518150825739 -0.442055382515353 -3.82378103937685
-1.71826215919547 0.298446399630659 0.769345623854874
0.370802507381700 0.371995091953407 1.59244503248798
1.77657472091802 0.657423248077949 2.18710174791354
2.19203311649572 0.713719510721818 0.799581762372142
-2.48040671320468 -0.660800750695585 1.72485577133721
-3.856033126231727E-002 -8.163784900744972E-002 2.05252771023543
-8.761135690134154E-002 -2.041443424312078E-002 -1.11654028753888
0.923456085638016 0.263861090185997 -1.25336336611496
-0.858332971102976 1.56372223695391 -1.83479157643206
4.369505683411201E-002 0.309299688068193 1.49112692862424
0.903967241164192 0.738507361342291 2.92244314805797
-0.914556545811616 -1.25121329797571 1.15008292331901
0.691226901307125 0.914406770010416 2.092290470838787E-002
1.09596541069258 -1.59160869694557 0.317836375791054
0.118103866902937 -0.304903794030951 -1.10995785553686
-0.706736920644107 0.621920627082299 -0.704929340991003
-0.387388791125906 -0.252326468911692 -0.430700706162133
-0.797294583855441 0.689967600455608 0.395216865581347
5.036790938074245E-002 1.354318145398219E-002 1.04979460919438
-1.97376003476100 -1.31541398232766 1.409420193249098E-002
0.319956142692851 0.736635098157684 0.778446597730153
-0.414244328284473 0.559640255708947 -0.273281068690466
1.14827065276258 -0.374528949196573 -1.45052904433588
-1.63589469245951 -1.56497805736178 0.141145627415779
0.568393771460207 -0.935729771522911 0.569075086870102
-0.784648192146469 0.788636801982125 0.252626369494413
-0.236642774825525 0.380655702594824 -0.581519003975272
1.47028657242401 0.389927129899981 0.497083299067708
0.700542600403612 -0.733203864329882 -9.415693080550555E-002
-0.735759423740641 -0.178420910668907 -0.240174622502377
1.50009698030112 -0.256076880007602 4.625533606934187E-002
0.110813962665695 0.207086909594107 -0.349826005033165
1.307135342721597E-002 0.600035250847605 0.826143688847413
0.807808432207315 -0.196779621046034 0.341777204444927
0.208557697416879 -0.690624368533009 0.900589248344264
-0.994182616176193 0.515203107013632 -0.596851984317807
-0.272922169829010 6.508856909834385E-002 0.377056904387554
1.55520695994441 -0.776408035976457 0.670033451382581
-1.08142866496825 -0.907516766379959 -7.061784555220450E-002
0.203251201966449 -0.281023104476309 0.758039175458542
-0.169363222395473 0.100276225216381 0.300952582922787
0.649438096255645 -1.00590962546680 -0.291688980767527
0.188955668225862 -0.729727187347054 -2.710519746744976E-002
-1.96840233027557 3.07149399623692 2.172835554855962E-002
-0.486181883040720 0.742545969780189 1.542048771336551E-002
-0.232227990105489 1.901259442014412E-002 -5.945005481641703E-002
-7.131145690535756E-002 0.893500417418738 0.828815115384077
-0.324935917422521 -0.494180699769756 -0.515164775007077
0.985211505039883 2.770295458074599E-002 -0.630004802214763
-0.917208779668239 0.699595802958559 0.464375572247076
0.192105325210197 -3.722790112830542E-002 -1.26546129132487
-0.315944027595685 2.27897027160285 -0.883504722260214
-1.45142002511916 5.304023701777502E-002 -2.81282940020600
0.749303358589907 -1.05866512672419 -0.814207745570905
-1.977789207847713E-002 -0.261171133991604 -8.163251851968514E-002
0.824781383588974 -0.992285002480998 -0.347516674589031
-0.977792302877839 -0.460545682146437 0.827639691736594
-0.649162037649752 -0.383164641255150 -9.885137406312203E-002
0.953534183071077 0.287287129480406 -2.40986273821258
0.876443204443858 -0.428059944732977 1.08392173177078
1.01907390000755 -0.641916918912176 -0.775923978156592
-0.428235488944904 1.01310514637439 0.164895238388803
1.44456473273253 0.489636079493383 0.805728134391923
-0.301511598469502 -0.252818658932445 -0.624976572881346
0.453972973651952 0.131727344828135 -1.44156789395117
-1.14738485720838 0.546490526330931 2.06349789483973
0.637647371869070 -0.546138633069978 -0.703592857409445
-0.499688955223437 -1.10243828350478 0.623649375046765
1.29843026352320 -0.704686552719394 -1.47734660628635
-1.48424505612097 -5.407321815136167E-002 -1.33109232302668
0.183502637546812 -9.707929056846722E-002 0.512111071982515
-0.231392899317432 -0.489452423156131 0.915749625689002
1.08129374146807 -0.618607301827230 -0.110992862846061
-0.192104470252420 0.385010106236513 -1.34804619411767
-0.770920443182750 0.612270381929209 -0.284663330975040
-0.825412363109974 -7.333737530003057E-002 1.72213617617140
-0.848948245776085 -5.963762697013393E-002 0.321645390431841
-0.707544639023951 1.17309382285805 0.318802643218196
0.292705427615446 1.74930364231965 0.878082778629201
-6.384562552771050E-002 -1.54178947163453 0.360320050284604
1.51293611544695 -3.73083273527148 -0.265415898223949
0.555690896292807 0.485191670208822 -0.479888214416880
-1.13994291045290 -0.642225811937280 0.200100382866443
0.427941479004086 -0.554571265652690 0.541708915298604
0.443666493460661 0.454119564378374 -0.369551830729821
0.375511145781525 -2.33823574113881 8.057588532291443E-002
-0.362523361061060 0.839143746343812 -0.475361391542273
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.0363334421383 -52.7824724380263 -22.6115578557091
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.1346606760809 0.270373127569240 -21.8266864006801
**************************************************
Configuration num. 380
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.206396437788825
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03298155382926 0.453443115251494 4.753001968988713E-002
0.832309934099671 9.04630059807135 -7.071161105774104E-002
6.280551670072380E-002 6.807113812878451E-002 10.6274279517466
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.10352936265781 4.13181418175991 8.413290660436394E-002
1.49344603079882 1.60983679761013 1.39797877628189
3.56668756193098 3.66455256366761 2.72953370708142
1.40517831386324 1.57042718603015 4.14472301962108
4.01423567945851 4.09895811035542 5.32136552227979
1.44625581162324 1.58454803284485 6.80617287719169
3.71911057952796 3.60387402063880 8.10983777655385
1.47594051263160 1.49503437672912 9.37394766000727
4.55709248310950 8.66872137020400 7.601290792569904E-002
1.85128340106840 5.98982735725954 1.29402427846454
3.87193423007957 8.16799860257615 2.67673229539107
1.76017020894464 5.94696062040955 4.16691194935693
4.49614709000561 8.74406409350908 5.37118125206194
1.82654105617579 6.08056811715068 6.63673972458562
3.89324157082269 7.98981756152075 7.97007016412746
1.75563035396241 6.01673182497359 9.40498583903431
8.61770426639513 4.26362385508723 4.424682492511595E-002
5.92568867634838 1.72250139857331 1.43284145582803
7.99820755324084 3.70101616359466 2.81841295859085
5.91501119466776 1.63946180619775 4.15650046100059
8.61323879854377 4.44498137270343 5.39798537212515
5.92528118019667 1.81880184333490 6.69946886157621
8.02889414699507 3.89694325886017 8.15686530506622
5.98667252355606 1.73177710262349 9.47802910452944
9.02067759259956 8.78114922822727 2.197452944417308E-002
6.39128766615569 6.26763186250023 1.35710261204706
8.54549325691757 8.48829761709333 2.76531593166291
6.34503828744884 6.30034532709448 4.05943507627984
9.07939533654289 8.91176788564904 5.39857613784961
6.29631973467507 6.20159265648313 6.62047447053377
8.58501356178663 8.39018279785838 7.98944788564722
6.38265868229021 6.38133206650097 9.27873390219058
0.394740556044393 0.661873157993961 5.39847590693586
2.83768744922171 4.55528721744467 1.19210681442077
4.54554681260777 3.01891154795981 1.41774217162565
2.20641664963796 2.15560820278374 2.854448172836214E-002
0.756542934545153 0.948848550740639 2.74798140387692
2.76478445121287 4.53423103229656 4.14526288801938
4.57622981929601 2.92329932183232 4.12697717159163
2.35051485389906 2.49069790130299 2.65772132776777
0.484794368738538 0.510842395874402 2.910054170335661E-002
3.06716740833019 4.69658556985306 6.57589077901207
4.48688797806546 2.83205355793448 6.65978903875679
2.16289598207212 2.22421571958927 5.46170002103098
0.738098197033677 1.03247053267789 8.06228454018187
2.98034159030869 4.57192203887492 9.41027620903797
4.58814078819547 2.89009675731476 9.49800265432603
2.31357403122587 2.65173112009927 8.05847331211655
0.854014289998529 5.08222059554320 5.35298960255561
3.44348430910199 9.16471299156095 1.35862577290371
5.02915392920831 7.59131140847299 1.35102063144921
2.72327814052505 6.65530565976334 10.5547319469088
0.918583147190040 5.34550154093401 2.66831885447932
2.66670139375963 0.227367662014476 4.15318161294832
4.99865825539210 7.61008946364995 4.02725827000912
2.66752050976091 6.90016455855706 2.57274008736996
0.731597563022958 5.00463110966901 3.908517336716434E-002
2.65456201639374 0.178449091981373 6.85446661594123
5.05317300590193 7.61861840937550 6.68431676912559
2.61352625351376 6.80045588103799 5.36475429984606
1.06761414534490 5.18839477195358 8.01301562032488
3.51271696431557 9.20744061826620 9.28879244609086
4.95593853111831 7.62278751815944 9.29444141232737
2.70267853427967 6.90671407956177 7.91457482305807
4.99270529969067 0.753579982928828 5.43686582064319
7.49266785294089 4.85462587707278 1.39723667568016
9.11675049308944 3.25458238568880 1.44654306722844
6.69558144738465 2.50866514552735 0.110781241331113
5.10155617890499 0.859617655628263 2.74883606529901
7.49372402940839 4.90734058856586 4.04070866520776
9.03449760187348 3.29951547603001 4.13307348265486
6.73733867773581 2.53050238008028 2.78861557686432
5.01916173387955 0.756739572205769 0.137278690836394
7.51030575264515 4.89796966610824 6.77568679588006
9.10199805394219 3.27544878785881 6.78707835870464
6.72020072853102 2.56806996696509 5.39024166346431
5.18648731080861 0.919561337099379 8.12656610684708
7.61036339467241 4.97330060044202 9.41163871980231
9.11751554371258 3.31873499821306 9.36609301751593
6.78662665601613 2.69666803590914 8.16256865431565
5.29117874357420 5.26030419774272 5.29973428319780
7.11076258256501 0.410056106964946 1.35517794954223
9.54263906440885 7.72573711966956 1.18088790315142
6.99914411369520 6.98761262626646 2.455560339183943E-003
5.64108058734045 5.81595917091812 2.69941902834097
7.10640808972558 0.417001797846519 4.20132612240175
9.52522807919361 7.66148313710456 4.25514690291212
7.36454562714763 7.34625902907670 2.65333142364639
5.28323793363452 5.27979508845191 1.512696805251199E-002
7.17525513018310 0.443304025290619 6.73595647135419
9.51394294237844 7.77406202700224 6.57165907484514
7.10025127167250 6.88801383093775 5.39295023547682
5.67062890470341 5.75692867450085 8.02568803097200
7.94326867607075 9.41786444103774 9.60322681060709
9.49953449236569 7.65543079289217 9.37719655818812
7.28547966403597 7.38485066914674 8.03526440390233
9.20760752402973 6.41535207571602 2.65544277198286
1.42700297950460 4.18819453721165 7.93683670685500
9.70822522997969 9.14574528703523 2.89641178576057
9.66402416027195 9.24928812378826 8.18290030624782
4.44056809550451 4.72239195661133 2.81257375385122
4.77746610598897 4.46335366796373 7.96947826815444
6.15966207535852 8.93415216532781 2.69858415106236
6.25200539706992 8.98927327787569 8.00771674366001
==================================================
Total energy (eV)
--------------------------------------------------
-739.451899673764
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.908667866885827 -1.39967385932940 -0.995964135883380
-1.51456695314760 -0.965010022682841 0.827151212609759
0.314496959157707 -0.245672516839308 -0.773421445036051
-0.918568714709646 -0.726524378282025 -1.38051195556036
0.827556065175398 -1.05254638311496 0.944124318979795
0.474529842523116 1.45748074975801 -2.37759005549438
0.513730915221308 0.526213594005702 -0.185087021523270
0.473361454073579 8.334236040708871E-002 2.65397621669202
-0.121365147846160 0.147653812924780 -1.97570173149564
0.270499245107959 0.552871843551451 -1.43915605192273
-0.237922606805610 -2.41723085039484 0.407738415494175
0.578167056862396 1.75863512530394 -1.39554743743417
1.06568696871644 -0.909453060198902 0.756087943627133
0.822440322716627 -0.450832553901728 -3.927176380732062E-002
1.32425624799688 2.40225523557997 1.23034749786746
0.263013190480203 -1.25758213427980 0.217213447885990
-0.843935714761062 0.561690367682413 2.14627252231505
0.229674952271997 1.01031358612711 -2.80270554557132
-0.293321853347091 0.609491093256265 -2.14044307002135
-0.690583261034569 2.65140770083384 1.55901179600746
-0.589958358370682 -1.73357058820081 1.41873124016795
0.300694222639109 0.277348985864842 0.164635677768155
-0.383394029543368 -2.12149474456811 -1.80263357991922
0.166719006049774 1.16456486818511 1.43966669010486
1.28434558742383 1.78593253247320 0.118029171075237
-0.744267894588924 -0.196198322155516 -1.16790376715562
0.525848910929215 0.721403671362241 -1.77833109380750
-1.30483209057943 -0.379410959379860 -0.672216743221856
0.478225682006228 0.798067049623753 -0.387059372522907
-1.24118364972195 9.658379184751702E-002 0.544525011480618
1.76792438164611 1.60894501424008 0.878731538160352
9.168475104965701E-002 0.792416583285602 2.44932522545461
0.350742465811211 -0.722706566960521 -6.807646924181310E-002
0.372241028200786 0.115840589643398 2.00598762649825
1.16921907797777 -1.38078780873743 -0.779341890998254
-0.353532287864085 0.606335874393087 -5.531663652269509E-002
0.356136837559860 0.318729667007946 0.343214576381161
0.712102808189589 -0.125836243043547 -0.315567906975346
-0.905400610394085 -9.827430200195744E-003 -9.515525501642119E-002
0.581280864811662 0.211230424118576 1.30827911591200
-0.946208072370293 -7.270819023794428E-002 -4.051388137328563E-002
-1.43008279059694 0.346929328626725 0.859756902495139
0.631004197181597 -0.284160208831331 -0.858776683315685
0.275863373308334 0.794904548315713 -0.722007867922276
-1.45906022790794 -2.06052845854120 0.592115647943334
0.199809223302535 0.797520487670675 -0.105424257649306
1.051700977230330E-002 -7.795675076146276E-002 0.490681713794156
-0.119884292799636 -0.843860720408178 -0.463197537772326
-1.69823195258345 -0.567252792059230 1.20375911025078
0.666555968952734 0.562010966094254 -0.176342864102943
-0.512516902810050 1.02325437084164 0.209887535041419
-0.729725456664969 1.45105120515287 0.958394284681341
0.396546371268388 -0.732491994101545 0.468256282252933
-0.246302774259911 -0.576882505934604 -1.28893707212247
-0.320576731307500 1.23336728052166 0.437604018674136
0.957988690348835 0.473790750329863 1.59342990783932
0.587023076996493 0.666238899995573 -0.312119008793922
0.484851201941842 -9.608205694249818E-002 -1.73295827147618
-0.713184585681413 0.294245048507236 -0.793643709011342
2.046394860609829E-002 -0.259467620698039 -1.08362556365729
5.175624137409795E-002 -1.30899867008220 -1.24833575225052
0.156561478036173 0.234765355280724 0.220825140521701
1.57348452715921 -0.352588590336913 0.984753231312925
-1.42031273928750 -1.15695822040578 0.800953835411125
-0.238630090950457 -0.117208931427639 -0.240599989707720
1.13624808584538 -0.670722479692843 0.492869577738706
-0.889634140349978 0.785267104717684 -0.152361717176370
-0.543199295382668 -3.236536629474945E-002 0.692779864235582
-8.945798768482446E-002 -0.253899235013024 0.769037552587703
1.34025948212284 -0.301260361920851 0.182578011632585
0.765411631579551 0.413189383255902 0.155721627564858
0.788956925148900 0.653914306568073 0.113718572621444
-2.21972503287909 -0.668228234057854 0.493891874263742
1.19394258948458 1.966356308982203E-002 -0.930400860508085
-0.956255316017888 2.54693440716989 -0.654743757433381
-1.13803902254907 -1.23541802838672 0.358831453400751
0.427865350387470 -0.385317884198144 -0.603239754468601
-0.170897243411950 0.305344694278338 -0.845710785671890
0.114512432069636 0.495278965244736 1.15826654110074
-3.386727518240373E-002 -0.585007828887949 -1.06113421910018
0.732023620379669 1.02400264899370 0.549844997685174
0.646309632777153 -0.729732213664525 2.29758887232498
0.272214263868045 -1.40033579891228 1.42805933177475
0.497096443612631 0.198365454392520 0.329978155502336
0.404538334454176 -1.05379119962642 0.101611716916058
0.150161466515132 -1.25926569910847 0.111435926293134
-0.915233776498426 -7.652664178554924E-002 -0.575540118970368
-0.690848493867487 -1.28030044316820 0.807944725261076
0.958043119956174 0.959096925063981 0.342033131212025
-0.881996047612640 0.241416869111722 -0.860526128240946
0.406816484576151 -1.98478179053165 1.82180933935834
0.449985977298505 1.17293871367299 -0.787834725135514
-0.460833328743357 -0.512513292245639 -1.03117197468778
-0.413819683852526 -2.318609528998408E-002 -3.25081776048966
0.597923283226430 -1.41797048348059 0.962432767808548
-0.614983729307176 -0.891179381342953 -0.111100196166084
-1.30344864350012 -0.167678232472876 -1.155533934424544E-002
-0.347103145137314 1.13783472077148 0.303501204098279
0.996825664924474 0.624999917873876 -0.660041075621594
-0.568640585482261 0.130000075005512 -0.413993630038111
-5.966992294698805E-004 0.466016392130257 8.290183156109743E-003
-0.119802729215747 -0.141132264890798 0.224172144659745
7.018780360666896E-002 2.958398827159719E-002 -0.302698990112975
-4.475372927765531E-002 0.340451722913781 5.262102350071853E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-46.7849949278958 -51.5625527486562 -0.852052724128449
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.04370914006660 2.80333614421593 -18.2397901144973
**************************************************
Configuration num. 381
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.206396437788825
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07447021691699 0.514390157085389 4.710640470964856E-002
0.832480537625046 9.04857741771612 -7.803678914175941E-002
6.261801279415929E-002 6.786791387407003E-002 10.5957000978515
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.11738095479079 4.12201067522504 0.100676291032478
1.46500048370235 1.55639220540196 1.42955074926266
3.59593650516181 3.66890673034426 2.65170961020852
1.39519179178219 1.48598041945083 4.05182649347480
4.07796322473576 4.08297891361191 5.29069597542246
1.47406415142766 1.62236008666261 6.74064090724353
3.67887382808779 3.61152657673086 8.04301283639795
1.53993097146281 1.56891058512830 9.30617458651711
4.53027236588795 8.67524069492900 -2.726572149773372E-002
1.81572065889969 6.03673374206311 1.32063025325316
3.90916462390770 8.13359793818669 2.75583323339803
1.78171898589897 6.01277511043206 4.14755233747966
4.56570354569700 8.73638172611989 5.35459387339576
1.90213123819834 6.05018118724900 6.66606309394819
3.94035789810849 8.08481289575444 7.91541029423209
1.81652835631307 5.92383827100378 9.39569987867693
8.67769755308725 4.37569471258759 0.125842716383617
5.92668931358570 1.74859642299037 1.35070414812614
7.99882244655641 3.75090370854964 2.74712299127496
5.93782079673975 1.75215508524643 4.20071022839480
8.60995968725352 4.44051714744233 5.37901981549040
5.89346151555160 1.79443670848554 6.65904059913475
8.01785809288342 3.86446419921461 8.09373131397093
6.01641961869105 1.79707577948973 9.47103003695741
9.13918259701153 8.79891093427588 6.527026861058027E-002
6.21880402550895 6.35999293050754 1.25233579518776
8.66052561730985 8.54105855168320 2.71871167660431
6.38570412700024 6.37184875965472 3.98452213058054
9.09222881078758 9.01052491729629 5.40873597778017
6.27961483315751 6.25011183399224 6.59249183236408
8.67217013943207 8.46061796706862 7.98494393425318
6.37308051591036 6.44182823723901 9.28707635326779
0.372041007248614 0.618711937270700 5.29285772785292
2.81095085228593 4.59196404175075 1.35653269401245
4.59975976442639 3.02033488705742 1.39800755604347
2.12069016564294 2.28648818316581 9.618266926082135E-002
0.828939470359755 0.932036549654165 2.68269914794357
2.81181269866827 4.52505512651273 4.16419035452053
4.42941559840396 2.87596046481950 4.17274362173563
2.44593251314109 2.38646304383707 2.69646989084348
0.388293097182072 0.521720555880391 7.537758263729825E-003
2.98353807561175 4.70847804552945 6.60071950700763
4.49327880672865 2.81025553836942 6.65185356999194
2.13497937742895 2.19868526049808 5.38570433223783
0.756225832466868 1.01776730315641 8.04361732465774
2.99743470245923 4.62108124798544 9.40037788900801
4.64211235708168 2.83263214516051 9.50250938658829
2.36021779207243 2.60184809798958 8.00472589856706
0.837778101617753 4.99339523476398 5.39580538947959
3.49337637225376 9.12678699278174 1.30739415171796
4.97723728810328 7.60120522167502 1.34650252486429
2.66660598179859 6.64388250357392 -3.238290717242126E-002
0.903422201514485 5.37417372884004 2.68162451145194
3.50783961362195 9.22521525379183 4.05512623213932
5.09693489289697 7.76792891952915 4.00754025746726
2.70871065694141 6.95293800275108 2.74158805100368
0.729647693471821 5.03000994388555 7.304712306409907E-004
3.48436903230360 9.19620025706283 6.65893323261303
5.00260276952454 7.62333599996294 6.59224874502718
2.58148055181733 6.81101664706602 5.34624781891791
0.996724964362322 5.24306991165787 7.89828299001673
3.53410087305466 9.21394317737267 9.26115486839859
5.11179438465145 7.62860604823982 9.32767325708972
2.71542240195243 6.85379843070643 8.00264401019896
4.98875134178698 0.758872035292878 5.41546753432145
7.64556604225387 4.82719379359758 1.39800128567532
9.07901749109267 3.28211425673142 1.43120297059444
6.65434888706564 2.60407253757290 0.165826703981991
5.17027034494992 0.776929150945778 2.76001378723758
7.56724669817779 4.89564610273771 4.05375936047643
9.15112545251601 3.27943222407545 4.12249670618527
6.77545958876915 2.62340622402163 2.74226758095747
4.96984259411998 0.678859413206258 0.187421144868925
7.49953628417295 4.89781354543735 6.67716966751611
9.06282795476166 3.44358552852373 6.75014713363803
6.66597827553302 2.53351979055224 5.47340006807535
5.21332769419160 0.877520266773895 8.05244994802750
7.61672037203449 5.01105340808872 9.29783118213452
9.19909120771659 3.34732259746650 9.39042443790837
6.81274439616413 2.61791081150390 8.15504492667496
5.24805140683533 5.45559838736160 5.27643281326158
7.95271477942216 9.44052230799572 1.27905200487365
9.58652889872815 7.67326535652078 1.32814940038618
7.08115945345999 7.07058543253721 4.994296134084399E-002
5.70527663322895 5.76596238936659 2.66608148707765
7.16430941644320 0.478519000766009 4.18541901140252
9.43944021816957 7.73006133358773 4.20630533455949
7.38184355750629 7.29996066081206 2.77272075852746
5.42983303119272 5.31601255997794 6.774219812060960E-002
7.22273644812719 0.525995329373134 6.70732295849267
9.58570400817613 7.76419573861505 6.65426886961152
7.20189605741260 6.87181400836402 5.33678195144763
5.73133494454270 5.70470402537564 7.95467999334759
7.96374963087568 9.45013490330059 9.39197504841331
9.58039161811215 7.63049870334709 9.46844897001221
7.20052361966864 7.52543338647162 8.02595947676737
9.05476785801415 6.22921373739355 2.84638710103958
1.27066744036318 4.23159042642694 8.00327176775779
9.79566446890098 9.26859718619522 2.80112124320189
9.80038763560348 9.24719503876071 8.10340011137606
4.54335059107559 4.66737405585809 2.81673374520985
4.83339744083911 4.37430944096632 8.07936263505829
6.43530766435653 8.86292529977543 2.85790810960062
6.34985338842668 9.07224665948099 7.90880107117156
==================================================
Total energy (eV)
--------------------------------------------------
-738.954163540260
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.259031417098650E-002 -0.857160618931301 -0.672595452899494
0.853311120243437 1.08561281402459 -2.77325708033899
-1.17493169610040 -0.493828387576772 2.48854893214519
0.414898286166276 1.37566804578557 1.81842766331083
-1.16185206541368 1.24426243333226 1.16160979705696
-1.27947603836752 -1.529470591634816E-002 -1.09867510523221
1.73314909564225 1.01836184751202 -0.515237790891814
-1.32046479339735 0.684676018613112 3.55834019149369
0.280499631347037 -0.377284577650081 2.04373838608163
0.333835643524873 0.351283171973660 -4.146967068679003E-002
0.387025415588452 -5.697601790490319E-002 -1.83059635315621
-1.04496306111356 -0.576732647388691 -0.416670189754758
-0.376067480104786 6.634988095801465E-002 -0.820368725112265
-1.31305652304470 0.286285013654610 -1.57489081477876
-0.492656143512544 -0.602699822192023 1.20635750515564
-0.826162457681961 1.43374315967803 -9.361851893362773E-002
-0.966508782560082 -1.14756704808693 -0.712013115870286
-0.409917658900071 -1.43774354266460 1.61906262743628
1.34245825846320 0.521506358935504 -0.227343471982587
-1.02212850635256 -0.479854353193999 -2.02349499802078
1.00565187659271 0.122417590482827 0.627666014206357
-0.286516909096221 -1.42571151235868 2.92074665775720
-0.417696265839831 -0.542641320960417 -0.673022275328167
0.600228481394956 -1.13801383019111 -1.504613053812459E-002
-0.652149086723004 1.51607236365418 -1.44769101922977
0.859326760846207 -0.387409776972221 1.33315593099588
-1.03369069083562 -1.18258975205267 0.650458068894770
0.642289156229077 0.209695963191933 0.446750893854886
0.628215412984840 -1.47730123989633 -1.04514019487202
1.45897992329998 0.339141002898497 -1.86851966741628
-0.332437394888772 0.106849585947575 1.32970689959056
2.20500363729767 -0.148616256664454 -0.638463758856657
0.784632608925732 -0.325477246388640 0.925016139292796
1.37082254510135 -7.079374214664858E-003 -1.03521273540254
-4.753093849574799E-002 -0.818298687100556 -1.10530045295044
0.213651553179460 -1.00100631230849 -1.42960932255854
-2.20189282802613 -2.08313275511794 1.58725146977020
0.336856790745116 0.971630025791172 -0.893432904714359
2.25930358365747 -0.831627595345027 -0.636766289651240
0.284397938848974 0.988372941286242 -5.685966909676304E-002
0.635171673581175 -0.358680111473661 0.558110380640144
1.93481960934004 -1.65043730620715 0.612285381973373
-0.190333013756939 1.05402819729228 -0.753869268019184
0.428106568120150 0.681777199690975 -0.196827046269223
-6.242214488744659E-002 -0.549625664889751 -1.60551233743752
0.782918518323028 -0.687855480836411 0.320426799011091
-1.95482908467456 1.44954982137476 0.316085305727810
-0.325175483032963 -0.780008206072574 0.343676524297398
-0.595535577016751 1.04127635541735 -0.708184339579816
-0.969165575327201 1.25036255567414 0.230036764860405
0.443556751274477 -0.580758667272963 3.409378586010243E-003
-0.882040615771135 4.659618677337788E-003 1.37194052918547
0.434398896884492 -1.02909598898932 1.16413103607246
-0.811778488464990 0.163828406377395 -0.490042461132339
0.455025962814573 -1.63562821903377 -0.172711442569634
-0.351442738507678 -1.03674668317917 -0.125523202235459
1.55934943406577 0.127089260063807 0.397724710838911
-0.183020561230857 0.647559571836799 0.135544982134872
0.335747727925433 -0.430910770217239 0.784330187659258
0.483456471940471 0.147903436817307 0.185753533603612
0.842718769787637 -2.61187941680942 2.49689683665941
0.404474697768831 0.155846528842186 -0.525930415063616
-2.19126391120819 0.906819131094129 -0.955140306160068
1.11271045143748 1.06131953625236 -6.224400782551155E-002
0.689404625949098 0.531792566869782 0.412212792668775
-1.79338196412341 2.23307840540117 0.473593814086923
1.83731112938482 -1.15636588386886 0.361860747512876
0.202303309666876 -1.06562145164128 -1.21530688187326
1.03786723127266 0.339243876940367 1.01365288783384
0.274879110861480 -0.543861235095621 -1.02583929546311
-1.24109560460352 1.13235280791989 -0.870803747318973
-1.00086471130805 -0.768265612950781 0.962880508350113
0.223279617657381 1.42603292597555 -0.664734158931999
-0.311605431820822 0.357618904970757 6.258702286363144E-002
1.62290481574961 -1.52479045618185 0.469810094971041
0.548964434118935 1.45447707964238 -1.86138464390311
-2.05847541191310 5.04875737156406 0.121529244711693
0.759205408133594 -0.125593972374207 0.779862059804538
-1.05150219894157 1.66640319779354 5.523167927983556E-002
0.349585483394620 1.02348633715431 -1.35185845961903
-1.329689219554964E-002 -1.46347328700904 0.282507255430733
1.35173879221642 -0.770730046978837 0.536456306822015
-0.705809054296850 1.29992889258864 -0.853206517628922
-0.331561926697717 -0.844773303335917 -0.345692384676300
-8.351607983770298E-002 -0.495938926927601 -0.340018728352345
-0.616833130895392 0.114208505349047 7.896874334563780E-002
0.875685363790750 -0.253566999257867 0.512668256264126
0.484764648247381 1.03533940601789 -0.609446422996470
-1.88123184050745 -0.644884873721671 -0.434682901504428
-0.402136151562237 -0.670038918325609 1.376125612621475E-003
-0.305844706137811 -0.439442094813547 -0.910837354686729
-1.28993864870559 1.29038214258085 0.685620721299851
-1.20164282789418 0.634855273846076 2.14410215566203
0.909860107232128 0.182119421638822 0.906196007272982
-0.558595541223599 0.650238126935137 -0.183098914674835
1.05852669427837 -1.13365576504139 -0.596768374082788
-8.685607061664892E-002 -0.114220870381682 -0.412890382446103
-0.664069612771328 1.65753013444431 -0.745151071535713
0.267291114271776 0.328653615074663 -0.382240612271786
-0.271029341645936 6.769781245513866E-002 0.261129861769084
-0.150933064755447 4.443437706876630E-002 0.177306164572769
-0.253740215177181 0.293539662191709 -5.547811816265786E-002
-0.967450074178048 1.73007519800620 -0.890718602956614
1.80345839180871 -4.78856847301522 4.283339468386139E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-62.8417697252104 -46.3015839708599 2.71707008660627
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3346704810740 4.48960644323582 -28.0998459345787
**************************************************
Configuration num. 382
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204798405638712
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.11518822586439 0.581705240656270 4.056422703619440E-002
0.831667751157027 9.04067197014800 -9.403487554421974E-002
6.245018023854931E-002 6.768601021853624E-002 10.5673008665992
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.05505526065521 4.00026047685427 9.173673094274487E-002
1.48777123720995 1.49786163027119 1.42742756250119
3.59983340315028 3.65282731239675 2.74289698604730
1.39031483177971 1.61179505553464 4.01590273819499
4.09689653215150 4.04406577977453 5.36421246230814
1.43008629529900 1.55106584377709 6.68135122346990
3.79033855726240 3.60686074296099 8.05341727690569
1.39588901695059 1.51108805466597 9.39910600090813
4.55868593667519 8.72855708245305 0.114696039658231
1.93334544928021 6.00284874438729 1.46317918418619
3.92724684748528 8.01503730056447 2.66552770030999
1.79568158194119 5.95430282836795 4.08568612461524
4.54597676331527 8.68094363736574 5.28346474013198
1.91518032527250 6.05093270964172 6.67326587712222
4.00908683208699 8.10951194917100 7.94268375527759
1.85920446613573 6.03099478619464 9.44845625486718
8.74026785066229 4.42706611586067 0.112844157069840
5.93692884204782 1.78568897547144 1.43299028653033
8.09369621817689 3.81016056571656 2.73308850544273
5.87567197613677 1.80723777953203 4.18712826193774
8.67726427703844 4.42624677669971 5.42150224597563
6.00182657806289 1.79010663746240 6.64555745750684
8.01769818150112 3.90350902951705 8.06143405019369
5.98026423506487 1.74771110200688 9.44799940950487
9.21914170998987 8.90786007128809 4.669422591657184E-002
6.21114105979082 6.26291118649527 1.22445905558638
8.70837615325461 8.46294050258620 2.74235796864306
6.54713999826389 6.35412647221920 3.89877097467394
9.11721413878328 9.04997153941152 5.33860643890021
6.28026936575924 6.27902713437221 6.53825388733094
8.70881598915538 8.52397983811998 8.01256889629259
6.51605929376330 6.50464273704030 9.20426403064762
0.513835685260460 0.539044259823217 5.41974457832818
2.95207610330770 4.63119033847738 1.34798827427044
4.60341893138380 2.89015608978218 1.34287347796107
2.21957715575474 2.16855054421178 3.611610804940885E-002
0.845260361039841 0.905550273197170 2.73927894409327
2.93797280446027 4.64700310093178 4.08339820926210
4.50555711352013 2.77732537835287 4.04866469618594
2.42567992517620 2.43550848842822 2.64818834016222
0.470654906669086 0.469798313493705 0.141205142646311
3.00794805241062 4.67770211264968 6.64267798993869
4.60284807699986 2.93752286238139 6.58711632160211
2.23863177654258 2.30963779441736 5.29294508206246
0.799880854905831 0.967982497293261 8.02034951155733
3.06659987738166 4.62678942805548 9.53411785804356
4.60919914784776 2.92217562729452 9.44419426993193
2.41499990610904 2.55049397715121 7.97950657706748
0.781635048921596 4.97437371909138 5.29441006926246
3.45055541401485 9.14091725806755 1.37519848986044
4.97406706553044 7.57198283367527 1.31258775828884
2.61180934525192 6.74133199379480 8.952318157102430E-002
0.889529347401423 5.20270220749188 2.71380394311327
3.60562212417111 9.16769279789489 3.92486922377229
5.20196811107847 7.61534062028739 3.90199808109244
2.64872648702277 6.83340091248260 2.79485170853172
0.888729534614249 4.90271111873002 5.212163026807781E-002
3.49243637487923 9.24126149914359 6.59321654952887
4.88490149050753 7.50979762972063 6.48851089198534
2.59502667838060 6.79006847705852 5.40361535513501
1.13733436986853 5.16701840665703 8.06426761729087
3.53763375790375 9.26446542279979 9.28049707221017
5.10247563852810 7.78976826157606 9.28721540620689
2.85123237838140 6.82243779451090 7.96252549769796
5.03251261496402 0.798901246509037 5.46188877665483
7.68497008365765 4.96561190808912 1.44986931012314
9.07570539547786 3.23774783886863 1.39841635968516
6.64323665104732 2.51109355125434 0.163688804424921
5.21240143030619 0.861280931573420 2.68723000294662
7.62070120541554 4.95957456881887 3.94248632412746
9.03268395180435 3.31295201535195 4.06009517179946
6.80882330405109 2.62406195628478 2.77879331810557
5.04676306417150 0.798997784243266 0.124519492475098
7.57020440384296 4.97134756558893 6.64466874695667
9.17330813121837 3.43177786663802 6.72716029468330
6.64261529762920 2.66112027108802 5.38088030125378
5.16176790944965 0.945822941890615 8.02834982082551
7.61048988786486 5.03525589632468 9.30843476225637
9.10235597552338 3.44309434469264 9.34118461983265
6.87753876975883 2.59177918646207 8.04462251490272
5.27727249600171 5.30753601526951 5.31758026463071
8.02684185873929 9.28293192193970 1.20341664750556
9.57780458324957 7.65655337762369 1.35659363333892
7.07273838204670 6.98011876773236 6.536542845684744E-002
5.79910047222382 5.71268732279045 2.67611137516743
7.95801277111260 9.49486033185642 4.14628051428175
9.55209095100928 7.79473956992043 4.22520363389541
7.46460159302271 7.29250058262938 2.69133604184400
5.25305750414045 5.27467834531971 0.147312025707031
7.98736770665524 9.51909954273619 6.60650899800725
9.46986595829143 7.74931368626321 6.66821911803615
7.11025269660652 7.05840184401923 5.32816498855534
5.71327050458063 5.85073846023091 7.96998427186037
7.32379874584010 0.527202873757733 9.44563458065555
9.59136378568847 7.73537513992724 9.43737121785645
7.33178717271744 7.48497385166796 7.98453805493031
9.03438382787625 6.04885225762062 2.73265302365112
1.38324163016377 4.21577284092924 8.01824127620992
9.53201781020539 9.55953247281390 2.99011902852341
9.80932654999038 9.33938489819462 7.87317879713027
4.64908260645713 4.50279067549420 2.79827772693470
4.86957240036400 4.50765148757251 7.99271715128954
6.43924159549305 8.99988809817541 2.79432304001693
6.39334520982233 9.07643406414809 7.89285118008255
==================================================
Total energy (eV)
--------------------------------------------------
-739.138868801583
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.83998306146075 0.792015650616661 1.33683591875600
0.354773908453546 1.39713479280931 -1.66466638202407
0.502945868375959 -0.670524180023079 -0.784973987307369
1.67200468305350 0.653847035645160 2.21519484403379
-0.235307482535855 1.27525436685880 0.116466206812555
1.80997980753402 1.12579348369519 -1.11808931543780
-0.957789557192565 0.995759438568924 -0.532120046793182
1.31464087736838 7.576522839720796E-002 -0.736726763871939
0.184117039754237 0.634399163037624 -3.11555678136550
-2.30481106466709 -0.305649950444737 -3.05009353382956
0.984543015533501 0.475983115982931 1.45280454081954
-1.37645515633404 0.224899651512236 3.49859613410814
1.22571952843937 0.566938257986080 -0.653626615775703
-1.36275333247878 -0.533308558713482 0.279249348573752
-1.37579736166846 0.338329010703847 0.333258181820055
0.153743225889427 -1.54360075139304 -0.216014224589862
-1.19019377638218 0.579125105130850 0.527878656471808
0.922404235105397 -0.504238100851231 -0.752717911944669
-2.08779126711372 -0.515008050882279 -1.31998801503404
1.03873796280715 -1.21355830270270 -1.35246422764961
-7.198473404820827E-004 1.25956531802631 -1.39286690641539
-0.714822331322717 6.080432915024373E-002 0.787421003715723
-0.512376170649871 -0.593975873584701 -0.687413652329154
0.817212345592280 0.701124012452334 0.462176441813869
-1.67101668210323 -0.565805458937105 0.976460277315034
-0.139650898822497 -2.24267815099999 0.715777513730082
-2.293501564726419E-002 0.382044869637236 -1.15426324520716
0.330142003622161 1.79557773455553 1.56647015638126
6.528309442480007E-002 -1.36072712075786 1.37090363980435
-0.411143702920261 -0.347087854260228 -1.82526647856857
0.363625095699485 -6.931955781972798E-002 -0.490814977257630
0.279656591232523 0.476067044530524 1.470418763571291E-002
-0.556267587176763 0.685135088446563 -0.486198465213866
0.185810907591558 -0.637123921269516 1.32516401590038
-1.63472515421413 0.581774937216428 0.423749989763644
-1.49868595745576 0.102414252555504 1.53710943305975
-1.81079287647172 -1.99808855006175 -0.148386843841053
7.219866828160058E-002 -0.899817880558420 0.420484792455458
-0.924670523891796 1.58987328972793 1.53667002510843
-0.703256138328434 0.647962368422561 0.586252864691154
0.339656749505495 0.624811224055746 -0.689963165752779
0.680910172782767 -0.970541314251986 -0.823773397852791
-0.169613774937308 -0.859277179719167 0.240875509418241
-2.04718272625162 -1.05220958962790 0.739797121164535
-0.758016103875342 -9.103651809855232E-002 0.671834460404260
-0.664030070015098 0.391578655449704 -2.61556762016333
0.520840092878669 -1.10022474087317 -5.355271035957179E-002
-9.234647412579125E-002 0.504057584752962 0.226154777084355
0.360743584147087 0.349891550125014 0.297351528444884
0.857615495585809 -0.186184649417580 -0.372704684686911
0.114807181471675 -6.115986339106779E-002 0.612707993534136
-0.193407110697986 0.362179361097176 0.821709276965176
0.845072629990043 8.956654684099981E-002 0.454941826241072
-0.814343169440015 4.792800329216394E-002 0.435797120210234
-1.76688048923629 0.917594203081448 0.298684778453696
1.37835865436048 0.947611427164405 -0.779514556009287
-0.629449233979419 0.569866709309637 8.702044048005572E-002
0.914951097720288 -0.433343512086178 0.385899002286924
1.02955753361203 0.877411868932291 1.34018822138728
-0.525007397645237 -0.251242272225887 -2.34585271317524
-0.553185009326737 0.934302823965001 -0.523503033782762
-0.227518436642700 -0.396091126712005 -0.174402819371606
0.820282707862122 -1.33828992026799 -0.223976532563497
-0.768517015416774 1.09402120899476 1.36707520713906
-1.17234597960754 -0.799086190853565 -0.623713412860442
0.440296795274944 -0.405270634371430 -1.28890347752198
1.34409661980054 0.362085504475912 -0.118436940652968
1.30666078027551 0.502223795917489 -1.41886776823514
6.107693969861268E-002 -0.581122339188207 1.74188309945653
0.859460067228199 0.108210729686277 1.84253586577425
2.00156323237493 -0.534767923583677 1.17038814679295
7.681217409515241E-002 8.350703090039722E-002 -0.297242159029699
-1.86985368911493 -1.88157366680018 0.570687796554940
1.613772957934879E-002 -0.412218757506057 0.750289061247841
-3.964470323357570E-002 -0.317007458083552 0.308506608023537
0.873401179734015 -0.257285307266625 0.188364446280117
0.631257484959865 0.117044863756880 0.385030604530861
0.184217114874536 0.385136965333613 -0.105916569982803
1.40160417935380 -1.03324071155229 0.705284284879473
-0.176917036823739 1.44323512154923 -9.044891500298642E-002
0.816443500959977 -0.313467499480954 0.272781303933923
-0.410107103778194 1.47412612929404 1.15674235817791
1.67331215767220 0.817032117991704 8.973752176710505E-002
0.113129853745633 0.595463473602539 -0.812851703907931
-1.65900248030169 -0.676085388650880 -1.65466997339058
-1.22481513105012 0.411283969797845 0.416740317470698
0.627432730379280 -0.796790566412252 -0.886815697986982
8.753453341260450E-002 0.382180188344069 0.866680342230373
0.562208370095120 9.391612555322314E-002 -0.244694399972450
0.513302339689042 0.429203667973756 -0.627545252130995
1.79224990322964 -1.66836608361072 -1.70474930388804
-0.492450329859788 -0.989563144711506 -0.180620835473866
-0.302118800941888 4.679131690219790E-002 0.394111197449175
-0.858684566281596 -0.146204092895834 8.004484927239312E-002
0.654675928901650 -8.039740932983903E-002 0.167983229147948
-1.594724200930158E-002 6.284981027748459E-003 0.728755691013934
0.507997201784159 0.219652853090116 -0.245243756217438
0.416946204224180 -0.515824810271938 6.662917977971222E-002
0.347698873883515 -0.476528382427271 -1.30906830792436
-8.907845126297045E-002 -8.236481970012477E-002 0.587053129505111
0.866598865331793 0.794755075978034 -2.902621228864287E-002
-0.716067143507201 -0.291122653094938 0.291150783488782
-0.368538698794972 0.143120405007041 -0.615862552299435
-6.445157748749457E-002 -0.548028337983442 8.925522111547934E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-71.3995270137388 -49.0494258096269 18.6731841753502
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-39.0013476498716 11.2342160593073 -22.5193846830626
**************************************************
Configuration num. 383
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204798405638712
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.13049370948541 0.614069449579701 2.664649648629282E-002
0.830559722882537 9.02845353765585 -9.090649304959465E-002
6.236311941932517E-002 6.759165021065289E-002 10.5525691577887
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.09856093322869 4.01820010210713 0.126428489492679
1.44046911180424 1.49609700017426 1.38570592093447
3.62025757714741 3.58915867556863 2.72680055984754
1.47010255569179 1.62908561605361 4.01662024031107
4.07598838393983 4.09036973100092 5.42108642595404
1.46751008767143 1.52195330851100 6.60458411141944
3.72081166539254 3.63946287934837 8.04627745508361
1.39116266583955 1.52614386129560 9.35996284112742
4.51811154785394 8.73774872524015 2.421157908159840E-002
1.81508588586674 6.00232066063587 1.47499891156383
3.94906672067243 7.96043581051443 2.68953892040728
1.81915322291195 5.91902819685506 4.15677393701060
4.59562440070284 8.69791581378006 5.25439074875107
1.86273840416543 6.06946732734089 6.64330045656601
3.93031167574865 8.08805574123657 7.94071528738741
1.86552770806889 5.96741760823495 9.50103075188706
8.83131425305463 4.44073793435748 9.775102347226287E-002
6.00144005652245 1.77393395917344 1.38664331207349
8.10409948336112 3.81130300017097 2.67900017416931
5.87473426990284 1.81299090043110 4.16515449743961
8.78408727583244 4.44235824321276 5.34810981838158
6.01066495517772 1.87217314207214 6.64298790790955
8.05780256848547 3.86295490783823 8.03491014327983
6.00058883846434 1.76251333361004 9.45932516834212
9.10342329142469 8.90759594863222 5.596077104327552E-002
6.24668438380067 6.09217472667382 1.19827859442312
8.69431783706385 8.47472982662094 2.68835188594294
6.64804758822141 6.43633825813197 3.88807795472674
9.15981487161016 8.96384043068262 5.29034812327036
6.20520746244962 6.18695331548795 6.48859532933768
8.73662742723501 8.48191187342661 7.96158448460345
6.56401721274560 6.58356962487494 9.24337106143182
0.407501223765524 0.647474535805595 5.43189963051928
2.98983653058144 4.69537248877676 1.41828772047223
4.51362339109151 2.87031209323854 1.38171603988433
2.22304839607113 2.13657960070860 5.303393017986548E-002
0.710379713083569 0.907321950177806 2.74005427643523
2.95474068131464 4.56433512446389 4.10766614826837
4.43008215036237 2.82609736530676 4.08890232260878
2.32075457043173 2.47032744842873 2.72049662538155
0.508660257629176 0.384531410791798 9.772947466230267E-002
3.00153975524234 4.63679848544903 6.61045775463271
4.62082623322932 2.90143679730826 6.53465846857284
2.13637888730599 2.35998260387730 5.32759160185271
0.746960288071484 0.974739680627084 7.97635864253697
3.04768301880166 4.61478942315502 9.35032396054532
4.65822181635450 2.91151894431026 9.35768596951966
2.39918246155805 2.60007034717852 7.99572238770969
0.842614741503115 5.06014379954090 5.32236290817395
3.53675308848528 9.10917213077508 1.40326632479169
5.01017437553812 7.49853573130274 1.38450862273614
2.63731947744159 6.74618985090533 0.152018599531056
0.978685666774522 5.13888396892206 2.73978666167065
3.55685068756016 9.22426175224009 3.95524771349751
5.13919942585956 7.63454444485932 3.88508452189098
2.71610091541131 6.79738559504469 2.77993939071923
0.888705063084987 4.92220535064342 7.047130925577411E-002
3.58544166773503 9.24145316909708 6.65699325017693
4.92462343217184 7.54177245225911 6.51824616397368
2.66699802983371 6.72681776873792 5.32558698853483
1.16462302457619 5.17750629463568 8.10309471986326
3.47666404917113 9.22880350339441 9.26126418916128
5.11637614993420 7.74588750665891 9.29745344604457
2.74698189384396 6.91142200062242 7.99122264520078
4.95833276204973 0.808727012290635 5.46552154417815
7.68552604739702 4.91470821398517 1.34607972023390
9.23077119455983 3.34660423215754 1.40971201864178
6.69605235429851 2.55038050763512 9.306773457092261E-002
5.23694767098185 0.888568811510879 2.76342112282372
7.78568006285638 4.92404110466174 3.98536486015549
9.10931800059180 3.27394439499567 4.09897148100771
6.83127235501829 2.66769627519295 2.70507404064955
5.03419210525492 0.666271406910077 0.130036275730566
7.64437471908243 4.96291471306871 6.65330818738995
9.12326046152446 3.39746969150455 6.67282856617557
6.75967529094552 2.60184131262655 5.35577982998200
5.28710668372142 0.899531325287570 8.00291340215826
7.71266401952783 5.02915777803818 9.24567794898697
9.22910496479986 3.42443029870822 9.36115524250463
6.80965208520806 2.73014028666203 7.99973969826166
5.41434002153244 5.21223702559991 5.28225451320595
7.97562135614351 9.42962868164194 1.24197513516177
9.66361664751942 7.73142170254523 1.39895853556529
7.11753211552554 6.97417402242233 0.112660801717022
5.81336491450811 5.67407536111326 2.65427358507047
7.98382960335921 9.44948011874949 4.13964263200933
9.73252253221052 7.80726977412776 4.13378033965880
7.45487455607866 7.29277533997300 2.70596331341558
5.28746961187176 5.19283209357160 0.110630176869405
8.01703900836789 9.47027407805968 6.50808842859689
9.59053722077016 7.67973844108149 6.58943057172346
7.16234119016537 7.02356149611105 5.36607646284491
5.80496344097578 5.82813266115353 8.01262551803731
7.21287091990787 0.549801605785912 9.45860129598137
9.68455001130701 7.81724832737055 9.42231598979498
7.38976468663450 7.55420108009508 8.05238816828358
9.17107097650550 6.05456859510945 2.96248202156809
1.61269194179639 4.35950936905951 8.15345115457567
9.53334649630733 9.50258669090548 2.63009752771860
9.81467743739078 9.37756686605413 7.92880469811658
4.60504259683183 4.55061540041541 2.69827496482618
4.78914740063291 4.56655759064196 7.85448856682347
6.21949108769566 8.93530643419802 2.71701073371205
6.44493154886142 8.97121971202237 7.95293701117889
==================================================
Total energy (eV)
--------------------------------------------------
-740.171922989688
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.609237905012569 0.323813993011246 -0.328796725216009
3.698950596090760E-002 -0.987228652049510 1.55178181106926
0.134238954430154 1.26836373568636 0.951221937068173
-1.12094246396790 -1.32928079586630 -0.854687988615489
0.425844273961677 -4.465909800515317E-002 -2.11805947698628
-0.963968445941494 0.267118541901543 1.62392923161053
1.38128730592150 0.399293030641522 -1.30436714101077
0.777811513598663 -0.374328306853843 -1.23615759240473
-8.408078915478956E-003 -1.49136809294803 0.727941818445580
2.07070478611794 7.427278504561151E-002 -1.93244263859728
-0.203532613611798 0.614392828499732 -0.629691254889248
1.19679808672042 -0.287822977913486 -0.277290243251906
-5.986042059617602E-002 0.250921437824125 0.429848308411062
0.517976269107008 -0.798485579192526 0.410725391684590
0.264504032245503 0.661402489029485 0.134942090591330
0.715076430013648 1.49422911873006 -0.713951554423190
-2.29042289016974 -0.186594315693039 -0.801454578011191
-0.544399267953551 -0.507706858669592 0.429009599959511
-0.114577862816922 -1.15425132145008 0.794838671774804
0.464324990087520 -0.962442046328807 3.160993839170589E-002
-0.619144366926591 0.321824652697637 1.37558975411244
0.170534176431882 -1.83456816151008 0.692138327854538
0.219337609233168 0.787389252821887 -1.71475199548241
-0.751561108550674 -0.230897347820634 -2.08094036094456
0.972206592897796 0.768201562961562 -0.444638123057102
-0.928108784422561 0.259653429873679 0.256162458650011
-1.07983919028792 -0.298210232848704 0.984792524231273
-1.60204757836979 -0.995021486550063 -0.123598860187520
0.207536847845554 1.32320397721826 1.48590003639236
0.782930833149971 -0.703820972742022 -0.695956791402777
0.968123354354380 1.61507569858331 -0.666421927710970
0.293147965212179 -0.387001050032863 -2.97111826812449
0.602014234064247 -1.77642654706330 -0.498094995605628
-0.508439630876594 -1.50649201231475 -1.39857578222729
0.574263469127467 -1.06695360383295 -1.44600106466115
-0.951710418453379 0.406109318187446 0.817146811258634
1.32124921099111 -0.182796019374890 -0.240457024015169
-0.246049230208307 0.432226231603717 0.754205093224318
1.70819471355730 -0.315491244107365 1.03076705228298
0.511827109532869 0.333772029396302 -0.665140779886314
-0.974688787706798 1.13396288274628 0.262471675089417
-0.467502042895420 0.501529651874536 0.123405855617595
-0.729951421527940 7.123711733221844E-002 1.00263220579172
0.218574145022663 -0.549513895463565 0.744941232736123
0.794957151430182 0.416032606621924 0.219274813461245
0.805271597461052 0.435301454732900 2.32527839904750
-0.406238495104090 3.519363666559535E-003 1.58780537054459
-0.577279079270320 -0.781015487224591 -9.698546873681219E-002
-0.682201530527188 -1.37945287235555 0.370499259814764
-0.632938259426894 1.12975389467296 -0.494136033259506
0.281205385640110 0.403980569131481 -1.27868407496691
-1.14816411084555 -1.12531618431203 -0.503745115067486
-0.933755739477142 0.379524419453146 0.905139564765468
-0.155980147162875 -0.734892586197744 0.349978297682379
7.616417340136709E-002 0.199917479519563 1.48487900790133
7.148543010455881E-002 0.383747553057228 -0.118224089533190
0.192284854708394 0.971033993541264 0.611616167962719
-0.722008600216324 0.550329233688920 -0.732511510866661
1.06450647934262 -0.688110713949046 0.646634051569543
-0.188987122073770 0.295253341199478 0.888377374947622
-1.96091688338424 2.65442785678904 -1.19652728683995
0.871264275048605 -0.620350389737858 -0.392411997452648
-0.213187570929211 -0.785013841752663 -0.784294317916429
-0.110031552050469 -0.110241570421473 4.878738633855180E-002
0.890521317542361 4.584106076712120E-002 -1.30417288941626
0.163300457181571 -0.150941559726206 -5.822755655489671E-002
-6.000310668401954E-002 0.380101967440218 -0.473317542293027
-9.647039844415581E-002 0.312421364999238 0.853188715731399
-7.334813081013061E-002 0.522051954066916 -8.951720167009092E-002
-1.28769597740504 2.37984595897074 -0.575701162251800
0.941468197265562 0.700638731495976 -0.679870095352741
-0.284241642557743 -0.106143337714859 0.120702589906830
-0.183509966432701 1.57870604015074 0.186382104227166
-0.539678323055598 0.668058322545484 -0.320257199772996
1.38534335756949 -2.909198891583723E-002 0.748439439574092
-0.874142018351761 -0.137863037771892 -0.674860189566756
-0.236901746557085 0.676599256282478 0.769644247333901
0.538023527436856 0.567809160770301 1.31000642401710
6.101411704200612E-002 -0.423971949236323 0.233373689301407
0.384663520957846 -0.312288311702000 0.425913965641171
-0.728788071963587 0.231244512846203 0.918229430287513
0.147462742178956 -0.576262477580312 -5.571200352879158E-002
-1.28636731866175 0.439150340263837 -1.08100984414327
1.313586014469159E-002 0.160422178387980 0.101561381291897
0.936535686288516 -0.215865685979301 2.32728045046357
-0.222102245592194 -0.325594203577747 -0.995167853212048
-1.33254223118620 0.474963432852067 -0.662121359120784
1.77092238432133 1.17320930720288 0.212782099432566
0.825775514720599 0.461617704313052 -7.330483958345635E-002
0.690849097451321 1.525792981116694E-002 0.658726962757957
-0.152702554309024 0.611938690677638 -0.151047808785219
-1.01385903029735 -0.597580899488643 -0.647220302552971
-0.150542164548533 0.563500561326821 9.346244590429926E-003
1.72202945752615 -1.10309991030241 0.164920244343791
-0.687560482650450 -0.694642976746779 0.893582042473351
-0.722404982170004 -0.960070654834535 0.698506281217886
0.364495389287432 -0.229288732868542 -0.636701370697984
0.597563080977386 -3.18250501589026 -0.377958627491264
0.993514965872546 0.826353359211171 0.268789315809273
-0.694108217404546 -0.510607005684830 6.557634466728329E-002
0.486494472369972 -6.359089036612910E-002 0.519860955530845
-0.728043496155775 -0.701310414934612 0.507452137870926
0.187806349947192 0.315707305087612 -0.104565169841801
8.048964011364083E-002 0.271211541736914 -0.345547051725834
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-65.1630141524820 -39.2042593517297 19.4188616788319
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.7427079323640 16.2688666242504 -8.16067598935138
**************************************************
Configuration num. 384
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204798405638712
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.14146372822183 0.636207836482267 1.815881177517987E-002
0.829270394318983 9.01384416048638 -8.048899903864962E-002
6.232267261283280E-002 6.754781233945591E-002 10.5457250850949
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08759316181723 4.01196455907050 9.787061195547822E-002
1.48312155645374 1.44093053723405 1.40163676555044
3.59691374112266 3.65586068897015 2.71194062986356
1.50862915746246 1.53290559716234 4.05767158837006
4.01072201254198 4.08339327478374 5.34446929228999
1.42713686795658 1.50311976118405 6.64276352866102
3.73447239376028 3.68079741901991 8.00177031320142
1.53360178325965 1.53557764103901 9.32930412605636
4.53771216034370 8.63813475434003 -1.834939625569006E-002
1.80068934215642 5.99405732655426 1.41220400547838
3.95303166664175 7.97054805622383 2.67320540746291
1.83390593467566 5.91933924166644 4.12316017287506
4.57627737064619 8.74681161115232 5.30810375109931
1.89202885986210 6.11380076920949 6.64010434324328
3.94974594564617 8.01724414234425 7.91982158885028
1.91906371958579 6.00376692687085 9.44212476213887
8.81410337085165 4.43773720683298 3.998479606340302E-002
6.12784188705043 1.79286441109468 1.40006330008746
8.05930691545068 3.81758765695540 2.73195832480193
5.93786792755295 1.73575043963958 4.19217557306551
8.85401225050728 4.46818274777070 5.33780954454051
6.08469877841474 1.87150343263334 6.61929440004804
8.09711157249395 3.89855092753796 7.95031642689080
6.02789515870139 1.80045955820592 9.44095317659706
9.16072360836998 8.95107610279776 2.430311149220288E-002
6.29269574713858 6.00803691580235 1.25494198078557
8.74443540384460 8.56205391642061 2.71616222403744
6.59969551193743 6.43839114553376 3.90794202903075
9.21473498786925 9.05576192814094 5.29687313157210
6.31668185648910 6.08306807426917 6.46668712240223
8.81800443188382 8.50465720631260 7.96843085834821
6.54923606839980 6.62575262109590 9.17171261359518
0.386242689700604 0.572435257658260 5.43814185991489
2.95742248738277 4.56998218569271 1.32667608293393
4.52626845152673 2.80769792628790 1.30159635183210
2.19364866757624 2.11788150773630 0.106056717867992
0.723602658242956 0.914942184157602 2.75265462110307
2.91517125810214 4.55094779053255 4.12370311447556
4.55631070891362 2.87343083193413 4.15262285727967
2.36485805275930 2.41594787242161 2.74086802357639
0.420401430086170 0.446360818569120 6.333463030789259E-002
3.05937346692164 4.66268425092527 6.63560841055401
4.57929642711419 2.88087257495115 6.62588863353292
2.08763499783232 2.32871611870405 5.35829136272175
0.794835177706019 0.960700604902057 8.01330621847659
3.08028577542114 4.69162122625761 9.47663833700662
4.65049652367646 2.92314172643844 9.47479185638193
2.38985290754553 2.54828015822681 8.03793033739306
0.863275394869253 5.01300489239046 5.35670710237730
3.51478702580783 9.17883486036311 1.35756664074800
4.99790894692291 7.50878537659291 1.36472528063751
2.61620348701866 6.67124088341186 0.128808626993936
0.831309159582960 5.18185060386995 2.79916815045354
3.44700141428462 9.14564390356513 4.06369093353156
5.09694728306830 7.66209464777090 3.99243000768218
2.72227011223419 6.73899143513849 2.73666559297887
0.865381377338240 5.05384177315567 9.006504644920549E-002
2.70049390983831 0.255356002163635 6.65683503956118
5.00723658365934 7.57661653140511 6.59732328365212
2.69038018740925 6.73925945717147 5.35935843274663
1.11710474184224 5.14705895426750 8.06061354613198
3.46043210978172 9.08075946209902 9.22862348002565
5.03978760616605 7.54192832922469 9.25306809971495
2.71515315744074 6.85985144606668 8.05249071552796
5.06386935364104 0.781582591432039 5.35113598150734
7.70230983240196 4.91962533251722 1.37988719853496
9.26731444110424 3.35118612996004 1.38150855858422
6.76308825811303 2.58245053732718 8.873970791943600E-002
5.22203022698979 0.957117268283996 2.79201023453242
7.67613765885354 4.99678851436690 4.01477941314363
9.14688559506166 3.34066804890975 4.08071567336730
6.80786907480603 2.74261298835880 2.71314459753284
4.96068801126133 0.798891947498355 0.101452528315089
7.66458345594339 4.97918489567946 6.66093582359314
9.23150613889978 3.43302518034941 6.65790705176141
6.75558883785223 2.61325628636658 5.29579885679865
5.35724864910402 0.931646054466585 8.07723264701625
7.81543276358808 5.00799102550809 9.24317695989927
9.32854217485981 3.41437662394963 9.37887570208641
6.77262925275804 2.76326045393629 8.00498072473740
5.37127076723220 5.17318116087803 5.30108744230094
7.93300973497056 9.42118637403648 1.27521982159561
9.58267805460778 7.80618305945343 1.34242777171893
7.15954335862692 6.93616063697737 0.102521754174157
5.87688641741515 5.67876306599129 2.77365018384356
7.95788193937241 9.38253390046373 4.09880722116087
9.75056373798239 7.87885611008612 4.02932497906915
7.55864989429327 7.35932671900206 2.79232605918468
5.37965955742287 5.17166422383547 4.745983617598020E-002
8.04549913475013 9.44677254209982 6.58337590393558
9.55825925898800 7.78506365308415 6.52513066278911
7.15235658545531 6.93970353012110 5.34393578565145
5.84907229571704 5.83556356176597 7.94782827231398
8.01306438230819 9.47342553713180 9.43919002027920
9.64439266766409 7.81916663005523 9.48543473320934
7.43708795765218 7.52865645491091 7.96432555058463
9.09957957086917 6.16027852363545 2.81421617850284
1.39084645323187 4.18034439681897 8.02424917689592
8.59478227565553 0.708463857171198 2.72054156915750
9.96120860755700 9.26993521159005 7.96445153380216
4.66202421403765 4.60962191074741 2.75491667173497
4.88878508587408 4.57993467497490 8.05011779011087
6.57485765193445 9.18353087360738 2.87220624287518
6.39097653908944 9.01230306157415 7.96954951759832
==================================================
Total energy (eV)
--------------------------------------------------
-739.536809372996
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25513985230831 -0.346760062993561 0.667193857995285
-1.47559728983574 0.730051878681728 1.29584922197920
1.94832504780810 -1.21083269604101 -0.700089685933715
-1.11374133836449 0.197871101463294 -2.42945752494025
2.99636396905068 -1.25069863561399 0.290379129891243
-0.132123601325325 0.758042033752987 0.717597313234294
2.30858917685512 0.166982076883209 0.935027718631829
-0.970525800339780 0.523058922245716 -0.144359543313421
1.28866828998554 0.610058700676894 1.71785752992757
-0.618946973415666 -1.11172216206430 -1.34956784192654
0.229464094645917 0.709186516051679 -3.786064886416902E-002
-0.780663956477649 0.638128552455731 0.245153730311515
1.09335146327291 -0.935875703071736 -0.127591968409018
-1.33891310652339 -2.06788602285911 0.975297408678726
0.343419049369371 0.590998492409470 -0.240814435159319
-1.55168942612096 -0.890255885813415 -0.240293701183183
5.735067471477246E-002 0.604606546709700 0.869601154434941
-2.82478296051011 0.430638367988195 -0.293474002800126
1.89605425880136 0.290480204452523 -0.378532071688114
-1.31798113909349 1.04647675696495 -1.62125018299793
-1.83053279675734 0.651494142374510 -0.402407788727769
-1.43257254592715 -1.09459887716572 1.97161737370718
1.158057592121120E-003 -0.136705916951122 1.44486979829069
-1.05620559999124 -0.150576120294596 0.143576115705598
-0.584977271140917 0.394003294697341 1.36045876128077
-8.142597539726694E-002 0.951603797061612 -2.19630852496927
-0.708514312013396 -1.48986896050139 -0.768774385157535
1.52938362810820 1.79268742699211 0.961968454161466
-1.51286544398299 -1.73394290637092 0.625404045473767
-0.676031524012511 3.374020764233349E-002 -1.26254974005570
-1.75232136454995 0.151737213505567 0.618332185014228
1.87709411987588 -0.606500218488352 -0.262149629548313
1.32233603503803 0.543195650730816 -0.224015736479729
-1.02725857535181 6.411887368665548E-002 1.07464635502821
0.307506502443027 1.14388002606533 1.40149833032829
0.572730354094862 0.528779745889126 -0.823327244560967
1.52506915586187 -0.793982353155168 0.347109498558128
-0.648024691903899 0.492878221814999 -0.226886803419521
-0.694411111353668 0.603318095133459 -1.676814623066173E-002
0.894230317278424 0.818777267226347 0.269139583552352
0.545289709926691 0.514781584990152 0.610366213075438
-1.00331747886552 0.375010849933224 -0.116578753419150
-3.807095973172615E-002 -0.186085564253370 -0.551744894218620
0.696366658589392 -0.246293912713611 0.599740211691303
-0.315279176763006 -0.240000337868186 -0.435676962813932
-0.190690939412744 -0.764047264610911 -1.65660085937013
-0.695221943876520 -7.957255161970306E-002 -1.50673546496332
0.710950091044286 0.668467415293673 -0.138584948584943
0.337801289708598 0.626131728656793 7.595940931345305E-002
0.500481264032717 -1.64054359056210 0.486148863067370
1.317673932756163E-002 1.970252539758122E-004 -0.484316006031079
0.600294719746753 1.64340481459030 0.736051858121417
4.25644100268536 -0.658529969471312 -0.923534126063054
0.281315997670470 -0.245433442093050 -0.991125398795036
-0.142447319758081 -0.366756321864513 -0.535336474912190
0.406848202311181 0.596824460113194 6.340822100455247E-002
-1.09920277164611 -1.42544878019590 0.584928097904099
0.213692345693454 -0.850297037510481 1.07745720695383
-0.628999014717790 0.782985003219441 -0.172339884923371
-0.566406827432531 1.932191560663834E-002 -0.641719056335688
0.169235457068913 0.689487523052325 -0.873276060330222
0.956790456881820 0.598795379215284 8.052828248103194E-002
0.188927301377070 1.29041792184281 0.528534955408226
0.183046289913971 0.609416132804935 -1.39462891363584
-0.611483814521199 -0.212506028871204 1.12233249357527
-0.112977619722633 -0.157638759743147 -7.132093483887399E-002
-0.952539366921563 0.920312532750294 0.398474358951453
0.235737477711184 -0.177315036930234 0.304451719307399
-4.198371901554502E-002 0.885956806882893 -0.326482346556195
1.52631218995588 -0.709505733553515 0.194598455871938
0.252218628684714 0.501655555412565 -0.202914763045172
3.652696934361021E-002 -0.976794073251950 0.271730528338508
-0.714171748433653 -1.86044725750448 -0.313726104883164
0.789849031156995 -0.747796407029458 -0.823952602251334
-0.227752965188360 5.432798607737256E-002 1.08475311937250
0.561685890496259 -0.170845346433831 1.38014627406098
-1.62881570557750 2.09853516186111 -1.10114957927496
-0.420135591249685 0.539156853107677 7.477047499660161E-002
-0.353791376931729 -8.457978199209523E-002 -1.29756727199282
2.00114765182486 0.354403018168813 -0.324717003837146
-0.338986287961189 0.711037063129242 1.18326916341989
0.291098636036847 -0.114290239358909 -0.512745794114247
0.987102546130813 0.125538626902540 0.472621102304008
-1.53943635393971 -0.276650652810540 -0.127998889635307
-1.53573338457865 -0.690720228126851 -2.80517250738510
0.180071656244868 1.10362677891975 1.49071883586893
0.114818475297255 0.645452951449333 1.47024853867245
-0.628620862674929 -0.776042148535137 0.202035025592950
-6.864521138452397E-002 0.257115607057069 1.47468880777942
0.538579287293316 1.87522884709990 -0.960073174489472
1.79037331864962 -1.34962150864908 -0.521311559220910
-0.356947276475474 0.810942149131341 0.593105896467667
-8.162975333686608E-002 -0.446686891900639 0.786283260029122
1.45180879867716 0.334549020143385 -1.33498315979168
0.562822600074228 -1.44962651040084 -1.44913111608582
-0.268493196735285 -0.649932137871425 1.48550958923022
-2.56601763105479 1.13446147541052 -1.065210274869137E-002
-2.160712697502516E-002 0.323937928906464 6.807619235544379E-002
0.618073798371343 0.363588716641691 7.117428233984661E-002
-0.224165517590581 0.303429522953771 0.183965261283899
-0.871187503428332 -0.788504735602929 8.026671132554565E-003
-1.77883130006130 -1.23105182625736 -3.773393212530310E-003
-0.147358629123069 -2.12191232476328 -0.585034168083128
0.862402317165797 -1.70159286640167 -0.138337935581565
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-66.1878081140735 -22.5257027275590 41.1285166592007
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-34.1623981335375 23.9543711506932 -0.880098980344662
**************************************************
Configuration num. 385
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204798405638712
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.14746265533343 0.650961784295154 9.126803670559236E-003
0.828393912607532 9.00336356395521 -6.390546823053565E-002
6.233409177858686E-002 6.756018888932253E-002 10.5476573414903
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.14744401873135 4.00068155744887 0.157692191913330
1.45483241458853 1.49291400552023 1.43488280400784
3.61614516066202 3.57184735990803 2.63004802881613
1.54252216741275 1.48356795617192 4.03210395416309
4.11098468180226 3.98145499180410 5.32168499371455
1.37509963549054 1.49221814002765 6.65544885367713
3.80696951030840 3.61991382076304 8.07650979608707
1.50733693529448 1.59674622455814 9.36425230746476
4.55061096809269 8.55603735981936 -1.070810695601939E-002
1.80814498811667 5.90807843592890 1.33695371223809
3.96770628624443 8.02948499628333 2.69914416138907
1.80119582210369 5.95784869236496 4.10894652629170
4.57580080127360 8.70504416241248 5.40911670157669
1.86495297420725 6.05674113929659 6.58833660677853
3.94848392091474 8.04616097737084 7.93370161856835
1.85236915643322 5.96990021286742 9.31891866720393
8.84337506716393 4.46834754361949 7.537394176915381E-002
6.04476798849105 1.81152383304131 1.36781897065732
8.11095314856150 3.81851848131595 2.75753889019641
5.90073052439027 1.70875962087348 4.13483964062025
8.81963085961590 4.48286407790703 5.41292507932177
6.03463028605128 1.82347656576972 6.66773418182455
8.09936439299441 3.92875940155700 8.06393880886241
5.94863754730405 1.81910822635372 9.49369025840148
9.16487172085281 9.00737719038402 1.789233071855164E-002
6.27345504027543 5.97075854071800 1.18555533537189
8.68094024900062 8.56278975112305 2.74895142926422
6.61454730521519 6.44223215682183 3.90970655259174
9.15797965827860 9.06835646319492 5.27926434535190
6.26034094615171 6.02424199597965 6.47393891040823
8.74253254721872 8.51264614888684 8.00183376556801
6.64387426039684 6.64205812049986 9.10733145054506
0.471888079791250 0.543627138745888 5.39706095733241
2.85413695889415 4.42244921353818 1.34428595730700
4.56836187439700 2.75875755355235 1.25688149888286
2.33728385868894 2.11007701178388 9.016995116034539E-002
0.888347520968082 0.770728495597177 2.72260933641045
2.92010691130367 4.59422757486425 4.07419929565665
4.62213290000684 2.89163420522006 4.13279813867363
2.43642872920993 2.38334692413106 2.78241988790508
0.435079003314878 0.528848423621324 5.170394904854072E-002
3.04557479938583 4.67674140928294 6.67076385504353
4.65499337493494 2.81565351813842 6.69455326421381
2.15120194885044 2.22109635351833 5.37001462195162
0.849733093852519 0.914522802333751 8.07802138435116
3.09497257076324 4.61765523467244 9.41086877516014
4.56261096732005 2.80508843410220 9.48901236081261
2.43107136599563 2.60363401196231 8.02510561751768
0.866982538854927 5.02445806792411 5.42341075585504
3.50113020979783 9.05585287901258 1.34415073565178
5.00087603909191 7.47093165572670 1.31614039208970
2.58249623691226 6.68882064079053 7.632891156671984E-002
0.809059999460251 5.31464003392302 2.80223695299967
3.42563214565741 9.06618289840740 4.04215824405538
5.04989530214783 7.61721774300200 4.02067894354208
2.69987796422974 6.78546333902332 2.64196454784885
0.794475305753134 5.03452457778526 0.199746653433960
3.48846357934841 9.22560529087854 6.70658257067371
5.02790663047979 7.63697217225446 6.59731294098015
2.69537626956209 6.67174736158149 5.32159586081765
1.03315391157811 5.04644872480729 8.08878377873545
3.50484991784816 9.06320274571273 9.28987119932612
5.09698746318163 7.62782260915082 9.20880624784406
2.73153489742361 6.80799477081597 7.98992387252277
5.06262720479490 0.765617715059492 5.44310360042689
7.66771848811177 4.89155091098989 1.37752333406813
9.21509278351881 3.32588170199372 1.37801570960872
6.80545564824562 2.62622205329747 8.960781207960990E-002
5.21277200382788 0.942514523485917 2.71858204298096
7.77503752386147 4.99008833783223 4.03047580778663
9.25415364342476 3.38896206833983 4.06633151430202
6.80328918040004 2.66760268619534 2.81838491545133
4.87090815560936 0.738463853978328 6.075428511390694E-003
7.67986322497724 4.97205404973877 6.62592141229142
9.23676464179912 3.45191179629181 6.78794754263786
6.75876657444838 2.63227389091553 5.36096938091705
5.34959229585405 0.928615188048100 8.01419773597918
7.82922836679151 5.10299703847876 9.25250212036248
9.30089790777328 3.41297344044984 9.37355222004875
6.92764291702152 2.78126898293131 7.98430489647046
5.27723642234491 5.19378349790453 5.34864920407758
7.93011582560947 9.46297518366340 1.16777228373026
9.60892419878664 7.88402821276504 1.32688838958491
7.10182711520592 6.84866117757184 6.474941874016106E-002
5.81590458040564 5.71565705471368 2.69381918370895
7.86072219520145 9.36043650167242 4.24629260842944
9.69004651410827 7.94934385928535 4.10678798772995
7.52125066141462 7.34685894687037 2.74710177922787
5.27205665604719 5.17483814833348 0.117957266874499
8.00985621466472 9.49506687259865 6.54294096871733
9.64807774260405 7.79519581731063 6.50957056966596
7.16909692677750 6.93670817944976 5.37257667039845
5.76248023102933 5.81997137818198 7.97904062295852
8.04829152918524 9.48077499604241 9.39666436417324
9.67050784804487 7.74373907719058 9.33463765909022
7.48931763394877 7.46440385775901 7.98415975697897
9.07768614749136 6.26839790485108 2.64752444919561
1.52002343851625 4.08508436857877 8.06562430792229
8.40735883272152 0.810575830748829 2.80521221354464
9.71684149931721 9.48068810359458 7.87886416108185
4.76122094851650 4.44899239375551 2.68349519489109
4.91055548557590 4.49480812028901 8.00029670425768
6.29774913893931 9.02859512069693 2.73114114532919
6.60715223764928 9.01224291547785 8.19070752177314
==================================================
Total energy (eV)
--------------------------------------------------
-739.661040425028
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.07533817861070 -0.396186668087104 -2.00543432136789
1.50307518831144 -0.441324241681865 -2.05697669858324
1.12797208083660 1.24174626045777 2.23919463089188
-0.998518249242615 4.217112013672383E-002 -8.420364525951347E-002
-1.34183881450628 1.18410563375781 1.78322975126907
0.306152647772915 0.350346921312524 0.912067886341387
1.794627830309847E-002 0.976099534669031 -0.863398972343030
0.971970295962435 -0.826002822332314 -0.229203912582254
-0.559979026450677 0.436429812176980 1.50501584947715
0.297937249096646 1.43928155369017 0.362158551053540
-1.18767018811624 -1.38457215696053 -1.14947343860249
0.670901979521083 0.240501037157153 -0.252228344111035
0.162622369946974 0.384133678674933 -1.91785481909804
-0.238090961753035 -1.94436139092880 1.13247865523455
-0.478382662516185 0.130886812679605 0.596844040696685
1.24983599350493 9.085095489119911E-002 1.39080891596154
-1.39264744717984 -0.285788226538764 0.147935774985678
7.042780427601886E-002 -0.107296306885480 0.370395494198309
0.209873785934574 -0.674781941379412 0.399214512873800
1.35832428180868 1.63816567174502 2.49526872920135
4.351330623809949E-002 7.979296337838834E-002 -0.671472988049978
1.28839379487940 -0.153462556810283 -0.530381449204578
0.879643080217899 -0.330934834992249 -1.11622676426332
0.400635076011723 -0.788441749371739 -1.72500606690319
0.852702323949236 -0.550710489299491 0.873800879857918
-0.977663963641265 1.38287502018223 -0.326322750888705
0.307365381018139 -0.361803553854463 -0.955651444587959
-6.834485026134851E-002 0.622481758598233 -0.600456126278397
0.224997766509300 -0.517036812409172 2.93253255464960
-0.138301252053826 0.534809252888220 -1.50073859712702
1.66076451314381 0.776578699185894 -1.70222762536335
-0.892746700530153 -1.39318657114309 -0.509223175123031
-0.616902089563831 0.152845893603111 0.141742487863809
0.202320030532421 0.724582882590085 -0.321609081131003
7.515627750149673E-002 0.577114424026357 1.76274679060801
-2.27996500369631 0.161068250339556 1.10156792399733
-1.60621780012846 -0.766812293241065 1.00269701835654
0.785651226485015 -1.20546098108079 -0.417943124235842
-1.08151358444186 -0.553093702899618 -0.166317183024677
-6.065933457180400E-002 -4.959492415759182E-002 -0.692948912634898
-7.823626117815798E-002 -0.203452187088820 0.609834949688145
0.852911823060140 -1.42484707915716 -0.831713646694732
-1.54477994030185 0.945424791764153 -1.26992409371810
0.556926169567932 0.401748306911248 0.508190837467578
-0.368405005980555 -7.468089680171464E-003 -1.05964370510678
-0.230282763307714 0.239869490775464 0.690732992957252
0.364253021864912 1.65549366420970 -1.01003556618851
-0.912417339357968 -0.476098843876710 0.392864100485741
-0.399891340018271 -0.278791051565432 -0.847458593415704
0.268633920402955 0.653775372696606 0.287499756617056
0.697132101340917 -4.785443304315463E-003 5.767671935621742E-002
-0.501819906369414 -0.945423910118918 -0.542143901186418
3.30849080443130 -1.74806629625169 -1.11388408290305
1.33408799959437 0.432847667311019 0.730687458015014
1.25426197911253 -0.209780495530450 -0.492442359833181
0.184238692665378 -0.169431079861433 1.00187518647203
-2.243932354198494E-002 -0.693665529511621 -0.800819663735073
0.708259397571066 -0.532553069084982 -0.854501153765981
-2.426530304699216E-002 -1.30154106046437 1.06284305671213
-0.335353288793220 1.12567552170292 -0.494380735243650
1.49909451779598 -0.699712009675357 -0.857992257216444
-0.415367104558074 0.809389124599424 -0.536291298434326
1.56029472166503 -0.754818546761148 0.266048384943401
0.226503478379723 0.865250421472971 -0.629640046611530
-1.79073416390434 3.405654963728416E-002 -0.874016864767398
0.276507854976584 -0.428353309739090 8.996629557533208E-002
0.310146522615902 0.591465239640109 1.03980822619004
-1.58737022280184 -0.953636772113784 7.464451119974516E-002
-0.597852472315633 0.807612390416393 0.222286764280261
-0.693973115888914 0.381921399561729 -0.553199534380069
3.504111773734945E-002 -0.244718757013399 -0.241654632744913
0.806957595591731 0.194223324112773 -1.46754527574887
1.86627670012051 -0.310966771148027 0.752382758929335
-0.615047464727943 -0.190336789548897 0.829610785372310
0.477266962673074 -8.034235860082615E-004 -1.08106626734747
-0.847374207157566 -1.28902010228100 -0.335061467375679
6.242881234240203E-002 -0.928490112055960 1.86251311560991
-0.225977866608762 -0.271274499138822 0.336270780041596
-0.551225841286426 1.37472433165881 0.326462829387805
-0.961911817647748 -0.980309884905314 1.03875219334920
1.20482352409790 0.602746483891606 0.560801201602371
-0.308185055313491 -0.173944575908584 0.809228853134822
5.293732849427150E-002 0.500874465528804 0.202144802140534
-0.103955074505019 1.07168679389771 0.279919394963146
0.311104588214697 -0.236308642321399 1.01164361939085
7.304710135212185E-002 0.196655245865567 -1.84811185051282
0.317134879552632 -0.256457880891896 -0.786730388155131
-5.802418868895383E-002 -0.110057347586542 0.463732812863688
0.514199653333972 -0.374462957011396 0.547803709813767
1.17836235621833 -0.156458866315386 0.539062806016345
-0.115831678704658 0.263944656482377 0.900885906585932
-1.39053626318401 -0.185221960150366 0.205905134820149
1.53858502776207 0.466066429590937 0.316452533108733
6.854912469494451E-002 0.305755468459539 -0.537578263244482
-0.631638312427149 1.20325129484772 0.759620676000653
-0.478840546740915 0.154356987705451 0.147694793784690
-2.17566846281659 0.832683918498293 8.236922081438221E-002
-0.757617266913658 1.31902659485309 -0.256930275458889
0.704938894030729 0.737445579187478 1.696905313704902E-002
-1.230583343098706E-002 -5.922265198207597E-002 0.365797526128835
-1.07249247768531 -0.482959758655121 -0.299360084969750
-0.740832539763312 -0.901256279433671 0.533317329133878
0.311377856462586 -1.77999910167829 -0.362303407745854
-1.04535896643093 1.17252260103620 -1.28317648487134
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.0158878823550 -22.1371252884716 31.9352562582534
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-37.1504961051803 11.8834552179202 -6.35641937785578
**************************************************
Configuration num. 386
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204798405638712
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.14711296755572 0.666646054047187 -5.827387067768738E-003
0.828150252521716 8.99969963932577 -4.631323976519236E-002
6.241138252322005E-002 6.764395969848651E-002 10.5607358394165
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08105650866116 3.91806485486143 0.105263502520640
1.42422374061877 1.52941008347339 1.45006450788226
3.66939534255445 3.56346539548690 2.72426668544312
1.47948383758005 1.52446672552649 4.01186317406597
4.06088436830637 4.02314904524054 5.40729586353241
1.40177987378621 1.53004555486160 6.68428618026344
3.80036416946130 3.64362313367688 8.09664096451348
1.52344029048627 1.55931327152506 9.36557254302864
4.56306304416486 8.53189064150906 5.309797780059096E-002
1.80818442621842 5.96298755317731 1.34940804415741
3.99150264373075 7.96701459360660 2.60126494634990
1.87794265011499 6.02576266731074 4.08944533820547
4.56560224065724 8.71138655917409 5.32685580756827
1.88653355173523 5.93769066691639 6.61665234314764
3.97464335283346 8.03574217851908 7.96730732038110
1.83291232846903 5.99277482128312 9.35116842473602
8.75478891089634 4.44201054463647 0.100276004027982
6.03883957881473 1.85697861767476 1.38631306733256
8.13930032202331 3.76291418270064 2.76472439861881
5.89624831937102 1.66842414664277 4.21652747894347
8.83928621284147 4.46575176074241 5.44267646596305
6.03881343148869 1.83986225017700 6.68812275464767
8.16063383954831 3.95374762236985 8.05556401546935
6.02994551519921 1.74502795590414 9.44876259419495
9.18365373392867 9.04612997404960 1.101260146620042E-002
6.16980212645790 5.98632557618181 1.19890858501176
8.66015168249285 8.50141366350668 2.66576320338061
6.57857807749589 6.50985877095927 3.97394305515257
9.17773645782199 9.01204081075218 5.39576979133909
6.19834731521059 6.07231208425852 6.49015099477322
8.77715877976265 8.52581772220722 8.00588140953027
6.75063466053813 6.56371337537235 9.13911323225418
0.505227214123805 0.512829260717153 5.41781056086154
2.88033764816026 4.46102048616579 1.29623085216150
4.56827876227952 2.77767824505767 1.41830659355646
2.24122876168750 2.08406008185823 0.156244999469729
0.838810821463620 0.714003649181671 2.75481409466700
2.93793305764396 4.53990559417934 4.05614421681394
4.64301700626882 2.93603644010759 4.09759066296353
2.45329386654676 2.31483724746572 2.76941715195222
0.401248040547886 0.549744092683318 9.004696843909492E-002
3.04721503962400 4.53682690115296 6.64244621386042
4.53837215129614 2.84295502411038 6.62510036731036
2.19676422058921 2.23001358596362 5.37741318297185
0.833617265901232 0.989863538386764 8.06186748033547
3.07480665268424 4.60769996525351 9.42805439380982
4.51659397903783 2.80021449741302 9.46655245500269
2.36356314261914 2.59147653888275 8.11423997807281
0.824051782337113 5.09344869156511 5.37078074101496
3.59710176129646 9.06363940468332 1.33844981511093
5.05896987651917 7.39820328655703 1.31650344616111
2.56488921233816 6.65868702860249 4.818684090394357E-002
0.863945348358957 5.37419369104430 2.76870179339146
3.57806930371752 9.08336479472396 3.97579087882892
5.16326059735393 7.55843405751649 3.98094787885539
2.69415066057729 6.89109851835427 2.71339870908860
0.793210582447796 4.85857576739827 0.165553563188621
3.59633804774203 9.23590528122286 6.67997739982543
4.93911946721593 7.52239644901753 6.63269101365327
2.70842324382980 6.75294693411858 5.35582552482206
1.05030295423455 5.10392002419782 8.03469138930152
3.55220207774184 9.11526707502715 9.28907545633474
5.21416667165816 7.67176045442552 9.18033123796363
2.80841412229440 6.76499720887162 7.98136848172588
4.94530261916974 0.796312545313731 5.40269898954412
7.64874224125359 4.79828869144341 1.29843899040848
9.28169390284109 3.39320042389993 1.46542721090769
6.66568449761902 2.65479698713312 8.144765883743002E-002
5.23743330605436 0.817584766979907 2.72105315742878
7.84656321470802 5.01295773728639 4.03729415663817
9.24260865498653 3.39730360976077 4.09885696034761
6.86154623847244 2.62292779704638 2.67232676731584
4.99636421037022 0.707949586431588 5.210709413045040E-003
7.58431119303427 4.88477560237737 6.70338092664381
9.27581181060015 3.46860688472383 6.73337184828517
6.72153339999614 2.45528649655540 5.35536121460855
5.30931827976648 0.945362391740515 7.99668948884899
7.77205713998195 5.05571588687766 9.35249011523672
9.24485010247851 3.44227401647098 9.35225808955373
6.90256072953466 2.74098906033732 8.02797521906112
5.38167407054368 5.22016981243106 5.32610731022617
7.94201863654131 9.47790427001938 1.16484573305126
9.68552951325022 7.87912673083971 1.26735994066435
7.06238203512150 6.97644043103948 7.420317442285798E-002
5.84346285787658 5.70034934182076 2.71562100712362
7.89700892793432 9.44268020377255 4.08817847422880
9.60433569211608 7.89374469086862 4.11301467778022
7.51600616946720 7.24707003054187 2.71240129061759
5.17693661520171 5.19069533762271 0.129096765485071
8.05889610387814 9.48678612109684 6.58855281202069
9.75564090017579 7.80263622601776 6.63005628893126
7.06948098431670 6.98633643604225 5.38254354099655
5.82661952714630 5.76103567870838 7.98344728227562
8.00370483334657 9.47128485846438 9.38554639841343
9.58381943552916 7.73156307751364 9.46376238953292
7.44929566742484 7.40910519983525 7.92292254642688
9.09072084608104 6.19964573367606 2.99452874168584
1.44731047931047 4.09574200797712 8.17604284433694
8.45192543648104 0.793853127176325 2.59916650522591
9.75777509375001 9.49387613907072 8.15241223733893
4.70549710619649 4.55452794288167 2.73625268134426
4.88981449144020 4.47241365898027 7.99100828049321
6.75436362059853 8.99939588836111 2.74759408280664
6.60296076342869 9.01936630180485 7.85636821735023
==================================================
Total energy (eV)
--------------------------------------------------
-739.334541299035
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.743796942135481 0.960566591654460 0.882753648548323
0.609575576194401 -1.38506575591096 0.771552166244460
0.690769589518872 1.56411175702706 2.012547184025314E-002
1.02032423859270 -0.812000916188365 1.18888755040706
1.31358295723430 -0.225738357829514 -1.93458958826556
1.97931199897776 -0.421421388436265 -0.943592583153442
-1.30439158922897 -0.853091171766418 -0.392180489137811
1.09079337403873 0.106348449541665 0.946544143679520
2.34189222279254 1.26746324052559 -1.86272828525960
-0.758824862042501 -0.888557924173320 -0.455190145230140
1.01907706360029 0.594694647065991 1.91913832640777
-0.110774185276435 -0.312828090715010 0.126767853943797
-0.184258783543666 -2.06786161211345 -0.115466932146009
0.412817004513781 9.036924640189579E-002 -0.239799484757328
0.547818855736393 0.171475961119803 1.288576471395812E-002
0.715128400145509 -0.743562618008765 1.00913663350558
-0.195717444807455 -0.352204607131078 -2.057026973674408E-003
-1.15358665149673 -1.94709188589570 0.120009561427652
-0.960143131060737 0.721404908047697 -0.454955641022597
-1.65395903917816 -4.391846739616190E-002 -2.61947540922483
-0.850370395583837 2.06424406504924 -1.84078345946573
-1.04599586255928 0.278721989359873 0.801653713597336
-1.50521214910290 -1.11525877593331 0.194491833065444
-1.52363223007015 0.287331769935972 0.130101593148431
-0.706587037792349 -1.19363197760947 1.13780885637461
1.03547408727258 0.936980799375328 -1.60916437576728
1.83677197989406 1.40325493655275 -0.271219335743609
-1.25973295148099 -1.59877399623121 -4.33192823359292
0.769282402392771 -0.218790819971578 -1.56321629886367
0.172262304896079 1.23846588835807 -0.651721464017618
9.502524973369765E-002 -0.977703253887731 2.483676798976158E-002
-2.19741949773371 -0.689906063036403 -0.728354763317344
-0.828222296315830 5.401344610756832E-002 0.305838209679800
-0.102479598052683 0.277178203429938 1.39189895032703
-0.222223114458812 0.355186879966164 -1.17743376151791
-0.635885627115896 0.976920519694758 -0.961682853195710
0.214397603409075 0.486089352190217 -0.416773458195155
-0.481672122440248 0.728178812619859 1.39405288519911
-0.303062944299173 -0.989115021506909 1.07860549501750
-0.318046410215704 0.940446293939942 -0.316130853575766
0.498683800514390 5.504586148665557E-002 -0.249588821802155
-1.28758166293274 1.47482433369977 8.664212809785575E-003
0.974892102911977 -0.317171439135514 -7.676861280243415E-002
-0.637494026308839 -0.130634801376327 -0.201990988829152
-1.19495041204237 -1.77257781264005 -0.852604880587127
-0.616834234190050 0.266799035782605 -0.663951753857524
1.04114038068210 0.233053802069572 -0.366068071016106
0.481308295389788 0.744147518876500 -0.520374772954689
0.225161029020648 -1.19323822263940 0.668230012540364
-0.833538574966092 6.414757269641158E-002 0.614041497485688
-1.06971269475250 0.903481645756643 -8.368762731721933E-002
0.392058060296147 0.304754590547128 8.301905588753242E-002
3.01835814452898 -1.56441727786795 -0.136164962890281
-0.475965960879136 0.444090004578121 0.420944991867237
-0.836700637257927 0.781922479856162 -0.164021978633132
-5.900766125728717E-002 -1.38931485014823 -0.359613724290687
1.28660167091464 2.02027648511073 -0.648670632520898
-1.07003772307442 0.210665032172120 0.501298684858195
0.983862299685637 -0.150516831909867 -1.24105521242276
-1.02684190000291 -1.10570978835212 -0.145226748654117
1.07979244052128 -1.67822237554799 7.521243669464162E-002
-0.717145001559143 0.113218686244489 3.522042897695989E-002
-0.819836700706786 -0.142941046325711 0.904936171086657
-0.953916163221891 0.324365847198891 0.425361921462286
1.14718044554495 0.270812382230257 9.590557336836963E-002
-1.49124273766153 0.838948583070409 1.61303428187683
0.208684870611942 -0.396114907446567 0.359087926548107
0.130048392842486 -0.691543929714398 -0.870212929142045
1.64729191001679 -0.678332965329891 0.330033604498434
-1.11256773286648 0.168535127426592 -0.391346976285747
0.738859264207334 -1.37224973189491 -0.345227989697396
1.20689679551512 1.25014472412604 1.50343584721972
-0.631979356178316 -0.316460722933427 0.965222647516904
1.54629681040503 0.171718335036461 -1.33905082675816
8.385420331785744E-002 7.043760646880257E-002 8.574351647676813E-002
1.23588240310498 2.11935991536003 0.649674740116229
0.670780403902752 -1.11212766693241 -0.283213870506453
-0.485329382297084 0.526846274964083 -1.39899671700073
0.172564066681381 0.244393386174139 0.546426155588151
1.509584099374345E-002 -0.228583378999528 5.898591804481571E-002
-1.41947381785393 -1.23770168787780 0.361942585641646
-7.125942965329177E-002 -0.726067596154918 -0.335614074624210
-0.708619412346328 0.499910925764375 0.725193260278675
-0.298759110334585 -1.15539373789534 1.01741144145660
0.849317403024141 -0.578508209323157 1.66588138779138
1.21392046390517 -1.13707830528835 1.96945976709403
0.746351331134979 0.640022380569832 0.577211465294945
1.09400352003185 1.58147975204103 0.534578681735395
0.574567112447168 -1.10080999586376 0.238281481264027
0.576785014182490 -0.469700933398348 0.328611048745532
-1.23190476047287 1.08476603823972 9.844570140061402E-002
1.08571794227725 0.435725947584300 2.46946838672663
0.702320581805654 0.205081119651209 2.23600708189127
1.22710698952622 -9.770975733500799E-002 -0.337970842545493
0.179146927301649 0.445334620079403 -1.09634237485809
2.11557142242251 1.87346117194096 6.687989133319112E-002
-1.43849229330568 0.266796858438181 -0.372108339740889
-0.418358746836017 1.35895557358360 -0.566574696880170
0.122902975432553 -1.24766954063688 0.684664505018046
1.512734259775046E-002 -0.255944420676822 -0.295188418662370
-1.18316873398212 -0.553613488235833 -0.450100959755881
0.149480815602431 6.324801065658224E-002 0.323334249465445
-2.85865401439215 1.37033801458892 -0.437270004299263
-1.32378511652993 0.682367675270946 0.409030442621524
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-56.1967245057465 -38.1264143599133 35.2193635698695
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-40.2326674481400 3.79340959455138 -5.18813238492044
**************************************************
Configuration num. 387
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204386432118607
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.14355065437353 0.673131860783562 -1.091899370939063E-002
0.828114239818931 8.99863838932294 -3.472107527444514E-002
6.248940563453694E-002 6.772852427603746E-002 10.5739382623509
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94657502767058 3.91389152182844 0.112812044591148
1.48852572982196 1.48008711425831 1.45708441448616
3.61091959494110 3.60991469924024 2.76555636030933
1.43044024262614 1.48545077048774 4.06960341206345
4.05275155257297 4.01283676834763 5.32475646580826
1.48394919181119 1.52389514509974 6.65260208165603
3.73708660896228 3.63412983080947 8.08086171850926
1.57055367210346 1.56391654175466 9.36171400746479
4.64640214208373 8.61446938039355 -1.674390212737832E-002
1.82598104989067 5.93391658073180 1.39514489464413
4.01547695829938 8.03322933376434 2.65767102717790
1.87623167609786 5.98245566504696 4.07405678299150
4.54900776346799 8.62562593880128 5.27571144059152
1.93068818742875 5.93172106268411 6.62466344198953
3.94338098535212 8.01293873531367 7.94725920499602
1.84220162413650 5.95325077578348 9.46348578899354
8.68761148518076 4.45241829866668 0.119397453234792
6.00310231280946 1.80149529724711 1.48998797563089
8.13099287719892 3.83568425625375 2.78484806707506
5.84272594947679 1.69823900704085 4.22202010322097
8.86940352051857 4.59401942723722 5.32577534951480
6.02934482541443 1.90834618818062 6.75194625631681
8.08375167593857 3.88154387125368 8.01735626455628
5.94376801238920 1.75007067613742 9.42506270425819
9.18460180100828 9.03950590826018 0.119535096239585
6.16568067020775 6.01226156429199 1.16804868103528
8.66671392809208 8.55166966960136 2.62658866466713
6.59122732901905 6.43168192747494 3.90404553200893
9.27748254169298 8.98205808338293 5.40954599039536
6.19792033907195 6.14279834634425 6.51762235480600
8.80892118137857 8.57746056641183 8.04929730282928
6.76596001169549 6.55381667239754 9.11128703295511
0.471644262601999 0.507997397841065 5.43139960684050
2.88751494249047 4.49291563440153 1.43932576880128
4.57072450588030 2.82551354146649 1.42561277489128
2.15582048860432 2.19919694087691 0.124356775806482
0.800555953848376 0.728402372343323 2.77977362861703
2.85897809219749 4.60631429057688 4.14789241660657
4.52881745252611 2.87459254384034 4.08381347206498
2.44468381512636 2.31098923963257 2.70860242836335
0.399386563445972 0.591047899449481 9.799574399301737E-002
3.01921060812152 4.62312217410324 6.67126174271844
4.50738034797981 2.81078551926672 6.57462404498392
2.26378115818371 2.15112551121973 5.33912039611247
0.810997664698020 1.01713958774183 8.01389911903962
3.01821749806613 4.60032431593223 9.46121936726059
4.57032187878264 2.81052739491162 9.42022509465622
2.38718849357398 2.65757881651200 8.20161950217120
0.915619395476605 5.05406660720354 5.36857376216640
3.54529209654494 9.12281728571227 1.35491840925946
5.04599285087223 7.46662221399234 1.28630638507952
2.64326943659903 6.68638465930274 0.110716869695037
0.909050713184136 5.28493040136202 2.75875795332286
3.59352115979448 9.13082761199393 3.96341673251176
5.17566626705105 7.57493793376001 3.95182259953238
2.73829058983185 6.85590026458488 2.75666602970735
0.863814732882848 4.99234757941050 9.188069114405149E-002
3.52667839851510 9.19616894835493 6.70419058227247
4.93985629239529 7.48577207658800 6.56165017197102
2.62243359094219 6.76764000845792 5.34370618850987
1.09029068302403 5.06869590072122 8.08334805318830
3.50513608351327 9.14396760811111 9.29583157729270
5.23385058214538 7.75755720990173 9.16710690377372
2.77054141769324 6.76908770514076 7.98996608115466
4.89593404978883 0.778376887984654 5.28735973596186
7.52311471089150 4.82585667859365 1.35859187072015
9.26922727686839 3.46916635368333 1.49858352799077
6.60605889033642 2.61448200837447 8.750493078510747E-002
5.28092593306606 0.839945667390689 2.75579073780501
7.83518161130988 5.01413848565243 3.98599972740323
9.27540927418226 3.28357397567035 4.08415042798171
6.99132235333190 2.62170979802818 2.81999798435720
5.00986187364488 0.712073329601215 7.169007246936973E-002
7.58213445903334 4.87443450282008 6.66446679459331
9.25014084786718 3.48976033043696 6.66375193992671
6.66649680591137 2.57877087635867 5.34827971192545
5.25561063877792 0.847450040885066 7.94798749129046
7.70791638237140 5.14323995681505 9.31088505578809
9.16196861537984 3.51159234044427 9.32744698882136
6.81661968631221 2.67032856574456 8.02412241419994
5.30895823001509 5.12301252012661 5.35935740006939
7.96739943058741 9.46435640710499 1.18562999222091
9.63104571424128 7.89479177786725 1.31799224567060
7.05220177981760 6.95235152203138 9.768382809460623E-002
5.93410722049954 5.55401142772314 2.77674925304288
7.93140398668348 9.45678591595689 4.13043517192441
9.60299014437007 7.93296094435272 4.14502052428405
7.52383912634395 7.35939864511893 2.73822578038985
5.13666289825511 5.13030425380160 0.186085948855383
8.13700619356586 9.50106022081606 6.70679570842279
9.69852984293925 7.76774375410629 6.62690302876842
6.99410981686345 6.99398504609978 5.37667577111523
5.92502111120037 5.65512085355098 8.05677202123777
8.08728031448613 9.50676201829868 9.36978289679606
9.56217781219271 7.71714603336260 9.50506623705131
7.40305804877283 7.54998965275522 7.88287996216357
9.14420337816295 6.16724135181194 2.79651285149288
1.28230610314044 4.08945400547082 8.10835310317225
8.47371361635862 0.797483952857111 2.78482584760706
9.85197306949226 9.42362158378080 8.28536333971222
4.65326052471739 4.57270428977116 2.69599068606572
4.85217499565405 4.44780508684549 8.09925597386395
6.71375466810840 9.04311551293730 3.04690175878480
6.56657158814508 8.93174684667638 8.00614762887268
==================================================
Total energy (eV)
--------------------------------------------------
-739.230074868206
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.93756980753426 0.333171818732091 1.18208356917100
-0.527011752056016 -0.767809193844069 1.07811493291289
0.947747861494169 -9.215295301984018E-002 -0.761143423870369
0.901254499823181 -1.09975212526709 -1.11774141507056
0.571326111074187 0.100384709092777 1.40176240499452
-0.756557804822993 -0.310149273189223 0.556885574323776
0.306454155648561 0.249872883503857 -0.772689018465589
-1.06057079961569 -0.409281048859889 -0.862782886800105
-1.05068682149881 -0.445507928828548 0.467694675048422
0.482078188928268 0.554275835147958 -1.58556920141619
-0.155747733381990 -0.209237839421193 -0.405152240417777
-0.741821602817098 2.06334937688829 1.23498318315387
0.760101661194323 1.272527334010842E-002 0.699982751962467
-1.23792119984525 0.759864473591259 1.10326378893549
0.260487511848678 0.587230683643887 0.330322734460079
-0.210183531427286 0.170058261136370 -0.708146558791909
0.612711363540740 0.986781913733481 -0.616059808935447
0.723694706013937 1.03402665571068 -2.58169646134512
-0.167722385871810 -1.78097969665014 -1.18748545534635
1.14591990142221 0.149071719412547 -0.138760247201988
-0.981180480877749 -2.02484734604717 1.70052039490950
-0.429572443362321 -1.56764641296320 -2.39612004248812
-0.286393507426080 0.621331420615131 -0.453377744647560
0.550453590766187 -0.252549465078630 1.57123830312771
3.774318405272917E-002 -0.318004767615880 -2.65932809148544
-1.07778679200562 -0.556305372162266 0.585396651747604
1.23606877883386 1.46534694874464 2.01276939499352
0.326121292067393 1.77081552025576 -0.457173863984798
-2.23012297784048 0.331085427321721 2.055405225769340E-002
-0.897110721056484 -1.62876597647667 -7.330333622245219E-002
5.067739696880281E-002 -1.16916781282517 -0.267168710059869
-0.459294008862867 1.30544733874108 0.330834601570186
1.01960249347349 0.713262906175577 -7.474151607605296E-002
-1.18071909410338 0.455006703780561 -0.983430625923855
-0.483812477523224 -0.278730035626259 -0.355605222166710
0.387214243285121 0.662361437765008 -5.828270841729381E-002
1.14166980030527 0.401066591214516 -1.19409788572906
1.47878159187064 -1.84378028912722 -0.581643734742079
-0.268246885385766 0.214048248826099 0.589459891426308
-0.317561684509559 1.21296570797537 0.970846246498089
0.415398349523702 -0.359406434048917 0.216410806367362
0.759210524305085 -1.05240833214573 -0.896986004722135
-8.892775662173613E-003 0.512731575191347 1.12103562993329
-0.431775118342096 0.868549747551576 0.574369518047784
8.945171642817068E-002 6.266059803525231E-002 0.502048672150824
0.332526888947629 0.131844385014675 4.891744460322020E-002
-0.737968885886029 0.279592017689424 0.575905104407224
-0.661751372822319 -1.22128818653079 -1.65626183441373
-1.03205590500520 -0.442877341724418 -1.477856414442059E-006
0.678408121010764 -0.611723748930147 -0.290452621032016
-0.605904067751521 0.133603325282645 1.04421808064888
-0.909024230921220 -0.502771444546657 6.469907536510788E-002
3.12862213842731 -1.09574483967734 -0.189623878752568
-0.742470350636247 -0.489308386361481 0.430153670712650
-1.04314478056675 -5.211571009415597E-002 -0.761512688492515
-0.279888177509139 -0.810466648815442 -0.623319407591575
-1.59308753157273 -1.60291945576378 1.63946983180220
0.619994067189747 -0.662008174606366 -0.505480878861622
1.079401317250002E-002 -0.221105178379036 0.628578947533014
0.463869754341374 -0.180951497763485 4.469908958774035E-002
-0.184677324316374 1.00308996545216 -0.775984742739278
0.387431715450239 -0.198814361261207 0.262488428476740
-0.970634093736357 -1.06418877109765 1.013226222740158E-002
5.987994357395054E-002 0.797149161856467 0.779467942080621
0.438311980725917 -0.635235765882910 1.26445208885166
1.51708932327554 0.146697186755459 -0.677292167442966
2.447465404865088E-002 0.164695772291639 -0.532166753457665
0.284471581552596 -1.10622495967088 0.244621987584949
7.253170409444189E-002 -0.339045659652230 0.414854551905781
0.581394545749420 0.585275530294032 0.891775367645229
-1.36319477014661 2.91003444783713 0.344970216763631
-1.70812474931757 -5.862224603528975E-002 -1.02836888437472
0.190013367705343 0.521646644761357 9.165125855425317E-002
0.820245740206406 1.08890549529129 -1.54875720006506
0.833251370735246 3.169508770565006E-002 -2.597791751042886E-002
-5.413280313696844E-002 -0.122591126224215 1.57523302461050
0.558735215373268 0.698280205676708 1.03685862858965
1.54033447406160 -1.47397951921765 0.180243093151309
0.526462270437011 -0.516100865270941 0.849783320082219
1.13244370264511 1.65126575196864 0.973804806361601
0.420270053088512 0.976880501542646 0.811018860886345
-0.981168532149926 -0.125400170573840 0.663515580835959
0.979524189568807 -0.738744684314078 0.726620897740148
-0.355131947232885 -0.528010195780368 -0.619073242635537
-0.616261259416474 0.826060731439515 -2.20178105289584
-0.514406154823298 -0.182824461089033 2.40373726019739
1.53625041397123 -1.58514966951341 -1.14529388395104
-0.518627462452421 -0.903928331750976 0.560328276223267
0.298865555304663 -0.241245014844240 0.209330178444864
0.367776917748830 1.04010895777119 -1.95633162461932
-9.799836432388734E-002 0.448999441452206 0.426417616111859
1.34046861279041 -0.400998438686242 -0.218143361285615
-1.06888705701665 1.56641153001844 -1.09355123747527
-0.844177231227224 0.803902674204651 0.877045917172067
0.334586808685444 0.520053565997483 -0.501782055384647
0.585823467453905 -0.489185089600294 1.66402455027210
-2.81502927589433 0.995570468225994 1.113680887629474E-002
0.445616065933305 0.192438732967255 3.084567496217901E-002
9.777376062193557E-002 -0.841463551511355 -0.492984540845646
0.914938161004598 -0.115120189968822 -0.577351627767761
-1.02401869687528 -0.235730587435137 0.528984733950429
-9.509228869276461E-002 0.291055150243810 -0.324569991086045
-1.27803701658616 0.335119110616075 -0.921347330791419
-0.588122516719222 0.221236258697969 -0.673471536155225
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.5293678530892 -38.3401715199182 8.45156939083945
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-39.4294034987294 7.61285043671820 -4.95040491462683
**************************************************
Configuration num. 388
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204386432118607
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.15264867759581 0.663839182391485 -2.349832940795901E-002
0.829286722243617 9.01105593777890 -2.917942237205930E-002
6.260020712649339E-002 6.784861537726655E-002 10.5926871706406
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97944513332206 3.86548117899360 0.183038523599373
1.52943618482044 1.51047897745937 1.43777732553163
3.56925672950437 3.67490900276722 2.78265298438446
1.47654698012813 1.40225736130478 4.04557220860520
4.12265557892336 4.06641671250349 5.37220765553890
1.48365624140873 1.50393836152533 6.65784071794555
3.76782761720421 3.65646711502873 8.09895112292551
1.51082431316511 1.58774186239498 9.34770297903029
4.60065761996990 8.58360845599064 3.374383145010573E-002
1.87192310361143 5.94574315914081 1.37843096572040
3.99698489560478 8.02984260789594 2.62485368728492
1.83742924162741 5.99846442303171 4.07111471446790
4.59556892612139 8.62596106799523 5.34018108903235
1.82845445191911 6.05450118726129 6.69255556662127
3.91085469136510 7.96448267091720 7.99660531614219
1.86181111852738 5.96400477352703 9.53286313352327
8.65325527301984 4.49517757886685 9.780423017886746E-003
6.01564561669496 1.77655402544752 1.39009663893463
8.09961469963035 3.82737316797472 2.69935529922738
5.85450427672986 1.74471425121666 4.22715761229345
8.84697119003845 4.56957706583068 5.37912166525232
6.00054932001978 1.91297071658283 6.73137369370573
8.07104295090754 3.85942154418196 7.93812448102710
5.92199360041831 1.74109175580905 9.47157473934958
9.25720900748471 9.06250300851333 4.513138127119277E-002
6.16014193959345 6.01134980272254 1.20841622236211
8.73128322769759 8.61702500157899 2.72997879451757
6.71816409093806 6.44321299862005 3.85795762391119
9.23152105893855 8.98085280131962 5.34355441676106
6.14934482000707 6.10524037083929 6.47230365123908
8.85966809745164 8.56739515452542 8.08347557108896
6.75836156227629 6.59518317310807 9.11215076575301
0.545901806808688 0.510156819717852 5.48282048917035
2.80635246424985 4.55519587360336 1.41193162534274
4.59216698091588 2.86991757911759 1.48935599755689
2.15336039111601 2.32508097066719 0.172523553978483
0.856822519778423 0.769139085432747 2.69830472496847
2.90678955443117 4.50684459418517 4.14070313710182
4.50471148481025 2.89532501507184 4.14714571521848
2.46044345566869 2.38365188188899 2.72691003122434
0.600660137529680 0.625945840296459 8.497422134914528E-002
3.09214449327135 4.72507799967165 6.65013742822153
4.52423890810139 2.80887060101392 6.65912510447996
2.22273953921979 2.14571646481010 5.32717265954822
0.730685922750483 1.01776590767666 8.05720550548469
3.06117882440563 4.57273897000847 9.46372901992897
4.57144560430150 2.88607195366819 9.47717275406251
2.32049843841490 2.59254455002789 8.09568149294544
0.835992987599787 5.02750380524988 5.37857235278898
3.51582565944271 9.06871117175423 1.30946074396691
5.09287528086044 7.55731731434746 1.33806504705646
2.55235856827176 6.79898603408017 0.165023002599609
0.949331638980224 5.27405714871026 2.76622588418918
3.47776728260342 9.06207814887662 4.08719139680941
5.18600078786115 7.68505397821121 3.86552136789273
2.76267027911489 6.75474979288094 2.69984557321952
0.793893459186042 4.99260335484605 0.161500833214502
3.54885195681684 9.15687335460947 6.72181657188921
4.99123120326645 7.46552710371092 6.68766922049240
2.60211112612357 6.83119578853220 5.33985496122358
1.11541145733287 5.17227206898256 8.04381233905260
3.61885091223833 9.21482589861862 9.31124642640384
5.17589637760970 7.64748213630923 9.24498482344828
2.66303413458400 6.88145752408445 8.14106036389497
4.99457756194638 0.712550964897199 5.31084732313191
7.61900250556205 4.94262207481097 1.29957953337853
9.24899122806648 3.45053223544295 1.46407961698758
6.63667638370353 2.51592124974851 0.107313756036604
5.26417324484464 0.912977601276843 2.79801278395778
7.81075166020181 5.09797384064687 4.01630800310039
9.17350228629369 3.42756343207719 4.07526416324989
6.87247320991067 2.55382765996032 2.71942785516839
4.97454510843375 0.759277294201391 4.807667413578475E-002
7.59784218451734 4.92719518163259 6.55053217277330
9.23231419710018 3.42271877778905 6.65051572033520
6.62936191215583 2.65422032573507 5.37768296225791
5.24233043237684 0.866084864440466 7.97199310958331
7.70856135759908 5.04795986439107 9.24415276180451
9.16307738263929 3.42264609019132 9.36915868899679
6.85708999711281 2.71548431402800 8.11421537263851
5.28449483100892 5.28846864517192 5.39143437852717
7.99812644034411 9.44068942262899 1.26467758128774
9.68176339013663 7.89781540174165 1.37804279855475
7.00010601205521 6.84266650547574 6.506778457064563E-002
5.91889395414576 5.59087621046301 2.68007819187540
7.91785696706290 9.43560869092983 4.33758014601656
9.71695723606884 7.89567751282098 4.08112033977342
7.60888957811209 7.34860173312303 2.74056079550971
5.14917095422584 5.05731591696093 0.321688510746529
7.35499704508028 0.591706704282871 6.68220543625627
9.69149830404953 7.76741283583545 6.65173199492949
7.06722517981295 6.83395396862060 5.38548845065708
5.89872769544674 5.71524886223627 8.02138145600710
8.12721845843869 9.56953312832549 9.37395249450153
9.62167920854190 7.81983342680773 9.54889338107057
7.53025102094238 7.51595006755757 7.98703647338621
9.19069281589114 6.23776841373599 2.83194743443600
1.36832534632214 4.18087276503289 8.03615021783058
8.48439356253959 0.875167185658664 2.82256215819738
9.95126245062303 9.34704622705215 8.12718699798416
4.54405550697847 4.64442975298353 2.75945447535626
4.83675888289812 4.47783128768220 8.07714760693465
6.34047128891217 8.95518285279523 2.95910248181407
6.47302485092315 8.98393896548505 8.00259733913278
==================================================
Total energy (eV)
--------------------------------------------------
-740.048873894459
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.352581215419186 0.932025440605239 0.535261454140559
-0.514546348008926 0.902668034429592 5.470768766659924E-002
0.787931910013136 -1.02344375692255 -7.205834944156896E-002
1.566082013937184E-002 1.09528387395949 0.617690660330340
-0.900470735538522 0.144940876722230 0.369026014819635
-0.970372760511315 -0.465549664356129 1.47344756803396
-1.69642439162933 -0.625714167717659 -0.705878452780677
0.309928998134085 0.752506914735262 1.51039604680413
0.241450249803204 0.666353852044009 -1.38855274240828
-2.04865498079039 0.599874785409847 1.16337044408725
-0.869450177626951 -0.609475847970281 1.24824202580563
1.18840874075176 -0.289812072431570 1.82625248947014
-0.234462806005834 -0.105527158084064 3.615755161329543E-002
1.68763964064414 -1.33348320124414 -1.55632362421952
1.33341460305184 2.17989933721437 0.832695883384917
-0.486382429905511 -0.129619240551116 -0.768447856377835
1.69220225351476 -0.364395846246286 0.888176672719993
-0.766074015849141 -0.648825404971687 1.56324614753785
0.100613586709294 -0.591534299558288 0.424416693664884
0.831745479780224 3.021075911474560E-002 -0.921724681616433
-1.71884770868505 -1.67798631626609 -1.01991243384753
1.27310388129666 -1.66357594313985 -0.386499786646432
0.572719233380996 0.479197997501583 0.627166736442541
0.873320211547358 0.321881108144013 -0.218098388837798
-0.380010003338660 -9.852992056033043E-002 1.25566386623910
-0.428882247109979 -0.371277145966127 -2.87391355637324
-2.832618493231964E-002 2.448605325842801E-002 -0.575928712218849
-0.693423943831293 0.210738071293294 -1.40728660483545
-0.546602185161253 1.54375128357502 1.99673991616814
0.432501734093194 -0.529135461609463 1.65828736239182
-1.52456871469369 -2.269755279322849E-002 -1.23911724216656
-1.00153149743213 -0.859927565678499 -0.841415458395254
-1.20031205109298 -0.719797187184345 -1.42846674714848
1.14918890613402 -1.47329351087744 -0.636935355931507
-0.684710016577575 -0.611614680441282 -1.19629996460962
0.975161720758330 -0.148253432260842 -2.40863100010268
6.419250913889635E-002 -0.720613999449507 0.416308450650483
-1.08058710259845 1.55617086053707 1.25100918067514
0.903464873662688 -4.592013163046590E-002 0.377295223990611
-1.00960581183510 -0.648578737568492 0.443794312253936
-2.25839790669869 -1.94296452676433 0.152438719606677
-0.440060967722892 -0.675609133912472 0.266243022256561
-0.248001907705768 0.779730282189124 6.972754113374950E-002
-1.558701901188773E-002 0.933707918824947 0.821881079072517
1.04151436425935 -0.231637277601029 -1.21258446198624
-1.00639750295574 1.50072655871234 0.723315395948198
0.212076611182630 -1.12430607593788 -4.092931429954601E-002
1.41762600444987 0.820700914185940 -0.817140961776677
1.44704991278163 1.40075693200662 0.365807390142065
0.389609280594648 0.629474575973472 0.814275195101546
4.796686629564003E-004 -1.00145289769841 0.293630851131980
0.800135224479134 -1.15092687217171 -1.77945307291546
0.881903010726779 -0.852437958179411 -9.143513266420569E-003
0.364586769884928 -0.447101178527651 -1.30273338979851
0.210271035653814 -0.890992740654747 0.688529731281675
1.01988698379885 1.08372890321492 0.507862640364380
-0.218109561257162 -0.117991190729605 -1.15061383723505
0.347961959102509 -0.371130322873375 0.120823880203706
-0.312503620672798 0.830280699360372 -1.33424329048858
-0.220285294273517 -1.36297058819321 0.708637255546106
-0.303177127996212 -1.12151480604297 0.842049534468874
-0.618657207587324 -0.147620854784408 -0.181732663307759
-0.540697116224523 -0.263154565201618 0.283717407113600
0.450611017063565 -9.245152671736330E-002 -0.667052557948746
-0.715447908432749 0.189119220316710 1.60599846063604
0.233245136737908 -0.968482713477461 0.429896323457034
-0.419631296152552 -3.232724255187714E-002 -0.534677018274248
0.728685094645725 0.840420843419558 -1.30344614103390
-0.402179503471191 -1.35713892604884 -0.324771562388261
-0.137490547099910 -0.863385799423223 -1.44240526348869
0.794063122173775 -1.25072245821806 -0.389337003786956
0.828871382507833 2.14002940192309 0.785837035344610
-0.196131732558585 -0.884378338917014 0.822958467174608
0.732695523445904 -1.04109839543046 1.50890231467549
6.727252104094551E-002 0.965176614143157 0.288667757212659
5.907367829791088E-003 -6.440751038914835E-002 0.681768602028127
0.275653391081600 1.75538583993826 1.00769332295292
0.638367118144506 0.537303450329280 2.223866563831544E-002
0.239372716200955 0.787230577579374 -4.279624264749270E-002
-1.01433576214204 -0.111602705323963 -1.28037114701652
-1.69542039492928 -2.37527536572831 -1.19816024166851
-0.134424826004784 -0.176360503007631 -1.31464582816311
0.333325174284168 1.02227150607619 9.252710868808345E-002
0.492917688248744 1.02301292382913 -0.185404803817111
8.841753083551564E-002 1.06161752008358 3.62634518823584
1.05435219889143 -0.869623288621388 -1.20714427790318
-0.336187858829934 0.669894932565704 0.240278958906097
-0.291460664720848 0.242839927489778 0.759744110076685
-0.141482981847027 0.263635380214941 -0.819077689598563
3.393936279815828E-002 -0.252794624006512 0.708733425289169
-1.36037735722367 1.18151051102978 -1.10893322304381
0.791418747478385 3.10195537789763 -0.627381222386223
0.174401732300651 0.980935932661633 -9.279002525677632E-002
-7.984639301400828E-002 0.327654547585411 0.902789221453066
0.329464796525194 -0.858116504627837 -0.248620636357757
0.156811105709235 0.329445061953818 0.733623987957569
-1.34878664241478 0.300581233866362 -0.337540136530837
-8.381171645513760E-002 0.643809595242070 1.358950352258682E-002
-2.221758654342691E-002 -0.409657816281631 0.431011543500481
0.909723736523920 0.178205140197466 -0.137127346059847
0.234119926711182 0.450288226097605 3.688888535031611E-002
0.796373698807959 0.695930980264413 -0.162452840883833
-0.309430285473279 0.791582133405190 -0.608341451494056
0.340992915914348 -0.817130922944679 -0.405010934279605
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.3465430633797 -33.9926535354326 12.8016366074062
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.4851531511445 -8.45765219210029 -7.09476713472331
**************************************************
Configuration num. 389
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204386432118607
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.15315379790056 0.654341349651570 -3.935454788118295E-002
0.830103620104627 9.02032293944470 -3.596551172185903E-002
6.267859596365470E-002 6.793357634316147E-002 10.6059514786654
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.98899571827610 3.92123131255518 0.222328609835663
1.55826080540906 1.59776814254954 1.39141274502191
3.63890191819404 3.62465261433417 2.79131727036456
1.55795603534224 1.37163006796894 4.03143177085671
4.14465481846869 4.02540861332413 5.45995130188314
1.49107149640923 1.49292437084906 6.72222596747440
3.81103959400901 3.67958945835183 8.15111886392034
1.46991255165890 1.61221821314846 9.43369701404241
4.55845278799507 8.56649638110080 3.675649305800904E-002
1.72488312656441 6.02684482743105 1.37276158314085
3.94428634570606 8.00581964215185 2.66700386573305
1.86738014673512 5.91546648161987 4.10672486090825
4.62122413977464 8.56694286130358 5.41581986206417
1.80050138791269 6.05411198308492 6.58302577617127
3.92714598300279 8.02598845585199 8.04650104144183
1.81308945262395 5.96401986231229 9.43744535330833
8.68659023502182 4.50627564082641 3.195442206330781E-003
6.03552339805564 1.73328476629268 1.35665061233780
8.17113376455686 3.78777901441988 2.65376736397675
5.90556658253746 1.78280936029343 4.22184009162145
8.73411594319186 4.46606197487262 5.40861259080795
6.04995231867639 1.78544750957400 6.66930017408694
8.10957348505079 3.82749144254177 7.96714104875658
5.96645346712400 1.72068987491079 9.46484215335377
9.28756492157242 9.08425475944670 9.644374207205635E-003
6.13302735872319 6.06281301713502 1.16877157849986
8.73451392526940 8.62916047623839 2.72324368891671
6.76246807207753 6.54518889237128 3.82625850578637
9.16782519293598 9.02032709857871 5.38442863192952
6.22372038488403 6.06247300439199 6.46466449120473
8.80131201235837 8.61073931459718 8.07616906094385
6.71286135770240 6.62381372311723 9.10558409305619
0.382606537453795 0.446565836517306 5.42044484599595
2.88497394978375 4.49775401133755 1.42998737443721
4.56776159270016 2.75195176581312 1.44444549382408
2.23934196416617 2.24762454934905 1.333804584059929E-002
0.883207110102665 0.789951939516177 2.62763300234123
2.88219643724647 4.61764691108137 4.10317773996598
4.56847059315188 2.95052324712763 4.16819534726824
2.50768204372713 2.27159666881373 2.71472743123246
0.478347041919113 0.555614044007898 0.101893337437767
2.94797884518663 4.71033402685426 6.64486839728536
4.53117118068329 2.82449475128714 6.65530759883300
2.18438394335608 2.16114980963829 5.37046970818408
0.807025511998608 0.980025769673130 8.04072229817573
3.05440806309276 4.65395576045608 9.56650948359694
4.62909582309658 2.84142957023279 9.49751563987523
2.39547317503828 2.69793595390637 8.08352309546027
0.772281065653697 5.17377420280934 5.39034117311684
3.53396603938630 9.04937966393265 1.29916868748033
5.08054866419678 7.43026502076748 1.38332021042043
2.55950926478471 6.70048615274608 3.636831307045649E-002
0.870221297686274 5.31338007941053 2.69480227941853
3.46529300670667 9.01651364701972 4.00883079790677
5.15262155471257 7.61951151496985 3.95901180798438
2.78246425311343 6.86847456560469 2.68688603085433
0.796544938407297 5.03776688165522 0.131916599206996
3.55692007949070 9.17458906090367 6.75867810593287
5.01946172189501 7.51489648626430 6.60296663620681
2.61310374387127 6.82568749556710 5.41534626649962
0.999091715898214 5.14744282157417 8.07085968913841
3.54666694397626 9.24081794674579 9.27912680448248
5.13067172361400 7.61985024373331 9.23137646220652
2.67471694505479 6.85475093270939 8.05306534383167
5.00839746843678 0.789110018179548 5.44779174328987
7.72642086673892 4.94375358979648 1.36223910688945
9.23753142298075 3.42397967416986 1.26893813381363
6.69619748501214 2.52550400525290 5.689464259392649E-002
5.16797513043989 0.979548904259433 2.83245990899319
7.87051823682580 5.06614774218941 3.86651009325394
9.20791209069029 3.36758968070328 4.06883349637402
6.96014843973949 2.66270781162767 2.69818833929340
4.95679342929843 0.719877627140107 -2.370554728884908E-003
7.56892386173875 4.83844016246888 6.62696270399137
9.28224715624896 3.49033975366800 6.63862703386199
6.68221121416260 2.70384085771209 5.37158578312061
5.35325661507468 0.889486293154074 8.06305225244128
7.72676935876905 5.03210906999514 9.22544489517617
9.23141735717987 3.50158319215957 9.29411946978715
6.77171343436738 2.85709212723012 8.02546763318793
5.32288907698246 5.24413632139013 5.37628330685250
7.97167443077463 9.45209629158030 1.21392776198478
9.74483006465127 8.00599845301871 1.37594644438128
7.06957720003543 6.92860260361734 2.131214346125031E-002
5.94801405196279 5.75299942200878 2.69706155160668
7.93495320271479 9.44608013055085 4.29899465125317
9.70447158060509 7.92450123892597 4.08803768460626
7.73132811277206 7.31238632892802 2.67570541554705
5.23686577413756 5.03679630514841 0.270451519746187
7.35433882102168 0.648895642480508 6.76681428831054
9.54209351215370 7.86474640222312 6.55226241702017
7.16411644191166 7.01609857388953 5.35009456134615
5.88591085874344 5.80399663164716 8.03386589541782
7.30248492273485 0.608990430879492 9.49044636891634
9.65877186701830 7.84357982937095 9.56662246278807
7.57497876325478 7.51191127079807 8.07554297759153
8.99874811591443 6.31391004360369 2.82041882510545
1.40852510898268 4.17401307922846 8.02852384364760
8.45976397676410 0.812987074179213 2.87113854270672
9.97237984156871 9.29053496440256 8.10243770845663
4.65846143763466 4.61908881788847 2.61260316302360
4.80333322226914 4.66797568708432 8.04732949240372
6.34421260876800 9.10054980129433 2.82536174259912
6.55763183003949 8.99072404618684 7.96545849275162
==================================================
Total energy (eV)
--------------------------------------------------
-739.526941669395
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.819411442750982 0.294202306074377 -0.354235622899557
-0.887996738248857 -0.640393722959047 0.773690607033095
0.977350067974845 1.01322933956901 -0.655406883354782
-1.94226311414056 0.483074893112235 -0.304100931583800
-1.42108195387544 1.27310075527438 0.348961379892048
0.300941619325603 0.790331578703367 -1.50681040836900
-1.05023975578660 -0.122463529253241 -0.150635417431297
-0.659802194686569 -0.909297613561601 -3.27836935726838
0.739376374826560 0.515838987157172 -1.06462357838474
1.30879137051933 -0.157583930035981 -1.02971877385758
0.843102046511218 -0.237895476302648 0.263541981692890
-1.67064583329317 2.79842731260671 0.350579766287919
-0.530182552040837 1.74233788916236 -2.50551606982473
-0.943137839402665 -0.981180265577231 2.02905463979985
-0.720722189819033 0.411707603396238 -0.449837300164907
0.278015500272938 -7.346143156773138E-002 0.417345126860877
0.505241038382911 0.797985351391965 9.197966299026196E-002
-0.490805164670264 1.57646334093862 0.414704996152333
0.554668393987749 0.983079550212506 0.459949665806741
0.908219821582431 4.247095777201886E-002 -0.738762338569528
1.17387348224855 1.47907587855528 -3.80767251369135
-0.353897360426897 1.44073240620849 0.680058098809647
-5.962706169799487E-002 0.969046613377260 0.843858818080884
0.356354717964203 1.60037225303868 0.538116237702120
-1.37235407875050 -1.23103119892808 1.59577504050146
1.26931665333419 -0.766484911189904 -1.59020210600339
1.19534869246345 -0.988854048010887 6.155300667570800E-002
-5.135433213493940E-003 -0.466034211788304 -0.317846828295149
0.175386928726845 -0.681409779295461 -0.571300651506824
0.617374702439469 0.870355781299421 -0.578274456815020
0.629860354490829 -0.166487563261185 -0.314179134246321
0.552948569147559 -0.984675527683410 1.51925647878205
2.54878668361798 2.24839940620914 0.106611425006871
-1.12584475850961 4.595928421245335E-003 -0.332451121549403
-0.300616367846789 0.457991161349551 -1.00466203229311
0.169870541903322 0.288095226352947 2.07288178308020
-0.560725646549041 -0.200800910199970 0.886521785599024
1.56563959115977 -1.92275090713552 0.429180176219237
-0.202168425673120 -0.299170694946386 0.158617311740189
0.288894927549972 1.80464395272376 0.873726366658377
1.00154269496986 1.20206840832172 -0.893328907746054
1.62113306404790 -1.42716329518263 -0.529902555246023
0.187665044796812 0.767597521871115 0.634287808024374
0.132365892620263 -0.377743253018609 -0.224199798007198
-0.313311085682561 0.439415957645227 1.68360415620910
0.207690514988110 -0.787897147621866 -1.29692079837467
-1.06770923074995 1.22147382488929 -0.672507783999767
-0.745933300915874 -1.07100153597945 -0.161936986946545
-0.469321723738691 -2.05094706198195 1.318069691401788E-002
0.505578113143804 0.555734584750247 0.405720595309148
-1.13527923972098 2.08154169006110 -1.37695770778051
0.480636277023358 9.333170751337988E-002 1.48210995939703
-0.603633794570599 0.153742573218597 1.40882508644373
0.889623728138873 0.603635750554430 1.42913809735143
0.599863670003237 0.394035922424320 0.202738169777712
-1.46772008583491 -2.00017112888342 0.333299392943474
-0.714729710911950 -0.672226466963965 -0.565261369197332
0.386492001079777 -0.175247025881158 -0.827038299922356
0.401282103291723 -1.00637948564513 1.62234366421689
0.312697252406510 -0.352480419660452 -2.03011462488969
1.11420931682495 -0.494664020538444 -0.258067936799573
0.634142503780426 -1.10891826477058 0.900992033139372
-0.502730394036346 0.584563173760567 1.02652694229264
0.314239613527672 0.500523321948618 -0.201179055282919
-0.334594394750505 -0.462053905499256 0.134159515211223
-1.26265666850841 0.269109646241218 -1.00438790678337
1.51757843561100 -1.24348272616976 1.19306182810422
-0.172745144943198 0.248255651693825 0.287380664148825
0.782358705361361 9.117397282992763E-002 -0.785384069684127
-0.705233458065807 0.255957967396768 2.00050925298370
0.680886596014864 -0.605637171209776 -0.659064240743902
-1.63228001410168 -1.03286150112541 0.164476597263460
-9.024150670510560E-002 -1.23220531876843 1.28431846666533
4.483759881182060E-002 1.34760371014616 -0.840111553644899
0.274434890402732 -0.969761156177091 1.55882251102208
-0.236847834216061 -1.28962478445647 0.586001676863971
-0.646769289021585 0.191355758537619 -0.729072079424337
4.801051184823386E-002 0.964683069336527 0.781222587561840
0.886204745726794 -0.981406180529737 0.652188070760217
-2.291883861131205E-002 -1.84618609488906 -0.203645237727693
-0.945863430085327 -1.25826004661698 0.122830270922535
-5.447469775933343E-002 -0.630011346846762 0.450497195776812
-0.147669355088571 0.725873640434344 -0.372012408859172
-0.963205355010948 -0.478814878519778 0.785485860102848
-0.492361549186848 -0.536466356781564 1.61424907704954
-1.30671758589375 7.007625190383970E-002 -0.474684697973081
8.410915161374813E-002 0.367273306737920 -0.479774855708581
-0.903181045203752 0.442555777766056 0.903138753022487
-4.864100278606429E-002 0.153838795977205 -0.524094990006251
-0.661443927202096 6.387654648211773E-002 -0.342597595475592
0.795563848572387 -1.22350100476693 1.05150083447282
-0.998884734795569 -1.18873543628147 1.01563786907658
-0.214787415527459 -2.138389645780760E-002 -1.98888885967094
0.878454055643719 -0.856105311203897 -1.40743760064908
-0.668455414139240 -0.259148993335124 -1.04360429076361
-0.448412361701292 0.858835752036010 -0.630142023367225
1.74771425217962 -0.441443028695275 -0.745310095946553
-0.373099062123546 1.06100349860884 2.869449237561486E-002
0.925619506300727 1.69562874045546 -1.726390832449294E-002
0.627835026239237 0.371227638181987 3.214021453376630E-002
-0.497497601347079 -0.623165298644964 0.815038339882694
-0.498449243537418 -0.599570168438351 2.790526612714251E-002
-2.655225587621734E-003 -1.19528638256275 0.190367218212989
-0.205824222211832 -0.326709615544371 0.104378471938979
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-70.9611117529212 -34.7541551125081 4.99981147137914
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-29.3215493834139 -7.94598136905391 5.42273167520869
**************************************************
Configuration num. 390
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204386432118607
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.14066129299727 0.640561993513935 -4.459390833844314E-002
0.829856875165196 9.01790738319145 -4.055180662777036E-002
6.275936950573950E-002 6.802112194789915E-002 10.6196193066527
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.00152376388891 3.98728715090048 0.225704385335783
1.58458321082744 1.56730085822236 1.42474130069542
3.71544097713676 3.63993511324782 2.82348757662301
1.55850831063601 1.50178803843973 4.01249104495811
4.05631423522916 3.96955669331964 5.46958283835919
1.50811749271435 1.42165973626306 6.68803844131185
3.76569787971809 3.67316455745647 8.15368590824728
1.44174594028464 1.57155447140894 9.36871986986855
4.54856327646519 8.57973851436308 4.532664848109201E-003
1.78540304751876 6.06569006693572 1.31474376114777
3.93117315271128 8.01088990526386 2.70220506358520
1.80339387623028 5.98525983145367 4.13974047891117
4.60642856685575 8.56891565711183 5.31049962341270
1.78816142209212 5.91461763333703 6.62430234282718
3.97711283905102 8.02116928884156 8.02210704611237
1.84231746723945 5.95933225283819 9.35933867261598
8.72361630291932 4.52175334831164 3.162989169342162E-002
5.94445744991448 1.77738482257795 1.32771051745276
8.18806776671757 3.74118314905704 2.72409837141240
5.94284621328152 1.70922176100157 4.19453636041322
8.77117831986997 4.50204782088486 5.28606398387960
6.00511629460836 1.77879392605770 6.67680027053040
8.12866250582197 3.82518802088860 8.01153794537912
6.00071394421786 1.82630894166544 9.39875957506119
9.14410157464786 9.05073019298618 8.961056500293048E-002
6.20828654164286 6.03570826076393 1.11198319427276
8.73273599017183 8.66042484464661 2.65696388572506
6.65557888781310 6.48913671315754 3.86503488587649
9.14399967002164 9.05516331223535 5.42840274071244
6.28106477339025 6.08750261517728 6.44060768710172
8.78079727089579 8.57995229044214 8.10622754196322
6.74798892970860 6.60289883893729 9.19153288636617
0.557344462824785 0.527746644245855 5.43340610056405
2.82641012337848 4.51116313028920 1.44630217026588
4.49680996994652 2.77940319937753 1.33664834714452
2.26712714580079 2.21866078925724 6.552910622760026E-002
0.833058003853009 0.817322045023335 2.67218493721709
2.97134191872304 4.51326256199266 4.10929893127918
4.56732988155016 2.86747269015301 4.19691799818750
2.51935560086413 2.39587545698666 2.80908653227641
0.491576853704567 0.586648914632855 6.056570159754455E-002
2.89067575710516 4.51850252078930 6.57953946365878
4.56730479744570 2.89782777416153 6.66934152323668
2.15451292172663 2.16174078026840 5.35195781243645
0.774952725094745 1.02065871316986 8.04411109173788
3.04444859251552 4.66678638161998 9.46708478728386
4.59995583521915 2.99073173678411 9.47239689403075
2.36763757112271 2.61862018058594 8.13396372402529
0.765615402571340 5.05013888767801 5.33353879394475
3.54232005672160 9.15349852429414 1.35321115161007
4.97537050991989 7.47901690455920 1.33434056340665
2.58967174175263 6.71063710676587 6.536769565072824E-002
0.910409695235645 5.32676672055702 2.67061489326804
3.56705424966251 9.08067671982448 3.99318281092765
5.19258037269201 7.60518388540503 4.03466918905793
2.67172479641579 6.86222652548783 2.76465372835111
0.766787770295172 5.06876344181331 8.670552876288444E-002
3.60107273724940 9.20099016618794 6.73415407749142
4.94056711920820 7.47211857317865 6.62375681248207
2.59080492836198 6.76921813227950 5.37778686618034
1.05481290564266 5.10628364797878 8.05192659422281
3.61410065518526 9.14719929514874 9.26250349070673
5.18689019595801 7.66892448216240 9.28780653749561
2.67564541602516 6.88171865714811 7.98240749434247
4.99311851529987 0.798282028439306 5.51278229773315
7.66471571138463 4.95792805981256 1.35633896501991
9.38206089787048 3.37805163000412 1.31262442184421
6.70896054555265 2.55110805555089 3.897701347522994E-002
5.15155431833810 0.938015698273316 2.76814112417957
7.94126489726988 5.02880581819585 3.92045521141169
9.23394621922652 3.21349390586566 4.01914839511921
6.91138789928602 2.62861695061068 2.72425178979093
4.97764241745618 0.680541076316009 5.478740637604555E-002
7.61705803659321 4.89304005413254 6.59070512418353
9.27438550740638 3.50052444333201 6.66672068181450
6.67366167179979 2.55547250282262 5.38499727725169
5.25071621992925 0.905807594376389 8.08320156750213
7.70364047265685 5.06666217252616 9.37728287539053
9.31802563471157 3.51998315065799 9.30318360371254
6.79192051719670 2.77543673130130 7.97408434940390
5.26074833431553 5.12412879144961 5.44451210247111
7.85856059916919 9.42822976602391 1.22628661710521
9.74242213671027 8.09247256202524 1.36760312792022
6.98810148774889 7.07509264939367 0.122274131073184
5.81195668756618 5.77635331462987 2.73331667576704
7.85351247782562 9.42466148734640 4.25558768494149
9.71144476046854 7.99621445769864 4.09865630595220
7.71435557118837 7.32092081455059 2.74599761690098
5.29356601656966 5.00101987595427 0.230322114486190
7.25801734143201 0.623503642881180 6.74979098037511
9.49705630224554 7.71127773010479 6.59722074642613
7.17833101140280 6.92884532705398 5.36342155106669
6.00597336782102 5.80925523646868 7.93887725918023
8.15448119348412 9.57537455071508 9.44911580148384
9.67336694684552 7.82836007518528 9.42005686535028
7.45106841772307 7.59370288907795 8.08868380101669
9.05246529853505 6.26069839026811 2.77109651152298
1.49356155414178 4.20389458129155 7.91359072877791
8.36101019192055 0.875672205863363 2.65213532591841
9.95370482457039 9.30413361776578 7.98965503523402
4.83865446546343 4.56274039926980 2.69931430030905
4.75809146675479 4.66887754399597 7.86267665387276
6.53272081873444 9.11030255891715 2.76886354593562
6.54856852633578 8.98691882829445 7.97744625733182
==================================================
Total energy (eV)
--------------------------------------------------
-739.871449426708
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.13085996972849 -0.433676770968440 -1.01776967933610
-1.779511151399805E-002 -0.616159852219740 8.788644003745949E-002
0.620245303978494 0.718027191927287 -0.466045443950870
-1.31602670695658 -0.961373598243590 -1.19150158397979
7.903433659180292E-002 0.467141705071573 -1.34751452487615
-0.122291848343426 1.23848274137231 -1.07337296431605
-0.176819945001057 0.370342145859848 -1.43652150926778
2.10165712287971 1.12249669398328 2.13330911467682
0.561280257945386 0.972182920479363 0.558675837198858
5.607854901850967E-002 -1.57783257478532 1.53097914784036
0.316454959795179 -0.287973951446103 -1.34844061249239
0.197447048465415 0.197055383551492 -1.38021198494744
0.437744738832939 1.77348132006229 2.06112573871031
0.252058357069571 1.46875783697423 -0.477476993029848
-0.110933567147056 -9.209632190742974E-003 -1.01609375617402
0.787545579110672 1.30542451162332 2.09827296942520
1.22033384230525 -0.864888663758423 0.771934224891534
-0.846068680284664 0.108651290092119 -0.153463066639257
0.523739956623447 -0.280561035342192 -1.31189957986551
-1.40624109743061 1.26040518416758 -0.193186921874414
0.374358974808258 -2.00163638000030 1.95195109527242
-1.89907287744677 0.856457918372048 -0.168606617072615
0.331968347645204 1.16269163296732 -1.51642087281873
-0.857529913324718 -0.111076580360216 1.20176420447001
1.50053807902264 0.856755268675585 -1.26794207109270
-1.33528574553927 -0.446082002695103 3.21553546034673
-0.328009651824487 -2.24771489694458 2.51608299766434
1.27426523962936 1.42919812072113 -0.675269838129085
1.35005908829193 -0.730384921067640 -0.609551390054755
-1.59508651628820 -1.53044001305392 -1.42824684371127
1.46723073451901 -7.998127885576335E-002 -1.19922741071570
-1.37688546620447 -0.256337127221156 -1.23608399507097
-1.81231177307978 -1.32130270889747 0.682291109216239
0.864129139682505 0.559949758558109 -1.08664735750948
0.533468939056636 -0.147957801849138 0.450309774504175
-0.612056767374799 -0.412102902996865 -0.877802083883406
1.21121920176997 -0.132297346439220 0.892679963123311
-1.05338298439719 1.60773277157714 1.01317387575461
0.342142593197529 -0.463397995453609 -0.304066897704509
-1.03111357278688 -0.611192859143049 -0.658199310143026
-0.892609789364803 -0.814299842184416 -0.339250122730181
-0.594744377584232 0.858316679257452 0.853683643596982
0.147636268240067 -1.35659865716796 1.27703459862149
1.65536014617498 1.18022289950205 1.34649400075796
-0.894131931531596 -1.07393916069110 -0.331802280937787
-0.134979408580104 0.273323465620039 0.635987683949082
1.08531798807180 -1.18310714258483 0.191078699550351
0.733826001878476 -0.268382048530709 -0.648718202089301
1.36827309206381 0.650122853277295 -8.978361179095574E-002
0.445673551883651 -0.505504969717358 2.391042815350528E-002
-0.265126185020150 -0.164644667467319 4.153502899964678E-002
0.131290546414629 -2.655213006604729E-002 -1.23659680648365
-1.08698645347835 0.322172937334783 1.28939020881987
-0.162569582558679 0.415547146747898 0.878017087498808
1.373124999341838E-003 -0.239301977524988 -1.06118584071700
1.03640629628767 -0.151199558512634 -0.535858534727846
0.246094097163781 0.316979082308061 -3.375323787042200E-002
-0.250884287738652 -0.220664020695100 -0.372366086700661
0.933517558517550 -9.228506103141115E-002 -0.436362335882222
-0.288260707055110 -1.13615181913135 0.580673935687509
6.003820193275983E-002 4.707804185767360E-002 -0.777892139225309
-1.51947319147709 0.853324784584185 0.931697702318754
-0.187143506796976 -1.69577456365325 -0.431993171709179
0.290101078281537 -0.550773479446909 0.597136129630757
-0.739488696820951 -1.32603143819590 -0.885451589181481
0.690773064548738 -1.20900221000066 -0.268126737181287
-2.71123250790120 2.14690692837226 0.944803054665621
-0.286043801662347 -6.124321316084832E-002 0.283168375400617
1.55178977391716 -0.929290759939864 0.127682508437086
-2.09131938553013 -6.557980998350604E-002 -0.832753374466038
-0.794198807989951 1.94121655051364 0.374770294632545
-0.701792241618440 0.147832524375812 -0.340221209125641
0.445819761415300 1.15943598573684 -0.229317409041263
0.491240640091495 0.117847998762170 -0.319328821286045
8.828966452220126E-002 -0.472983529714506 5.943115819872732E-003
1.05269663845043 0.878092059296331 0.144848883764564
1.17694269635632 -0.213911969287679 -0.363304579244665
0.294118064775134 6.785837385652817E-002 -0.750677267486504
-1.71677814488077 0.580862657351757 0.647749756574920
0.645827769775351 -0.289836851263865 1.54149291955602
1.20175083183489 1.33651807570670 0.195383254501380
0.414915630337254 -0.573992688425841 -0.634446476102091
0.244162789092043 -1.19656331504817 -0.906675664856064
0.845056379803225 -1.16053242420880 -1.35998695978276
1.28894096871349 0.215688548487333 -1.73443550196794
1.41533323967108 -0.951420293324559 -0.160094498842292
-0.376134657243306 0.359207343582514 -0.441585577954055
-1.07002293023973 -0.216162606810671 0.652200602282014
0.237419929605644 1.33534003171279 -0.227507039436705
1.13176346190003 -1.24281481102720 -0.175584240166020
0.321308139758616 0.572526874831262 -0.481411225825229
-0.531135159886475 0.241456044744142 -0.427028592153808
-0.400005967766108 -8.423279544612727E-003 3.59136748333138
-0.441551640226800 0.624007257298094 -0.889374769960556
-0.434609284979542 -0.496002021917744 1.46547165553593
0.368059408978171 0.789994390418727 0.100253485034504
1.13025566259946 -7.832809077343414E-002 -0.604733000177381
-0.390837631578031 -0.649085525002805 0.545768033596631
1.13202779791384 2.16483152233552 0.907479008489035
-0.180123402730643 7.509827186934029E-002 -0.313106606039593
-1.56610123326038 -1.46485185466968 2.222392546695235E-002
-0.923718610521591 -0.236618658461453 0.663708025953754
-1.20102402050423 0.137481532211455 -0.291711609006278
-0.844607534482321 0.564739528719194 0.374730542332690
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-78.5363168031558 -43.4460438697191 -0.737293278984134
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.9362490730384 1.43553520748153 7.85015007634590
**************************************************
Configuration num. 391
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.204386432118607
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.11490478669587 0.624141817335081 -4.586718512394231E-002
0.829567479803214 9.01537722625460 -5.117206933877400E-002
6.282467957818677E-002 6.809190762400373E-002 10.6306705347281
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.99007180940188 4.00669679194275 0.172292988614291
1.62217086560496 1.47673765412986 1.40859844262145
3.59678736203046 3.66742930640352 2.89825388070496
1.56010577711557 1.56744534372294 4.02125857121881
3.97994329138599 3.93533146831081 5.45109218245913
1.46956305392677 1.44319211649964 6.64293251025108
3.71917361676386 3.65294782015136 8.09491197726054
1.45843446839113 1.62128623594275 9.33484346579296
4.61708501455533 8.63288235203847 2.720566207531631E-005
1.81611858843369 6.03038592774303 1.30023671017860
3.94759287036018 8.06742408235178 2.69541504929722
1.79630346049313 6.08784717378159 4.11015897612510
4.66461484085252 8.64023852622514 5.36300951347307
1.79046396380643 5.98043138034182 6.60550414208315
3.89753291315787 8.04358793884324 7.98939273286918
1.89486330901424 5.94420212165434 9.40133617418388
8.73620461567855 4.48715052028368 9.458583847449363E-002
5.86334240202058 1.77344391005059 1.29162837210020
8.12483051777212 3.69922623953056 2.71682277933570
5.88696248671227 1.64171269279547 4.17169391617575
8.84441578497063 4.41588125841481 5.30312375743072
5.92803486938594 1.73185954071909 6.65931329146502
8.10016500454462 3.87522353840743 7.95903337671971
5.93436510127043 1.84906067668918 9.39788870249897
9.16509947232771 9.03241511813155 9.653085816543000E-003
6.18961731642181 5.97467408554207 1.13120481218169
8.72206371045957 8.57248657123115 2.74353496912796
6.59698442172212 6.56514808087118 3.81933415638573
9.23079022416637 9.01927768810161 5.44146724811088
6.16611809323519 6.02880016994757 6.48393356189716
8.78011794324747 8.46889162198846 8.12959315237192
6.60291264748176 6.59416456370789 9.23969706830951
0.544043212744645 0.486676121733665 5.46406463742604
2.90886944264074 4.50680612558335 1.36860553743220
4.44640442382628 2.71920995223002 1.27910053149355
2.31781483573812 2.20804738206629 10.5997789962204
0.906816950200034 0.794386397937048 2.69460979851592
2.97461915928489 4.60427492621288 4.17899503776662
4.53670960065153 2.82506129248604 4.18600811258064
2.45181598908221 2.44689076259651 2.71993353689543
0.440069862171992 0.648112956424114 2.703134801254287E-002
2.83203098304296 4.48336874278491 6.61760416554229
4.54988729114692 2.86891680829221 6.77529229183125
2.23602223765826 2.25360928076963 5.40976740886899
0.730361460380939 0.988137705176337 7.99621894739582
3.03613299411265 4.65565595734935 9.43902265365944
4.63452930388842 2.98535555399228 9.40822588405496
2.36576724655357 2.51125599028759 8.10785819594897
0.863887712670341 5.01520748371988 5.30349172406194
3.55722479169575 9.12587890021784 1.24999035144809
4.95131960294145 7.50566215524407 1.32536188369731
2.61834666958428 6.74036233629616 3.505873781454360E-003
0.945534257557658 5.40737535321145 2.82198427124678
3.56623603598087 9.16135755991506 4.04773129390362
5.19029608781002 7.62765476232625 3.93591490419792
2.80971192959428 6.83345484249221 2.72195756601426
0.830670170277814 5.03803544822970 0.120384826955095
3.51869201447248 9.15409165652118 6.66504199799108
4.97709760122592 7.43562269162403 6.60619051331377
2.56140758428969 6.69925942104056 5.38522444904292
1.00924698884591 5.06325072967663 8.05538837020702
3.58466279787826 9.11384736198583 9.30030390040864
5.12172741925379 7.57293473996165 9.29517439095735
2.65674201463034 6.90676597838614 8.03056314973985
4.97509922763506 0.730408615322028 5.43626299314646
7.52935889173899 4.90245037737377 1.30479001147742
9.25784081043128 3.54145030604125 1.42137029434083
6.69489995544145 2.46853403739661 -8.688412281858675E-003
5.18713059620975 0.916554570779798 2.81894648321893
7.70398210273882 4.90179471305721 3.85605141785787
9.25985381404965 3.31067939192680 4.04236661802806
6.84997835941948 2.60048962670132 2.68885830656294
5.01847198291305 0.787299488462458 2.390011632544625E-003
7.64369824579382 4.93304209475033 6.59405650386197
9.18855932162539 3.42557223715364 6.63583398453782
6.65236849198108 2.48376188107239 5.34899953163648
5.20985079429351 0.960856746980527 8.05044719964102
7.72291068930651 5.11987358407997 9.41995064738635
9.15120444777144 3.49536171700187 9.37190004970027
6.89891750736970 2.74236882491486 8.05687757050555
5.22713345792638 5.16444492439673 5.50004743439883
7.88114538783407 9.30690432593245 1.16309571374071
9.76097303034489 7.93637029309496 1.31373038074978
6.95045488352743 7.01346133416593 6.209670855737763E-002
5.78390049391320 5.80884824907853 2.70593339550243
7.83269263768690 9.37837748795262 4.18738373891334
9.66169790429247 8.01877426299578 4.09770316236181
7.65500302323237 7.25328812307874 2.75466017919703
5.20273617869884 5.17376363184748 0.121718575656120
8.05832960389472 9.45860837073437 6.59333712828482
9.55334839329977 7.66085865567369 6.58236590843183
7.19526028286540 6.86240805098008 5.35852213422555
5.94139964310398 5.75198239900366 8.02026076486232
8.08106525442534 9.52407492819962 9.36091322305336
9.68974017740402 7.75767950142654 9.47276094263594
7.39734399427405 7.60613507692292 8.15744795933753
9.04551018958848 6.23936491442786 2.84188503547774
1.36679474211789 4.07594818142505 8.07965357748149
8.36986287418328 0.830399069074462 2.70617942787405
9.85634132957358 9.33843242569485 7.87969942986127
4.70357679767922 4.52886896844845 2.62416825254940
4.61156716310371 4.71261820405963 7.96599597800573
6.32043144441277 8.95312917090770 2.73625477240489
6.36651423718897 8.98861468074741 8.21989877645156
==================================================
Total energy (eV)
--------------------------------------------------
-740.039621502630
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.834729503683532 -0.622445168762847 -1.22853268169213
-0.707238797652749 0.603726232047462 -1.99920551038811
2.06987955914377 0.621651221096395 -2.41199450117710
-0.366106983413971 -0.732042711452582 -0.517891351678346
1.36953334432271 1.35958253009710 0.750761821351467
-0.543868432889760 0.737129329881926 1.08015260405412
-0.332589005887604 0.498834326884747 -8.780725193318466E-002
-0.924465752565144 -0.828078310017440 -0.163635646831371
0.252589036039034 -1.13867250879705 -0.942237370548345
0.476364157012899 -0.433054768647002 8.017645374266470E-002
0.640763791669041 -0.843573907551145 -1.35925083695106
0.281817026480448 -0.854134386843865 -0.495924405365611
-1.85077627216577 -1.92349761143665 -3.113123995057483E-002
-0.888349324223815 -2.09140353586436 2.02087631562072
0.844648397048698 -0.619482413055095 0.548453645468389
-0.599475364393169 0.967404876899751 0.691020508444338
-1.61778296354421 1.09878706678591 -1.45563414008386
1.98855183211634 -0.584820360088184 -0.104222761339894
-1.37752446469021 1.10800749490407 -0.764402129781103
1.22888657041710 1.50593078252722 -0.166610181659437
-2.40610603786205 1.98049932415622 -2.521228420480015E-002
1.77660676365421 0.351238622484057 0.222703396004934
-0.654551273077530 1.62757513381461 1.18476598663435
1.55458593662443 -3.171316043213629E-002 -0.173677673834795
-0.358959076214642 1.718014267142975E-002 0.185479066001644
-0.168377684819795 1.05592669397569 1.06272254584298
-1.13130934373505 0.572460267809270 -1.18059956994804
1.75233891392848 -0.628269936804219 1.90571710728277
-2.13731724753424 -0.665255434819499 0.185509606615978
1.91172629904780 0.372986530198405 -1.16413063223892
0.500044097595579 1.12906982153689 -1.33181753078308
0.906502982314903 -1.15988310550271 -2.56843217176232
-5.003842820881338E-002 0.702404299420202 -0.323598498966927
-1.38883951037717 1.29391319619663 0.567400232688331
0.350593228731112 1.26831904782897 0.530330268871349
-0.264532609114451 1.06020614360067 2.09639829286178
0.306269032818968 -5.014277831537569E-002 0.794041462794963
-0.377866988039486 -0.163256006001269 -0.705675916770233
-0.746999660630257 0.511840710443768 0.260250684052150
-0.706638679247135 -0.582363949762565 0.807047065675243
-0.330755578971951 -1.09041474467169 0.614874762666503
0.477635377136835 0.480693011480961 0.378440303265070
0.404072493500308 -0.911766066285620 -1.76947999394744
-0.232334516901669 -0.369381195944966 -0.786520484937709
0.560948676194312 0.218064524643612 1.20279689157289
-0.387778645269207 -0.603403975238664 0.993515831541711
-0.423893623792835 0.119811875482749 0.605618012216709
0.698276720084586 0.829395713524722 -0.502941940517245
-0.694023423563638 0.131634243431125 -6.496363796676170E-002
-0.648149050447364 1.17394381226804 1.81999166913227
0.626352451250329 0.539916969023408 -4.701656018151382E-002
7.916493302692385E-003 -1.07151912841723 0.598758365445263
-0.738031552784813 -0.895186128875071 -1.48956600100548
0.402407171038723 -0.473346861079856 -0.235058135823407
-0.843871785407467 1.38970405282495 1.08979194105235
-0.694425313691814 -0.154626494502343 0.546069188986372
0.117457594579509 -0.141422149916486 0.366233109352916
0.935754741013082 -0.365210859105989 0.125095179472444
-0.488123498577492 1.60073531687726 -7.610178315036296E-002
1.80814740722741 1.69692640351752 -7.409905855593239E-002
1.19467899918123 -0.278334745662520 0.192711318015525
-0.859811189832380 1.07233760215670 -0.313083884197355
-0.719995694850052 0.686274226811346 -0.267025710155261
7.550850650500487E-002 -1.11096789035873 -0.744047091279189
0.611261240864036 1.20764634701632 0.725239116662110
0.924755337729042 -0.817208714166803 -3.126097348054198E-003
0.888962188653563 -1.62130748238180 0.528363069668175
5.986697750664557E-003 1.07765411208259 1.92271267442766
-0.623309032459567 -2.17549599130393 -2.30467931243655
1.19061470366168 -0.262405532924570 1.62677746028673
0.291309912149527 -0.631819607365175 -0.421674670370742
-0.467342088614772 -0.247842166248426 -0.270273509015022
-1.49368510028313 -1.46314977479602 5.908950218920247E-002
0.246508962764891 -0.528611274207628 0.152498414784051
1.48094116263105 -0.916745802168728 2.023868268347724E-002
5.454727211143429E-002 0.774521339458469 1.12011631265524
0.476134637225554 -1.70309744282414 0.788569901694165
-8.773720429666999E-002 3.017390712811909E-002 -1.31591272866996
1.61402360387934 -0.876605381929381 -0.400904435664339
-1.31833507913977 -1.17855647075858 -0.682124629513278
-1.50232781636623 -1.73841396686377 -0.981614618414655
-1.911655440651280E-002 0.464406668264694 0.388757677142237
-0.746233011439329 0.867147680897742 0.534071241584200
0.467995140906094 -0.100673990931931 2.20366523168519
-0.584101698307457 -1.07078616486846 -1.44617013900114
1.50031930099660 -0.926220469686364 0.118568476727582
1.44314829258966 -0.890913737769132 0.165315660374429
0.860877016496426 0.936225711210600 -0.219364565798081
-0.864689308075917 -1.10379386860658 -8.419922421185526E-002
-0.534756488777148 0.848455891090571 0.610717492406489
1.559946158060790E-002 0.347748558634335 -0.460392975873451
-2.33713935363068 -4.375386251681575E-002 -0.567265758645053
-0.222428987025959 -0.367801141385214 0.780597640677375
0.962213136254389 0.531095710428150 0.588707849509414
-1.14569755865675 0.743580246643999 -4.608184783147842E-002
-0.684769113177014 -0.757838747909920 -0.204580168996947
0.699264312953540 -0.206656471624941 -0.370195031416069
-0.434018754096593 1.52128502063812 -0.200605417937425
0.827416104691328 0.828738187060306 0.152745721101550
-0.528174943404828 -0.937845100506082 0.350417292257047
-0.294212609360431 -0.798223658371277 0.439936326130716
-0.119765068929788 0.200141588462316 -0.161877208487674
-0.374429569786071 1.31225318560168 -0.117326972203666
0.125317473453980 0.686133966579237 -0.952486395036878
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-41.2633861027577 -25.0708282180100 1.786189225332378E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.5538553632543 16.6634105456354 17.2940187069170
**************************************************
Configuration num. 392
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.199402078027535
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09023227801494 0.597931695358976 -4.722398415897300E-002
0.829833697267035 9.01915185278948 -6.643963991368246E-002
6.289384316716512E-002 6.816686989588912E-002 10.6423738228685
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90781600465968 3.89079869621272 0.118689208294850
1.52126572576699 1.40219159933239 1.38068335014399
3.58744220658860 3.69476113983298 2.75947417579598
1.50191433037895 1.57616734096610 4.00259192987992
4.05791652210420 3.93987070465612 5.48139135122843
1.42193100665311 1.54552036750081 6.73998099604392
3.69582072062455 3.66052658665595 8.04734467737050
1.53030176714851 1.55887099494984 9.38337703134306
4.61225439135830 8.56516892649956 -5.060766576892927E-002
1.90343506865847 6.04419752049171 1.42851807471352
3.88537649420965 8.13402555017370 2.65743638157878
1.88927480909574 6.09290756131208 4.12155114715425
4.59342192093004 8.67066545809182 5.31902409428082
1.81059946461745 5.96057333527765 6.65502945845410
3.95165570649453 8.06524964164630 7.97559584928087
1.85785993298487 5.95900569049467 9.50914949798671
8.73346442500684 4.51802362672555 6.615682241344402E-002
5.90528269767462 1.74329144584782 1.39661315723048
8.06942560198457 3.75404255008487 2.67486401375317
5.96527793423637 1.73997835939800 4.11953648797258
8.77377676181790 4.46054284952625 5.30698278657907
5.98259560076754 1.72775479219518 6.65453731169938
7.98358498631603 3.93060192558725 8.08016937557326
6.03466638522577 1.81057855955265 9.44460198195870
9.10317787721763 8.98120017852216 -8.804879594969273E-003
6.09540450322541 6.00408402572222 1.16407409386180
8.67707628958889 8.64445517273699 2.71206402343237
6.64743479704219 6.57378329258258 3.78099061023782
9.20862121585186 9.02478630533122 5.46482548171276
6.17909047917880 6.10490422968561 6.45870531278750
8.74712894309277 8.48724450388061 8.02954977496371
6.63987585323946 6.53515005629307 9.24569805504149
0.457663702714337 0.536820995549010 5.54580617372858
2.83167245223495 4.60158458780244 1.40125627132305
4.51161432580776 2.83150940998837 1.32137833795005
2.21070102180443 2.23530888464636 0.114763041494479
0.881948905732541 0.749376110424366 2.77729553693633
2.99688187206178 4.65516061620112 4.14302239305556
4.48634662864387 2.81701718681209 4.19597143351071
2.35456822920961 2.38868441269108 2.74479234874530
0.432022491430060 0.595432229831089 8.116707986996716E-003
2.82948832888733 4.47911022761374 6.75356884380071
4.58068120153183 2.80286222054686 6.71587587518063
2.15419031935391 2.25863585493285 5.41159126929013
0.731136583730075 0.994081479041565 8.10487620506744
2.87493481999909 4.50130540711800 9.51801672562027
4.58739389408327 2.95587278982804 9.44379476518322
2.41628127376007 2.46920563170892 8.07608435943750
0.792344503003317 5.07571588829900 5.28264741841774
2.70765553288672 0.189307275368177 1.45243920701577
5.01996677041493 7.58451630035843 1.27609586683562
2.62401957035093 6.71392484643276 7.652854054586750E-002
0.960794221526538 5.37190168824126 2.75271557271628
3.45312900455689 9.21314743057871 4.02930520105408
5.13154726981356 7.78164376561477 3.87369923465481
2.81599212008732 6.86874766146370 2.71760888366645
0.884928943005902 4.89417653221158 0.179036185588407
3.56210076822257 9.16502711458162 6.69643831902937
5.00164694198593 7.45643639553751 6.54256627849836
2.68590715260975 6.80547329955984 5.46136861579095
1.05337715000979 5.17333040846983 8.06417154712124
2.75500522313654 0.295871148943572 9.41030721911596
5.07495342600713 7.62215395793230 9.25503849033125
2.73018498410021 6.84476383094939 8.05032733032840
5.03074896823994 0.770448977546419 5.40639049065130
7.51490921977191 4.78512087634639 1.29376444173427
9.19443584494709 3.34841560051144 1.44874496954608
6.69697712127346 2.50410882637598 8.442078476642705E-002
5.06710317955315 0.950471926046789 2.63543873572238
7.69536574547646 4.86292676858387 3.98945909520429
9.15116204264151 3.26523545521978 4.03124463273594
6.89338682119948 2.47003449070624 2.73972877513320
4.87829117762600 0.761065895818812 2.462768282556431E-002
7.62926528575641 4.92172191866524 6.71645969602199
9.14189329472118 3.38563896920835 6.68730375704811
6.71781027631499 2.57458126824390 5.30826827987384
5.29346120792217 0.924942198182450 8.04517379165763
7.70418652982384 5.17202983130574 9.33662490142995
9.19649126645221 3.52949382941336 9.36928262643009
6.86827488946735 2.67598811936843 8.06778974189594
5.19985569087516 5.04008916426708 5.53417092159307
7.83282518574378 9.25659743095862 1.18300066147652
9.62771446543747 7.84897277309035 1.23705327770115
6.95429126114427 6.98552196486378 0.130294311903462
5.80053558421454 5.76646543174430 2.69428495197794
7.91314348247349 9.39676869088981 4.08846012830178
9.75513587050656 7.98733492609907 4.17458726152227
7.74472618858203 7.25235806015723 2.71514733455873
5.16324163029568 5.12757665901849 7.582691794401319E-002
8.01239583459854 9.49522824918512 6.56270681970843
9.52892554482970 7.65990880898620 6.56359194997970
6.99189537574147 6.86363493767614 5.29687439368504
5.84269077751842 5.75519169991023 8.05688969393806
7.26358584508459 0.536424951587435 9.48475112817820
9.59719886735891 7.76835471403122 9.46055622207193
7.32170130299019 7.50649625461583 8.07697501508746
9.10328956223541 6.37854849617031 2.61781551394802
1.53607012482078 4.30418146149753 8.14994764112068
8.47578766872547 0.845710147935023 2.64673636821051
9.84722465342217 9.27830150569157 7.98917315113389
4.82901499880589 4.43477258502058 2.81085572150165
4.56706439308888 4.80722553215673 7.90227803152847
6.11515598051231 8.98676598736033 2.78167404777547
6.33777304428592 8.94727650340772 8.04856212345057
==================================================
Total energy (eV)
--------------------------------------------------
-740.235317208990
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.03258764889201 0.451471037008311 -1.01900909644218
-1.84213122705580 1.74176479460343 1.28068375270311
1.06597063000776 -0.944175554184332 1.00842651505784
-6.626199654047003E-002 0.739768685586889 1.58520976501803
-1.36116149950753 -0.970532344321358 -0.896048884008204
-0.581326381600317 0.668638655156105 -0.290364567478465
1.30469643470145 4.063216350319699E-003 1.20092041121128
1.907917107522101E-002 1.35994538777623 0.815830836100816
-0.770083680042560 1.77139936020781 0.252014204772892
-1.52918747803566 0.284179147245526 -1.52627709757745
1.01048979022580 0.717144014223711 -5.676073225598093E-003
-0.342055606614568 -0.478890751113623 1.29425606821402
-0.374646411898741 0.604519723161964 0.217742833235159
0.488928704672033 0.122931350766538 0.164579439386468
-0.745814877138675 -0.556036281826838 0.102776825442873
-0.317992641969718 0.605598526077853 -0.367042398851840
-1.50261812321451 -2.72495999570187 -0.168196662235143
0.794640443236767 -0.333886786108486 -3.17120035639418
0.442887814617018 -0.737552664778493 0.515331641336223
-1.04001136707081 0.466538815404039 9.444803310295315E-002
-0.963235359936005 -1.60191520945788 1.19283501952264
0.116096968541483 1.33904543964760 -1.06091917780791
1.87961649145918 -5.363724616548710E-002 -0.789918613835393
-1.23847307426386 7.562804435784491E-002 0.437590099899579
0.489190932428203 -0.454557016047347 0.940874398519269
-0.370497604397825 -0.201030096918966 -2.43444541587569
0.766387632208887 -0.150191376454559 -0.836413574707399
0.779060793482033 -0.580792156959428 -0.893036168469290
-0.234786676670963 -1.12186535582479 -1.55395611056671
-1.56848035010601 -2.81668044591717 2.46512766186694
-1.37336758657012 -1.21395471567475 0.137908450364300
-0.696476929583222 -0.200454553182775 -1.14777763687734
0.724008454728019 0.689505231573532 0.159928546147779
2.08514284269728 -1.25273697813592 0.635855965190001
-0.551982425085352 0.469857088482305 0.496583967703947
-0.639809438117951 -0.190116057049947 -0.712366705683695
-0.204822292484014 -0.684340583226780 -1.65236393087624
-0.730826003988704 7.227444139942361E-002 4.315343739034485E-003
1.782432418199692E-002 0.129624730141494 -0.314122708090400
1.67551478494417 2.26421839818943 -0.197403212151997
0.235111192340130 -0.645416846109486 1.39305828910389
-0.165601150895385 0.479724353536522 -3.07805087898299
-0.376823391999752 0.420979211404773 6.531822222970109E-002
-3.887646332230272E-004 -0.218536526138759 -0.255272422366457
0.195995739540079 -0.362040049923611 -0.121749581373668
0.492382394883516 0.885199291901502 -0.161917274108077
0.577872379069585 -0.336678963275875 -0.286108050186427
7.804989490235534E-003 0.306881513401095 3.930754244313517E-002
1.04900313462429 0.402310801365256 0.719479234526462
0.802597814469301 -1.28516031184456 -1.37940857494055
-0.832940824504645 -0.947813314519133 1.29152980300560
0.143276492641760 -0.281718729876202 -0.225678473229532
-0.194853636322020 0.397076547083563 0.167019248194912
1.73133984082000 -1.54345512553198 0.953019752921984
0.820331778766275 -0.833196170744334 -0.164921725961612
-0.610367286536748 -0.354474861208758 0.377387297474321
0.428288568993258 3.03008151479702 -0.474377196059714
0.177578056658577 0.240734280117084 -4.439374789852719E-002
-0.379437534752616 1.19821883287991 0.485885856140346
-0.773174076825360 -1.52134458975696 -0.623640042222590
-0.136908205744345 -2.362692587491335E-002 0.927045106431292
0.385757081243542 -2.48294070646275 -0.706143580385118
-0.294514112091927 0.373529651546339 0.166513376616157
0.227824729264272 0.356386018862709 0.283863851035725
-0.560963059783940 -0.672340135278344 0.152033669097546
-0.154660574443571 0.778937135993368 0.353804514302277
-3.083430250786964E-002 0.322153226562430 -0.894962230113676
-0.510630558464322 -0.209884091061416 0.809543049519886
0.610320407952215 -2.01854090034051 2.82083748754737
-0.975023056357436 1.42755240852105 -0.872705404082629
0.637817309299221 9.296877036676957E-002 4.248734336379575E-002
-0.974438530705135 1.28116259902770 -0.643762918045864
1.64677046256795 0.526529434189864 -0.192242589022661
-0.620492217568011 1.40834380988141 -1.61410821675106
0.723312740879453 0.536114523094731 -0.259259110787148
-0.352060587613138 -0.642041139053268 2.02337390993046
-0.331820928213322 -0.833683509675806 0.691388263847450
0.795154786762346 -1.04957857989524 0.634965827943791
-0.436929062199240 -6.863257639829627E-002 6.248941756408749E-002
-0.507093896156500 7.236928517050990E-002 0.130899196433742
1.97204399925594 2.35211179343151 0.388297571811548
-0.376299627155232 1.24998959216385 -7.838665450364436E-002
1.02782675848605 0.443238638548253 1.00977774829025
0.230955453511203 -0.859391449820040 -0.911627862776983
-0.234589131777886 0.376463355204626 1.02470048635871
-0.563528473605890 -0.315628288952410 1.29173217147828
-0.310508144455667 8.622097735544161E-002 -1.74671490810653
-0.936679328756963 -0.720031239584578 1.17705054456512
-0.337213312776511 5.700253909052114E-002 1.00759114670225
0.634445350731174 -0.591928889989649 0.831390420518254
-0.545960046875474 0.626935430442260 0.489968076118122
1.10072511765495 1.14108589990030 8.813292128993891E-002
0.365969279992867 0.134403633194140 -1.11779134826205
-0.151949173752137 -0.242986602098923 -0.970163341454463
-7.407381400761681E-002 -0.736403909403974 0.312866100304097
1.94211648658364 1.83465875471761 -0.220392856293778
0.361440757229893 -0.400588827786260 0.405894895074497
-0.966154456030828 -0.315548694921692 -0.338968589676252
0.221917928357607 -8.844676106888365E-002 -0.179098713483398
0.429016083154569 0.402729268930837 -0.423566507448193
-1.18211343955045 -0.510230739848068 -0.370224106569796
-0.798168271498847 -1.34903906013239 0.744346829536512
-0.298840474975303 1.44034694314142 -0.813753317450994
0.362226054633300 0.466460947602246 -0.154676446253963
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-47.0999570623815 -37.1566066470037 -21.8487865253887
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3365759822652 5.49821706660793 -3.42822712990106
**************************************************
Configuration num. 393
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.199402078027535
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06253137450710 0.572865413992325 -5.790108945757007E-002
0.829697764728240 9.01854656232888 -8.151758378920862E-002
6.291244546078988E-002 6.818703180785742E-002 10.6455215485082
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93823999179530 3.88230643473082 9.095219433693530E-002
1.40584841780093 1.54737611148269 1.44775497704259
3.65616127886808 3.66601884198476 2.74209575051531
1.44095293522064 1.56219246181829 4.07647858753893
4.05018440970197 3.89770050780355 5.41285026091917
1.32711380882849 1.60522579917687 6.70797038460282
3.66669024846877 3.66651637881815 8.09992692330472
1.56800080178584 1.60644261333193 9.38115680092947
4.52121953123331 8.59095591574789 -6.244007324163371E-002
1.75500599297099 5.98825105330487 1.38442610697935
3.90400531879258 8.11806018647043 2.65053954306501
1.92797022389734 6.08612403213654 4.14572868645284
4.59013532701586 8.69797325440108 5.34117230741593
1.84574837108504 6.00602119715685 6.67393091076900
3.89757103832918 7.96977838076512 7.89715315961240
1.80266629639972 5.98537489905931 9.49881276401803
8.70154935236812 4.43914590816003 2.253399503931459E-002
5.88464071349849 1.69723745742438 1.31644499388063
8.08129646395715 3.80785183680940 2.70137291926905
5.93478401507961 1.76417230351319 4.11014786968321
8.71585351796949 4.38808310680550 5.32545049024242
6.03069808901351 1.81121036055120 6.63264854261164
8.02326800525298 3.99035768044063 8.01544106902791
5.96141003651653 1.82384981544465 9.50641640195886
9.07135995552446 8.93096839908128 2.725282479144915E-002
6.01619728110213 6.00620449248652 1.10581772498255
8.61862630369866 8.68322598675775 2.68468662217726
6.69610112405414 6.54464139750071 3.74949508267520
9.18309702578788 8.87478045833802 5.38674489612828
6.03871931652909 6.02051735160081 6.44183280607960
8.72450380695873 8.51575868868382 7.97969658108778
6.65290892767024 6.58290203583821 9.13304602163863
0.409450495375083 0.576465876584404 5.58655106636701
2.90232233253420 4.59246214091406 1.38892217357311
4.48192449252582 2.88410521738862 1.38995422150367
2.13080210317107 2.26453238847304 0.113676770776642
0.851801686265292 0.748657026772413 2.77523236944989
2.95181762902369 4.63938883909983 4.12099618123166
4.60449179231571 2.88366895861961 4.18743095177377
2.34071035803236 2.51002511646822 2.86446308906539
0.375847087842527 0.484933587550360 0.125678271377994
2.79404532822671 4.48303729389960 6.58853858390859
4.58484666401681 2.85725408466483 6.66458934525848
2.06966652112254 2.28865501400793 5.41211590029767
0.693791046348815 1.07470494787919 8.10312461792129
2.85436360440242 4.52508347875597 9.49630735000709
4.62824244968571 2.93798496439367 9.50645999226507
2.47985481228107 2.46548672197736 8.10936803292223
0.750338249949459 5.15400765369789 5.36975988784797
3.52704606848428 9.19035305744906 1.27186415450579
5.03267299868609 7.59161230583224 1.24374445607019
2.59256233981274 6.68246252213868 9.346853698300839E-002
0.918515246403847 5.41352249470780 2.79076056308745
3.51376661015911 9.19710783915340 4.06720098437204
5.11737030024634 7.77629761734259 3.81875590707248
2.81082325654352 6.82536487733517 2.82973541021785
0.880629650249180 4.95552293321546 0.158065853030951
3.65930314462940 9.19766128018357 6.73969218624424
5.04393269263014 7.51636151715228 6.55145845285859
2.67358457551851 6.75504782637781 5.43572668595557
1.04310445037527 5.18726779611599 8.08537243643405
3.53439048311377 9.12673199571576 9.30848159061038
5.11303287372328 7.72086219318323 9.19772580633599
2.80153746470001 6.74854938162243 7.97527069828726
5.05592013673911 0.764093471639470 5.39170483814934
7.43139320607100 4.73940699543333 1.25118054876095
9.10932658311974 3.34977788263693 1.38483899592689
6.64462104961910 2.48530636763147 0.115975811027154
5.05415477814595 0.955418998591113 2.76405159428826
7.64890304147151 4.90800209789736 3.97075513526421
9.07657696036142 3.24059462733252 4.03461332552948
6.76397316394311 2.56335729996014 2.66853592316016
4.98001506898670 0.768697379732086 1.257345626030732E-002
7.54435860596710 5.00815679935947 6.64574338365206
9.17470975526576 3.49191838114726 6.77092404191805
6.75504731222547 2.56904166560522 5.39717783685426
5.28433729839158 0.900993098549711 8.10825095488986
7.71134676275426 5.10073089687341 9.32977782301731
9.21632840256816 3.56145375830384 9.33481170574455
6.82852216447223 2.67641919875334 8.08200790584527
5.26641660389996 5.05427088260905 5.52391112766955
7.70130413233984 9.32167084629876 1.22366465119848
9.52976963698677 7.84864299548020 1.22013726571932
6.98503445987098 6.84599822921005 8.884218539835236E-002
5.76763455568334 5.78772736603037 2.63777897626215
7.19692162069891 0.558848206134441 4.20987543974972
0.726613748155602 7.44759692612886 4.12100008581382
7.80296424107807 7.23796250511305 2.76839175454529
5.22741668878596 5.04841870092126 1.373697081936795E-002
8.06123500465461 9.46180082377897 6.54270062912586
9.47553324866039 7.64528767349975 6.58313024089274
6.99681189858748 6.94954235520751 5.24429502027944
5.85444572987371 5.77360218721084 8.00975247914278
7.27673233076942 0.571235866322107 9.50828438789579
9.52270842430564 7.69403401391943 9.41474998976855
7.35690698583203 7.62885499457160 8.14569047758337
9.00116121202080 6.42313220927424 2.76644525273681
1.45163643002315 4.19733065975336 8.14052256022161
8.36258969236919 0.906501159093967 2.61454512256329
0.883926495161013 8.61402550544247 8.04998191333783
4.68683145990379 4.57310996797618 2.80616077442749
4.31237071302931 4.93872625808403 7.72829878617190
6.15945808609357 9.08362198598542 2.47987229423063
6.41444957678570 8.95751707172776 8.11300481107338
==================================================
Total energy (eV)
--------------------------------------------------
-739.783600982661
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.299607652777613 2.09963463693621 0.786444149846819
0.100294974033782 -0.977054706568230 -2.568179450840286E-002
-1.12376726079248 0.388170518379579 0.661691535834562
0.686300681873459 -0.963593952900825 -0.601673147980086
-1.34064154829520 2.15844511186340 0.370212717358340
0.123165792229892 -1.17889344444309 1.23118819670971
1.35318591591701 1.21076703415493 -1.18452920100572
-0.827617591243954 -0.706015801106669 -0.194571539105654
1.05364344636372 1.06709185840563 -0.356967608398975
0.788992307911331 -0.119892032205108 -0.293860607077713
0.220767647031447 1.272959411733962E-002 -5.012915230112158E-003
-0.985551852143012 -1.46404829373926 -0.585215178250837
1.08035588710474 0.143946565193507 -0.951787692772492
-0.837271782456931 -2.03970460024538 -0.523300118561815
2.24044131494467 1.74423051007422 1.27404509597544
-0.167230719026354 6.346896450987291E-002 2.764029362110243E-002
-1.98181537812719 0.124378654229431 0.514702977396450
-0.759038985800431 0.930562673342937 1.05923900560557
-2.70076840294855 -1.02807617256473 -1.37187861406256
0.834957766154150 0.190273595574785 0.710201308051595
-0.575203788699781 2.53900846702199 0.624236962202674
-0.777893544847948 -1.66162786849780 2.35799424901246
-0.667799288156536 -0.822140368975092 0.546242950900502
0.884810139437790 -1.50009837927263 -2.18960110770319
-0.896053965435008 0.247828563510194 -1.40135569232621
0.429573252072904 -0.646172915915434 -2.34309281331100
1.10858192818536 0.441667188396984 -0.274109823422424
-1.33197952646456 -0.821149640825107 -0.423531672723975
-0.695558653283652 1.85718588399998 -0.278166887149355
3.11890039912979 2.58737655255932 -0.218071472451695
0.726922174102412 0.945231244581706 0.824804868509659
-0.331059443815926 -0.329337911676219 2.24386267079278
1.04321747993094 0.287776808138701 -0.393347717552776
0.123889007635368 -0.326034601909062 0.159767785381246
-1.465470269882531E-002 -1.12144826149105 -0.791064146475454
5.925400521151773E-002 -0.405519797803571 -0.151557970626439
1.33205190779304 0.599730095500673 8.086958049237999E-002
0.322839500318754 -0.759894527567299 0.562351045850358
-0.946612424533459 -0.270116514106916 -0.813973894492009
1.870837045832668E-002 -0.341379407235041 -1.23595281818239
1.53150315727537 1.75422921795632 0.470204004980270
0.162259289252714 -0.568993655294579 -0.556328066715997
-0.375790941917874 -7.565637060472315E-002 1.21540997681015
0.839982138357045 0.269703217301738 0.463899485507200
0.739567962403758 -3.880065643106337E-002 0.469236681094495
1.40167419345458 -0.128324699688249 0.225840058338416
-1.27123225471551 0.952931413863425 -1.79694234688179
-0.531716669045362 2.342360278900395E-002 1.141947785317013E-002
-1.786126060362139E-003 -1.25783638620370 -0.649834543603344
-0.304737399557690 5.887790195908534E-002 1.03802349971659
-0.782444256358627 -0.834209100976185 0.493119863501123
-0.162896381148642 1.832482262971688E-002 -0.472194750200179
-0.608375251252801 -0.394563696941757 -8.776056410565250E-002
-0.916744921647462 0.460839501996382 0.113295036158409
1.28419721706770 -0.973476235761918 0.819529638344263
5.036177321119863E-002 0.908919677842642 -2.02047059046563
-1.05012144316881 1.00061347025344 0.354195433870276
-1.55917997953167 0.661442807982542 -0.677779352776548
-0.574092954979096 -0.621171285489969 0.138242476469144
0.241869298453244 0.503461947733077 0.802495705420579
0.787294835759850 -2.09849344553628 0.235617873664373
-2.14901716900017 1.45009691755667 -0.258327525193621
0.451146824875865 -1.64982887371469 0.370282488919783
-0.893320201743984 0.366591327233281 0.849484265632568
-0.271669945879530 0.231163975340291 0.415182698284029
1.48590868615027 0.517917522702330 0.759116807813872
1.43862671766078 -0.538308374816838 0.294942128788866
0.691131685375946 1.17381972632685 -0.229771033882870
6.399265224570065E-002 1.00747094657298 -0.503273888112643
-3.972250923641580E-002 0.450953994089762 -0.540789078624161
0.427303557939131 0.298210574309873 0.221390601251442
0.577292832342701 1.04235413030287 0.992608826512756
-1.87289100473487 -0.659500915976054 0.537314015597307
1.30838948784946 -1.20487100330612 -0.541550976741311
-7.791127701698307E-002 0.434288761812874 -1.45807331125544
-2.461588853254313E-002 0.754790572358889 -0.919408111269770
7.858260859578711E-002 1.00692580981099 -0.591178905346086
-0.393605973276172 0.496368465055811 -0.813457142275342
0.502380040209789 -1.40224295789586 0.145659535676707
0.700650655073708 1.37332796907701 -0.459852694057011
-2.49795928986014 -1.68570944499816 -2.19598849242180
0.967096474173808 -1.33202718623725 -4.086360459994759E-002
0.933610475786665 -0.199351892770172 1.48832892687318
6.074547149424828E-003 0.704202694611613 -1.39826459012447
0.877729651569442 0.775881543570039 1.92388595375930
-0.575120383297375 -2.28443198722614 4.664078936874018E-002
-0.529497201418557 0.122206043558017 -0.322279875409051
-0.696085238828889 -0.139844956318680 0.279898018048690
-1.72401152970111 8.315928589023210E-002 0.719473734516864
-0.131688332457597 -1.035556478518107E-002 1.32523592616945
0.583163477213291 0.106076792678317 -0.538077449506206
-0.517274762541746 -0.433852355233312 2.23959697172890
-0.586200718031417 -0.614756678810012 0.377994686113862
0.462278479516088 -0.578280206427361 -0.624288457377167
0.510666205932971 -0.254473239281974 1.00197425751078
0.466097709934608 0.125990697865902 -1.08498748526922
0.687344478597894 -0.381292585444695 -6.357127479044528E-002
-1.26248280995023 2.13216177866998 -0.336188059333006
0.454711042200436 -0.117908312122300 -0.675064141245904
-0.139150007075806 -9.459198009590032E-002 -0.163950426607075
0.314288710471940 -1.872635462631622E-002 1.974207291089334E-003
0.347092078306487 -1.48206458611995 1.64741470747142
0.150334387413690 -1.60334662921193 0.325278979178397
8.315995643565121E-003 0.250985819383127 -0.260871118780857
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.3869273437239 -22.1149285561437 1.45619347897423
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.8177064925387 12.3547202129047 3.77509760690993
**************************************************
Configuration num. 394
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.199402078027535
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05773971588325 0.568577861015068 -6.120375008473741E-002
0.829485733170838 9.01644249770362 -8.496830160769199E-002
6.291905472705842E-002 6.819419519573684E-002 10.6466399136578
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97025280818487 3.89832752964861 9.425035385392332E-002
1.39689728851552 1.54774342344130 1.46719859922616
3.65622917863020 3.66628952553577 2.75432311333851
1.44615803483411 1.56063553200224 4.06946109613804
4.02227380315993 3.91235789881989 5.42381966010998
1.33835088686704 1.60217328434209 6.69542682096473
3.65945408883454 3.65575606431948 8.08671591041469
1.56528062011656 1.62068990448801 9.37832712941539
4.52143685138234 8.61028403666654 -7.173456172496136E-002
1.73917672201539 5.96814968382261 1.36269186790727
3.92680175025481 8.11136079637382 2.65151022619665
1.92176051911520 6.08861009146945 4.15739314650236
4.60295700271270 8.69782963966022 5.34958321866835
1.84566290519602 5.99130941109332 6.67306443422484
3.89712526176424 7.96486909184319 7.89120864124423
1.79340722633558 5.99029006734114 9.49219173183802
8.68672664542524 4.44156970848298 2.748531461002220E-003
5.89331988349590 1.69868215068906 1.30906053764086
8.06327718363401 3.82295920693866 2.69852203568860
5.92237375096378 1.78220050508146 4.12739644606435
8.67814454091101 4.41985205543495 5.33707509946136
6.05914595328594 1.82433741212319 6.62381524382640
8.01959367250140 3.99313145028325 7.99997095684240
5.94049833491568 1.81714174765019 9.47882593715894
9.05738227571619 8.92868937337353 2.325730112801071E-003
5.99617037247130 5.99717452322308 1.08966530814496
8.60704380079243 8.68082360326212 2.68745261353853
6.70137979259817 6.51278313565664 3.74800635180852
9.18090955074941 8.85264375219566 5.35868216050160
6.03685683555750 6.01704671444554 6.44379850810937
8.73333328342800 8.53797780709523 7.96845052208108
6.66133443361932 6.58056243406289 9.12405836837796
0.431790709001714 0.594475529907272 5.60765007008466
2.92503872500097 4.58023463805539 1.40770193830348
4.48780615418880 2.86256677107654 1.37745517333763
2.10077121431433 2.27857057541633 0.103685573670487
0.895861236868872 0.775987792165510 2.78172341068092
2.95831820835126 4.61084380202566 4.10265847387942
4.61295009624903 2.89724759997146 4.17883080615318
2.32650279420893 2.48538356157950 2.85980876327458
0.393432769182650 0.478369332675894 0.180765083501388
2.79077952481709 4.48174195276406 6.55930972978371
4.58134601143087 2.88151095675879 6.67581441071848
2.06695821035732 2.29386208120267 5.41538491693956
0.687565107898205 1.06965590223977 8.11393592199377
2.88816981745447 4.55357717808851 9.50966962225658
4.63402088773520 2.92542505319233 9.53501346300082
2.48820649872842 2.47044177280234 8.10657639953988
0.748646575773457 5.11385918988546 5.37559402830789
3.51668408464618 9.15394663556466 1.27205708026601
5.05684644279832 7.57611636418748 1.25563622145739
2.57138223377827 6.69112040470731 8.221272662695232E-002
0.906549716010341 5.42970061062295 2.79398304412067
3.51551348689503 9.19972181994145 4.09602945515395
5.13223163124086 7.73993913226417 3.84257013383346
2.80023744096845 6.80560918253200 2.84381727393594
0.825705317051422 4.94652379019640 0.157532613057579
3.66548084162310 9.21140131859499 6.74040516356487
5.05040911038171 7.50510470776373 6.52207404217828
2.69239261501338 6.76136835888341 5.42575289577343
1.03972948377370 5.18601375431736 8.10008272707782
3.49282622242723 9.08664739996118 9.30776804026902
5.10268835678851 7.72865106150385 9.21127144264493
2.80844555108366 6.74237398389049 8.00192898715092
5.03586330010522 0.739652806914254 5.40432900055916
7.43144701915029 4.74914335005823 1.26525667747498
9.10920484933428 3.34566089956463 1.35158862107088
6.66227127281584 2.50636981323480 0.105583865033168
5.05813772155279 0.940643206774572 2.79164118200362
7.65081373466774 4.92114009340894 3.98551286578874
9.05642383700875 3.25612848704335 4.05185721709383
6.77060657380370 2.59742490170795 2.65716491549670
4.99525308530678 0.786643131853382 1.981787000268414E-002
7.55118930595721 4.99508522513685 6.64587196851199
9.17843000763916 3.50702188244419 6.75985892554275
6.75712754913971 2.59317416388390 5.41939967151993
5.27841805653667 0.891414277160059 8.10901838407651
7.73429829638817 5.08534129772318 9.33550433465747
9.22634078029169 3.52654644921222 9.34599615583570
6.80564510431560 2.68585338061324 8.09676659982316
5.24444210874919 5.04387381611527 5.49567674535158
7.68580530624179 9.30035714428707 1.20950877814013
9.51375489269792 7.83825015948299 1.22987173075680
6.99851907284440 6.83846494865036 7.760283901718147E-002
5.76186981795033 5.80915393160601 2.63744486699893
7.21558845781167 0.556722024065921 4.22108264072045
0.737259884600823 7.47265729272473 4.09804271159264
7.82535571371334 7.22774955603481 2.75970527863371
5.18644720415700 5.03691374656058 1.990003423008876E-002
8.06335520381351 9.45638725245186 6.56220875153429
9.44538615953669 7.65757897184239 6.60267729142291
6.97212608830671 6.97431404889357 5.23773027379712
5.86788235061373 5.78882221363520 8.03644609901765
7.26304619851176 0.559014029492029 9.48967804166118
9.53910811297820 7.66943982147243 9.43441674480220
7.34787768809653 7.63727892788233 8.16105682047226
9.11101580876873 6.57458797594834 2.78775135071427
1.44986690823288 4.28436940826334 8.13260689725585
8.35921459259028 0.909961985502419 2.60666073577277
0.898948280709094 8.60949910343859 7.99018178188939
4.73500182358350 4.56429369949182 2.78131832595616
4.30656380706912 4.82893439607104 7.69658149693492
6.16615894075199 8.96811745015067 2.56369796987469
6.40549390302677 8.94561074380214 8.15651178305874
==================================================
Total energy (eV)
--------------------------------------------------
-739.735805601656
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.631878096827356 1.13383274287596 1.07261282643459
0.379753838473450 -0.232920706037210 -1.69885041678295
-0.174347117475511 0.583606504702093 0.115502764189390
0.842338414265955 -0.187826877014212 0.648799888524423
-1.00740560139477 1.35023220636310 -0.470959950786623
-0.295245453704585 -1.23388349876747 2.21968153078529
1.07914298516368 -3.460003196640971E-002 -8.094767085074304E-002
-1.02138190045676 -0.674796506281726 1.827401158984643E-002
1.00453622484446 0.662028673253564 0.135050499415898
0.960011482365450 7.822557623941687E-002 8.343096030751207E-002
-0.133205274919580 -0.575668120790190 0.368763839916928
-0.433103556601993 -1.72084068079471 -1.52709440338693
0.463896378101773 -0.185323680640596 -1.29665086144340
-0.669046070784306 -1.35980853212895 -0.565366616938886
2.19183775510124 2.03819871101397 1.47830694012906
0.479125605496839 1.163891929577979E-002 0.600664314087878
-2.25866936570848 -1.19851342470123 1.08387401885376
-0.681779542987946 0.999998829139904 1.02121577038114
-1.88968773261570 -1.22620128858847 -1.72897546154692
0.877748424594643 -0.163041256121277 5.143535361806668E-002
-6.355762805752008E-004 1.22679919106679 0.188613798230378
-1.67806649820272 -2.22918823424514 3.50012989417154
-8.078338816607111E-002 -1.51762936384512 1.29854045168725
1.53108480762260 -0.794110233746830 -0.755704222898832
-0.227990191929386 8.954178708588192E-002 -0.237332229434834
0.939779039035190 -0.305389144400172 -1.73567451372737
1.22499805940106 0.850954332409740 -1.12952629539093
-0.739625464506354 -0.206651527845821 -0.590040892158310
-0.785907561105872 2.83443762978815 0.668159601064619
2.27338869650685 2.01914075098743 -0.713077854752420
-0.332713380188065 0.336985286198610 1.26720290230801
0.272683182799082 0.385371127224868 3.52741975705453
0.241505176460142 -0.607104577787918 -0.851950603182909
-0.648372313137820 0.102555511211466 -0.375297199805608
-0.203011817679528 -0.996953477717170 -0.377738243462431
0.551425184276585 -0.749578570590152 0.385013943169413
-0.425814207459858 -1.05569609053133 0.365261723712465
-0.157452351724588 -0.205327483199224 1.06141048294846
-1.04777528190657 -0.441577348339890 -0.132048772086186
0.799313750940447 0.487999499856913 -1.26539987750532
0.811384459308358 1.31193836936491 1.067360071289103E-003
-0.220679868251030 -0.173545449216532 4.248867457226467E-002
-9.111695412241523E-002 -0.718208533502783 0.828797194722274
1.18088080398326 0.470922139839986 4.149148206358683E-002
1.06597910498880 0.359326657246554 -0.276239849265022
0.929332641547132 -0.266432841578506 -0.217982888732167
-1.68797909880337 1.30140056372793 -2.57531450016910
-0.782533146754660 -0.275700146655514 4.746165152833896E-002
0.461419687945282 0.116689108204051 -0.489405899814126
-1.542800680248493E-002 0.336120001020292 0.903570286160358
-1.08979423189831 -0.272517547111018 -8.919826377656034E-002
-0.110228607776935 -0.377136731332077 -4.024856890495537E-002
0.391399725719889 -0.780248230766355 0.127692585755191
-0.573999077122269 1.007687179813036E-002 -0.366319575205879
0.536489161619042 -0.286433053050145 0.441033759958449
0.671866136091009 1.50694078343410 -2.19452545236978
0.668244218289670 1.89655182461550 0.365028854563388
-1.35463984054703 0.138979776376895 -0.446085154479203
-1.01131669951974 -0.652261015894668 1.06438646000413
-0.459942866984667 6.813462130234184E-002 1.44346063322141
0.148059553949111 -0.155140155136464 -0.317342990572671
-1.86477242293444 1.94481409080940 -0.122048616502907
0.785575699321415 -1.82077064286743 3.744458480497428E-002
-1.16362464950455 2.626151535282430E-002 8.716730332195856E-002
0.969537655201400 1.40678038158919 0.329197465959994
1.21250474437053 0.583587799942922 0.511811404156324
0.927486339003794 -0.367613405522928 1.20856916083464
0.167043096921907 0.259442164165810 -0.661578513254632
1.15802217096107 -1.68684714137207 -1.05955953951794
-0.578073181252252 0.720381050280939 -0.649077930353238
0.532957623838314 0.109531141363555 -0.103149209694679
0.239087130498997 0.400487931359876 1.39329696974004
-2.34818885418612 -1.21811371138281 0.240246158154387
0.443432083516891 -0.487738679400072 -0.606858179217281
-0.187120528868722 0.247231251838674 -1.05061946944183
0.154766859099548 0.692986181754513 -1.75225647221647
6.916009969484772E-003 1.05922525893436 -0.531762656385957
-0.915260254084164 0.721410217414917 -1.37336241619679
3.821197513777808E-002 -0.909270721703244 -0.335923975269724
0.935834529508355 1.40231486691800 -0.976939684147221
-1.30576227669642 -0.449492272754949 -1.04033981937001
1.18621388543646 -1.04822891577829 0.108882146462199
0.976987851276249 0.101832467319891 0.967968225707091
-0.494362516895604 0.279111051095220 -1.28994153449963
0.948416449872348 0.471764971523576 1.33548128128277
-0.986553065503757 -1.76897528125129 0.281252342176211
-0.210550878392512 -0.381383851688634 0.125775988897358
-1.49345684730431 -0.114483899733329 0.946376584419705
-0.483692283152350 0.932757109456980 0.710171114454255
-0.111256231996023 0.373019503537244 0.638908239145536
1.30233154759163 -0.970008282852394 -1.54628539940914
-6.798127491330408E-002 -0.923969326636627 2.44854296159496
-1.49131218360095 -1.57231967424956 -1.32754305473639
0.916723093541819 -0.475355928930885 -0.526435573664530
-0.246587063276688 0.704692893414752 0.149070923115249
1.17363673261620 0.512214526549382 -1.49729494332218
-0.563478023223936 -0.928746833707684 -0.166520053464251
-0.534576180046795 -0.189086756649093 -0.139953866522227
0.514152134505182 -0.114165794029939 -0.647738575519798
0.245174088370075 2.059630559180705E-002 0.301306520082252
-0.430952799616384 -0.685705608989489 3.799785405005230E-002
1.20067413753618 0.255373540841035 1.46637623144763
-0.642224982028877 1.74002476079405 0.613482579073350
2.597258282684516E-002 0.299718083534481 -0.477334962641982
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.1361065180421 -16.6234806796858 6.975476797533725E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.8987098565042 15.4851832850268 8.05028412447990
**************************************************
Configuration num. 395
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.198489458924918
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03235258765106 0.538368326859960 -7.524620992032388E-002
0.828538959455765 9.00646095804153 -9.023156927422463E-002
6.293996738400055E-002 6.821686117213693E-002 10.6501785797911
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97251646231935 3.92593483462382 0.116037870510364
1.43057932472052 1.55692418008151 1.46928583064313
3.61436316246048 3.63856829665881 2.72112049786590
1.45978356101571 1.52793992249903 4.12963478390567
3.95455713319309 3.92956045124563 5.43214925917151
1.42177784588066 1.53783897763297 6.76875617664758
3.71375139691626 3.68417386030206 8.10284063499002
1.51144337224368 1.65880968035835 9.41356704989734
4.52518830291218 8.70906061892191 -4.646435809616653E-002
1.78333088092976 5.98716146329299 1.37792926046999
3.93508005640711 8.01904706456185 2.67705911716982
1.88847013171302 5.98204112223198 4.09139254907293
4.62617031724646 8.64191718073964 5.33605169556101
1.86994004647275 5.95472308435639 6.71123636350497
3.91969919735474 8.03196920122412 7.95785308668225
1.85677966213071 5.95333901179004 9.47905220563150
8.51403861486166 4.31675157734123 -3.468186124144767E-002
5.90275808696982 1.66432260555757 1.33235486420297
7.98141542948753 3.81103440258730 2.62559146135761
6.00923958270949 1.84670156334813 4.17572897692916
8.62309192158235 4.53523586583965 5.34420140378408
6.04419238696488 1.79505999269131 6.72278427542387
7.99430752239902 3.93543476860009 7.99009472027977
5.95322451329262 1.77951120229513 9.42589647764688
9.02573366597554 8.84588915952403 -3.636216299697952E-003
5.98789918468320 6.05822889956573 1.01739612177432
8.63734147086022 8.62645482135349 2.57044455538270
6.60328109384482 6.40250631844651 3.83838270162373
9.19485637641228 8.88087007160810 5.32475268404383
6.07516626197777 6.08525186994077 6.42622864480542
8.79610084762857 8.56524569304059 7.99445411327865
6.64131991034416 6.61518988453502 9.12478557911847
0.500829740126186 0.540033480979472 5.55839582743809
2.89676848419213 4.49973959923332 1.45189036415497
4.54838539017075 2.74880152942369 1.27198047274628
2.18446222640187 2.21850956851154 0.113345969556081
0.890237592335466 0.733747437850130 2.83099648287720
2.98418924912197 4.53099451900638 4.10546538173493
4.54101404877732 2.88428924299061 4.16809219692561
2.35534826583506 2.46656272909427 2.70256087814862
0.435563752358782 0.534883651848584 0.360559919125568
2.87072901753801 4.48081436686777 6.66351188596529
4.55617925152143 2.85348309605957 6.80274732620424
2.06109241562884 2.34084852967961 5.41478133181727
0.678432073003205 1.10413972192366 8.09877837727533
2.98778685078010 4.58686346971691 9.48081990770315
4.52161394040864 2.90741949062975 9.45670486692696
2.42484117160835 2.50637164550293 8.06096563744907
0.787539636416737 5.11320370801875 5.36839642948025
2.73714187814254 0.180974834439287 1.48239992144930
5.02415788808471 7.53952131258939 1.30498110307235
2.57370636521075 6.63114808003901 9.108588319469836E-002
0.885315782234949 5.41466411272689 2.76678842692483
3.56824897108740 9.17425414533493 4.07730907292119
5.18783790225373 7.64566081177007 3.89075240792545
2.75287954024053 6.81835397784205 2.66553391901828
0.738455002467432 5.07247550903558 0.145905750484256
2.73942404513079 0.242771311324757 6.79434988848266
4.93016710779840 7.47730100288944 6.61153759575531
2.66265009860660 6.78235552421109 5.45602549377882
1.03797627540367 5.11998229695712 8.10418036799602
3.38302538681917 9.02018793109682 9.26510020083059
5.08710702157353 7.62305363883617 9.21899806746688
2.79013395021402 6.70239537024000 8.05449603608704
5.12101743495359 0.759558905422504 5.47058754154438
7.45955695121999 4.81787249895276 1.26779835124255
9.14670707107363 3.33336410218444 1.38269031564917
6.66342323626555 2.44294285877879 -8.108033224588217E-003
5.16508621800706 0.912210292858753 2.76959579706131
7.55802999584583 4.97562877514549 4.00702221183344
8.99818461559935 3.29797479920189 3.97446907448560
6.76939774013259 2.61110162098621 2.67750696557881
4.83850429387043 0.801559868337483 2.237143261155387E-002
7.48547160059106 4.94431790824985 6.61988099894559
9.11721249739267 3.48242030981722 6.63922699782306
6.74187937309131 2.64849210598396 5.36641553908861
5.29965143939226 0.895900986968982 8.03892751397501
7.68617671398574 5.10213731342501 9.23188577225414
9.11515328452938 3.37361539389743 9.36277553252245
6.74812053046561 2.76217736331809 8.02677835096645
5.12101617090753 5.15029797975604 5.47779622945550
7.67556567942188 9.17890347419638 1.11689624147689
9.46020521274090 7.73435572659580 1.26085595255923
7.02052494577400 6.86440297519589 4.350173936177651E-003
5.76759287269675 5.74338014450903 2.59413392215288
8.04445635309736 9.42271702185329 4.19393876262544
0.783918997764998 7.42777186761002 4.14066702684433
7.77246743986987 7.14360185478444 2.84460616338618
5.09885900784169 5.14620207607557 0.130613227361491
7.26275592653600 0.508669369403285 6.76210843708009
9.53240496264132 7.62493676568357 6.54250318627293
6.92882854118885 6.98307882996562 5.36015618364641
5.81958761035562 5.72764773533031 8.01026109835272
7.33006113684580 0.554240166219203 9.44638315610026
9.56124239059405 7.71120998448446 9.51363431870357
7.35205600165059 7.62579990259975 8.02481042666264
8.83702141155421 6.52431017941451 2.63718155265359
1.28051468740479 4.22752374819727 8.26374583309128
8.34196196807001 0.966901111113645 2.55734276149824
1.02849262186033 8.59003024991294 8.07066920180306
4.72194824482514 4.45205810298501 2.71262870408040
4.58092215501022 4.79594857515823 7.99650956933349
6.17944717268256 8.96873248054829 2.84770184731140
6.41095437413811 8.94296001695695 7.91618848114924
==================================================
Total energy (eV)
--------------------------------------------------
-740.813450175370
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.507603460311287 -0.374035880417217 9.688756627713836E-002
-0.212842439479196 -1.38353953082023 1.09163426821681
0.288259361796099 -1.30657559670305 0.891720737815626
-0.658165410041926 -4.514749251794137E-002 -1.23877378856912
0.843707502325903 -5.091876566348392E-002 0.355204019830855
0.536690793739109 1.08576845126068 -1.47212083266381
0.389445871261422 -0.124807940971779 -0.643580665316802
-0.359276381774726 -0.824454350157072 -0.870883616304082
-1.97641810161190 -2.85495943200598 0.556835257360440
-1.00821132161359 -1.32994588048832 1.007981670321190E-002
0.143101400066011 0.959754682051299 -0.671855294538225
-0.663407892777576 0.941981005914868 1.33110894769805
0.544701055132728 1.07900654285589 2.070840702186194E-002
-0.149895874827123 -5.920687266423864E-002 -1.60054862288424
-0.292603843931753 -0.624907773253003 5.942658432818077E-002
-0.704066927546148 0.358614948740566 1.15708180022005
1.91910763662662 2.21255839549303 1.89933292569239
-0.407225034027910 0.624249448824354 -0.430357878907384
0.949258353231875 -0.317833843628084 0.764324623521651
-1.33876598794604 -1.46551946704605 -1.01001916383481
-0.116750432450442 -1.94028198392840 -0.796127606817553
-0.745833131000185 0.302732754811916 -1.74718821753100
5.813707454529499E-002 -0.545298275559483 -1.50153960149488
-0.611340901797018 -0.217452159573654 -0.823546349572683
1.50838271393847 0.770772085910754 0.398730039757190
1.41072448416177 1.16094160701546 2.99546286895614
1.10662830825264 0.313485168918503 1.74224517269369
-0.400176388581847 0.798959358068349 -0.845964820438062
-0.171058254796173 0.185493552073533 0.936070668101132
-0.395732748134640 -1.04110600047281 1.70350329132445
-0.391074442986784 -1.13289656373654 -6.704189782393280E-002
-0.638360836100815 -0.120982294658906 -1.87547506021577
0.887378211267208 1.29523033975281 -7.081943066984994E-002
-0.605377708496151 0.904689769601425 -2.26066930250802
-0.813777421271895 1.20467299631857 0.803492039411245
-0.132945197731469 -0.204530954561781 -0.817305553207656
0.695686716288608 0.486677036088519 0.277825034267179
-1.63740115978242 1.56453135220335 0.464204498311497
0.245320019434373 -1.07162335129445 0.609157842636631
0.143041727637522 -0.259460407187426 1.24120979923294
-0.672296629480449 -0.361484808060499 -1.93743270710139
-0.542044891058010 0.549757456622505 -0.609697758434493
0.350261559468507 -0.140773249810372 -2.11147031347834
1.07298769478326 -0.307190920940858 0.529004781334964
-0.244975962956382 7.094764666257072E-002 1.42204906805665
-1.04390723386203 -8.203713493550641E-002 1.11012350071751
1.10590141039878 -0.126995648799412 -0.126225450147214
-0.551418180972796 -6.577249756240271E-002 1.26430732060471
0.975347630629179 0.140967799538512 -0.419349740020489
0.311914632197218 -0.296314121914477 -0.853435803212102
-0.368816495391394 0.462218512645540 -1.24399492213828
0.877286650697435 0.545624387821256 -0.100267794410470
1.742811022901154E-002 -0.714693815455060 -1.054647090202322E-002
0.340050752480010 -0.665458202681661 -7.227822147827173E-002
-0.537600533416467 0.282934279885050 0.156705905295274
0.740511311592962 0.208658728947944 0.785869486072987
-0.202999884624644 -1.88934835838371 -0.558152152445470
0.260246290653270 -0.771628087907489 0.175740390556099
-0.141728988177242 0.896500635409709 -0.266228070293722
-6.965214937390017E-002 -1.85738710010726 -0.930134037325172
-0.850762143423564 2.95597952050256 6.134753833781782E-002
0.111879962628079 2.01134071121782 1.66107397651435
0.163070095148048 0.816953117890712 1.11601333805754
-0.380578133704921 1.08992807509880 -4.700795143782890E-003
-1.07499352141286 -0.157544638626801 -9.990779232008370E-002
0.395894828174315 -0.645980937359517 -0.416826407731270
-1.02789461836151 0.501161775694913 -0.293089354175766
0.441601370615140 0.805129200411749 2.07158774187005
0.485539872073050 0.235839240350766 0.841443801740212
0.106426639196151 -0.667002593638526 -0.534569043605610
0.599255235169216 0.557825045481384 0.499868774733993
-0.256678904131099 -0.118788113161451 0.102807828186902
2.08316632775658 0.319108171681138 -0.991079115512766
0.519969925824242 0.292355937314216 -0.479683731923339
-0.100845075410837 -0.182347621086065 1.23010568372611
-0.183998160690991 -0.308169394989784 2.02152513524636
-0.820510803832387 0.587710685706801 0.957684159982358
0.453422918338175 -1.00652117168776 0.542516685338467
-0.401781066611804 0.633491851334267 1.387203375541420E-002
0.825381427238155 1.071376569837675E-002 0.748648925895792
0.155358064786739 -0.133009879286350 -0.513864514579360
6.318259927337649E-002 0.302204332939465 -0.255131039272102
0.782278006920339 1.72935397334235 0.332714387735638
-0.629507741026882 0.213115725661967 0.115605365563859
0.641155698430086 0.715853463234457 0.694864208674754
-1.45442066354786 0.189018063186436 -0.844286384896435
-0.549956708369055 -0.199436222052903 -1.58498124925391
-8.389677504905864E-002 1.06218009371110 -0.149004160122550
-1.20240267545605 -1.64186854964285 -1.73206296862289
1.27941271591674 0.190294158477047 -0.783246126652630
-0.717417138754376 0.653524257106624 0.371790736821449
0.586730448039373 -0.288892162096153 -0.692957344862143
1.00453290449887 1.30887169004268 -7.032987678242208E-002
-0.521089943159471 0.263021520928327 -0.388879287851893
-0.422084832281923 -3.444382110508793E-002 -1.24358145225493
0.771161372281103 -0.141853861634471 0.460636517900589
0.183076417932877 -0.957829579439138 0.804410700140491
0.779914773237645 -2.53790339343447 -0.237805153192821
-0.624884610485189 -1.23460610491016 -0.356684078273116
0.143737981161978 -0.564954240799048 -3.043710104064540E-002
0.519929576841136 7.827308231046703E-002 -0.102967448142581
-0.612949980384322 -0.863391560839920 0.319223860002161
-0.133785306411031 -5.092030876084529E-003 -0.184501072225689
0.531149584776262 -0.687965297160422 0.184148236195090
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.1145441507876 -26.3088970331815 -13.3858544284353
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.4207673892580 18.2517928109541 7.20950687767527
**************************************************
Configuration num. 396
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.198489458924918
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01595796274653 0.514274577625076 -7.814809671755010E-002
0.827391008043893 8.99362406193624 -8.390692428396687E-002
6.296130774362398E-002 6.823999070985735E-002 10.6537896182200
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.92584714071115 3.92888731401443 0.135502902317091
1.45277639144877 1.44846617567326 1.47668983130171
3.63980230221881 3.59298524654358 2.77252737247920
1.41489200344881 1.53679250448311 4.12200847719200
3.95012528959319 3.85233852831708 5.43593261120737
1.45246893359505 1.48856203238985 6.74074709829589
3.73287162462627 3.64781434249309 8.08304469018569
1.51821538702655 1.62107035978462 9.40312369687946
4.42819668913940 8.57552893161238 4.328475482278287E-002
1.77667669694033 5.90358827499322 1.38190657932470
3.91114251462583 7.98486983472353 2.69415184112720
1.85404581593018 5.92139613871093 4.16189376017362
4.67210104322265 8.66208719916406 5.33130249094048
1.87118505885927 5.92638417027798 6.67003530696924
3.89338610151345 8.03610632226597 7.98195520737601
1.88807711217721 6.00512374792064 9.53274618359077
8.51766335282283 4.28506378050296 3.998320079718438E-002
5.87327440015008 1.65999626269006 1.33660570923970
7.96751373274091 3.78157492834671 2.63590613669014
6.03300980718718 1.82649365389668 4.20844253098612
8.59180451204504 4.48426214809910 5.34057282245414
6.02796811045892 1.75351573196710 6.69891915022094
8.00488367452016 3.94628652445505 7.96734164816277
5.93140257631306 1.82706583661979 9.41719129017518
8.99925803812459 8.80184454317166 4.700668013356368E-002
6.06730446621450 6.07933855872586 1.06452928277675
8.64930313724729 8.59817582309605 2.64155383087548
6.46497683893966 6.40552435141690 3.89649672645300
9.23583224461039 8.87027604033487 5.35648420319638
6.07381516194381 6.04373746146169 6.44345789339476
8.79497904986323 8.51072688916010 8.09129290402641
6.57141207547801 6.66772371434284 9.08102739315524
0.597084603683655 0.566894807477942 5.51150365842439
2.82393508119537 4.44130602459116 1.39579665890519
4.45832403122806 2.77953809548498 1.31633407424249
2.22667851780193 2.09671531340217 9.141211076072346E-002
0.931020065580989 0.655541092585749 2.85494538875923
2.85081415483842 4.55160727875989 4.10128053135880
4.43236009902703 2.79535948773195 4.24807048397801
2.25323296633140 2.47124583020294 2.76324254698433
0.356329606229997 0.559431180944426 0.314672800112732
2.88585119685178 4.48811351561981 6.61720581672622
4.49675116566841 2.78986825232227 6.65629243051215
2.11680580466200 2.25934132295074 5.43993883286891
0.665627012228547 1.06511342799372 8.17459744530874
2.96795057977167 4.63015445226734 9.56765983584773
4.59586744224886 2.86367901701269 9.38856289574271
2.35195973417256 2.58782230245802 8.18530963419281
0.856416935153961 5.06162606648952 5.37008853722076
2.78762974548855 0.233777135747186 1.49835169325653
4.99921826004090 7.55235374548934 1.24318973938363
2.68141771190652 6.65562414155233 0.106070155283590
0.850030376674553 5.38628354881518 2.78253078543653
3.57269921598551 9.06091041822147 4.05957083267526
5.21801504736542 7.66890852115523 3.82695446857265
2.79505173076098 6.75070588430469 2.65917172871205
0.709502676124241 5.08455143173637 9.923533998447037E-002
2.72652568936382 0.238141996767629 6.80168290630357
4.90630628002303 7.55777293159683 6.61925903099292
2.64529685208694 6.64752477662752 5.37025121403504
0.987041939090548 5.13569302522957 8.11431847301672
3.45926182967113 9.11144015330996 9.37963000500441
5.04340386042933 7.60188768583166 9.31988962551134
2.70208657314805 6.71671352896264 8.07343652490962
5.04307661056704 0.769520966351769 5.58884955177960
7.43166955530337 4.81271944339200 1.27744622167192
9.07415710015785 3.35792965582025 1.36203821437179
6.60740762036764 2.48772681578051 0.135867169374204
5.22052809901811 0.994342739760496 2.85172002947708
7.53073592630557 4.87868870803510 4.00654045114692
9.03034034654372 3.26344437162874 3.93926517036904
6.77360014141456 2.59532313818199 2.71488789696141
4.83744859770523 0.799434118056057 3.561859209439965E-003
7.45157732319944 4.94287544027336 6.60011891475081
9.05574718897545 3.37176050333233 6.69667884477184
6.75599393869992 2.60751288522933 5.48894391150221
5.28167550095211 0.845509631561490 8.07879866172179
7.59572908578549 5.10028483945262 9.27818927201498
9.02052000282426 3.33462137605594 9.39857596751887
6.82064877129672 2.67414685830101 8.10702017508018
5.08791259068022 5.19456039569744 5.44735478438993
7.65103238016665 9.21043719776813 1.09420706177195
9.46451280966521 7.80055788531523 1.31944332116066
6.94162282894726 6.96636515524742 -6.408572533745183E-002
5.79425965058029 5.76146482644541 2.62034212874614
7.91315280687800 9.40171797536887 4.21034107559049
0.736275720287142 7.46518627988246 4.00893959464213
7.80455956257979 7.09525359022089 2.89010861556865
5.03415562677692 5.09098953621273 0.121127955292845
7.36213311047460 0.538642113812780 6.73833138847809
9.52654249058724 7.53805176207947 6.53458527985070
6.98917071929814 6.91778027121273 5.35963432912264
5.77224987034367 5.78968589150578 7.96714798608386
7.24597098029037 0.513809495720123 9.40886366180052
9.56553936635615 7.79016204353720 9.44607859308934
7.41783473675673 7.50344108351653 7.99950256492657
8.73997793852329 6.43210281275964 2.88198090276867
1.36972074814836 4.17136187684592 8.06272221746504
8.27329671422255 0.931057088123909 2.56321807346254
1.05651817424464 8.55164889456195 8.04810530960121
4.63839828859950 4.57039179048385 2.66726260087360
4.56993545160418 4.76594503442739 8.02257254638740
6.19474625017003 9.00795435406741 2.90352187739295
6.50722879763984 8.86944191745455 8.04990610650198
==================================================
Total energy (eV)
--------------------------------------------------
-740.496849117113
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.649168321769152 -0.800624248715189 -0.122221117203928
-0.406915765951212 0.170009254190320 -4.959610489672731E-002
-1.77522951151295 -6.671646370415318E-002 -0.617498991163198
0.175541862466259 0.544165128721316 -1.15311085845603
-0.826689147489024 2.36421352857430 -0.215324318666475
-0.919626933641563 0.453941746238895 2.19066833152223
-0.347461996153025 -0.262600282056177 0.286004302914307
-0.429594351624409 0.271650114152088 1.23114821993662
1.88751742474280 1.75422863790464 -1.74739461194807
-0.447735023999085 -0.378933021910610 0.603714704894152
-0.302664712087241 0.815748074248235 -1.02807691810264
-1.50724497384835 0.125558502946767 -3.18682484785041
-1.05868380626753 0.435696256903124 0.149512938764775
-1.04719393668920 -0.157565032225290 0.493106652793262
-0.144056502643061 -3.486848541714275E-002 1.09540026580638
-1.25378319196951 -1.00027104709207 -0.731561417270852
0.519856443543309 2.02446855752719 -1.37787425586789
-1.39304308865946 -9.175356349214421E-002 -0.630366412597535
0.767078373234588 0.238493898290146 0.491129144070771
-0.418087083027681 -0.586267504849557 -1.01322385169498
0.466062595937161 -1.61939572344658 -0.737403889514000
-0.248583765902756 -1.01755692508833 1.91309686687376
-0.494334799661463 -0.704653824239371 1.85354966256396
0.820692541930671 -1.22575986214117 1.58735343259488
-8.491124013933151E-003 2.18374675621246 -0.643685086890796
-0.877799374263539 -1.33533255451838 -1.25590265360965
0.312434350405077 -0.225151678821103 0.850629982799661
2.43430810028886 0.376513152779337 -0.832092647402973
-1.30608860421492 -0.455405312193362 0.242888552987679
5.618066856147970E-002 0.473378748076502 -0.385867830638046
-8.065359918361416E-002 0.393778378930531 -2.22489220591243
-0.349835621787771 -1.97467457885627 0.381696172882025
-0.960771096906370 -0.220612910094625 -0.151808175346695
-0.465044706030575 0.647866591705870 -0.175688819543987
-2.270905163302602E-002 -7.143177160426131E-002 1.17628999119931
-0.892541712475403 0.972223158824478 0.708743163217744
-0.171118871705509 7.038569903489210E-002 -0.518364663162259
1.66415826217443 -1.48182874372510 0.399996278063684
1.39441182606140 -0.325930303883501 -1.58007165400217
1.18830432420868 -0.253322327757433 0.644788884109215
0.372698252307878 -0.363953376916435 -0.715033296714075
-0.387362540699121 -4.040378762862867E-002 0.693979324206128
0.557217196858175 0.512073677535769 1.63189056509959
0.951867317807099 0.852106431903001 -0.195532797944249
1.04372005159189 0.537173565722177 -2.21497504226246
-0.220286313735004 -1.19309842843814 -0.927760819939799
-1.06643820603497 1.63951806837412 0.419232005973844
0.336871531144393 -7.021863652320524E-002 -1.02569590246397
-1.53912661337790 -0.797465375878173 -4.956410489642094E-002
-0.467918807521978 -1.16738028590501 0.401031888689870
7.696440345261304E-002 -1.30907451156325 1.43722753718333
-1.35129907736402 0.374073145563576 0.749644575919350
0.852526666377647 -0.777946349888700 0.373317352299281
0.217229192224287 0.408128886748848 0.913575674545175
0.524956446079055 -7.112431202343475E-002 1.33798071958027
0.342864278165043 0.338362215298774 0.673044938254348
0.462703970054935 -0.296818845612130 0.520335215690892
-0.590322801791918 4.413456310260227E-002 0.742982798876276
0.819928755810362 -1.16838910491261 -0.451827990740856
0.849228259958803 0.991529852040382 1.22070406242648
1.20078107089500 -1.18607532005064 -0.547966261528683
-1.04182015823885 6.037003365871391E-002 -1.19564618990474
-0.326919434194646 0.143874736668624 -1.23794062081553
1.32135338429962 1.65319852658891 -0.521852371527955
0.529646423153153 -0.106939155684737 -1.57077465633847
-0.144795944583921 0.504123351596041 -0.182753527452907
0.633423912281979 -1.16141957922994 0.738994938664580
0.510431313561827 0.313260002064562 -1.63920255024277
-0.644578841048083 -1.64953391006232 0.137759841951805
-0.297176245202449 0.368531387932233 -0.136542768868591
0.392782586279027 0.177876132597711 1.43638888130367
-0.393824348041864 0.490986288985120 0.628646621050948
0.105195903948404 -1.04094684413750 0.284821190205709
1.29709111318036 -0.769098830242180 2.812887966119268E-002
0.180572993210152 1.21237876496761 -0.856540784447737
-0.639969217566488 0.195054191958706 -1.29769055647248
0.147764493428654 -0.352419989521914 -0.264167775998805
0.611138616328589 -1.18577887854699 -0.352906916166442
0.343260862582922 0.866198737855279 0.141456754198750
-0.388969411259073 0.745077059606340 -1.07643945246822
3.425792732883322E-002 -0.807671064202209 -0.915881131442449
0.555348193913855 -0.705600861256478 1.06845119833389
1.52629471949097 -0.193035350508851 -0.622733878862106
0.169388379662516 -0.666966372682585 1.74928729322603
-0.689974662379122 -2.883666660671941E-002 -0.669378445551009
0.594825655237564 -0.417324140962926 0.138203475787731
0.206748609131082 0.458130938945943 1.87517589759284
-2.02548433150006 0.645504260232369 0.346910545723273
2.61253862660327 1.99326628515150 0.933679071004882
0.195836806500970 -0.500536752467367 -0.244456799188271
-0.432811039890280 1.63113055793821 -0.938747342283625
-0.729266803176837 9.745789047437833E-002 0.243030436539064
-0.113039363352548 0.470523947043232 1.03559125894798
0.554685375518704 0.341369407681132 1.12309335978150
0.605636734060953 -2.08535702115694 2.07004179090817
0.568197564973485 1.31413584472950 -0.352593024885823
0.173190155226702 -0.144823346087815 -0.570423842309035
-0.534533945072389 1.13121192210644 0.475156644480650
-0.381024521514975 -0.184102928882645 -0.153676223074686
-0.196809502698038 -0.738158959989213 -0.667044352017614
0.164336892812599 -0.489281893732611 0.599524260983649
-0.223100803607141 -0.619469258716990 6.923188952273002E-002
-0.365673027606836 0.685220738298500 -0.249065661112839
-0.347548750454433 1.05883271625329 -0.343094217166086
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.4084703211555 -22.1504176572195 1.31580705756896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.8351235096406 14.6142237053877 11.3831587275045
**************************************************
Configuration num. 397
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.197657128582048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99178770067373 0.495234070701299 -7.743285436177075E-002
0.826185046204785 8.97987619529231 -7.272495501807413E-002
6.302413040851478E-002 6.830808043388191E-002 10.6644199478460
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95610777386439 3.89115504353402 0.116826188468664
1.43879238187868 1.37331088581930 1.45617853489918
3.50042980487698 3.60471707305522 2.76349188904661
1.44952310261557 1.58968812767396 4.12181466097301
3.99444606358038 3.90783937294629 5.40119516298368
1.39380316374729 1.58255174053831 6.81674258236981
3.66821718408996 3.62357405346806 8.03713256174479
1.49768110606752 1.56687050846461 9.46299905719082
4.44784088742056 8.56619073696413 2.781079140155110E-002
1.83615300995268 5.81488592216478 1.41244379219979
3.86579727657898 7.98323633812151 2.70423732569812
1.84205285123847 5.95037784851839 4.07118157172303
4.49951448456917 8.77830999631737 5.39807107128407
1.85884527515772 5.89746057787785 6.67886703131610
3.90164391334431 7.99449229861879 8.00412979666006
1.83834193820145 6.03198369537979 9.52067975067323
8.54581527367885 4.40838940905145 2.653912253619525E-002
5.79136515047946 1.66987988679282 1.30294800979197
8.04089944476750 3.80357394794499 2.66848065593804
5.99166897932944 1.79296236314299 4.20398415275529
8.61367079997791 4.30775154693608 5.30502459681280
6.03951984630259 1.67871270435426 6.72302758264145
7.97694375799457 3.87237163244231 8.08195144742252
6.00406028613903 1.76324600272116 9.41516695957678
9.03576427569466 8.85442957148684 9.460959654850162E-002
6.10595417118803 5.99330009689773 1.06176520554201
8.59708643676409 8.65225351156425 2.72887568464503
6.52175113749824 6.44420168586159 3.86952758776596
9.22612941281240 8.86252714332492 5.35974013718132
6.13478471842486 5.96440553620206 6.50915408464151
8.73359410816473 8.50837267398060 8.03550165479374
6.57903102422659 6.59666743144636 9.13493864726660
0.601188533372891 0.580956185998209 5.45955626283639
2.77401714014674 4.42739298505236 1.36006560663030
4.44871898961785 2.82359348040150 1.49988622416998
2.16187934497552 2.13811459799788 0.146823540423539
0.943995995744141 0.604273870665621 2.85632549494464
2.95322801583965 4.49052528795727 4.11196629191077
4.59551731908912 2.81127501549343 4.21509497399976
2.29733682351117 2.49293528225336 2.89187011292782
0.356584703467191 0.568346012430344 0.192602797744374
2.94556349149199 4.50600764597919 6.68321953210432
4.47511571060754 2.74708980067033 6.68970017990717
2.21816309946988 2.28570398111985 5.44401762282044
0.693269329116694 0.934720983144083 8.15490959349267
2.91515895964034 4.62377482071960 9.49779409377602
4.53607479070232 2.93665237788956 9.44766885120266
2.30550348156713 2.57426281238727 8.15851897418811
0.827036980637916 4.95702016382504 5.45074912214335
2.72146237083279 0.161692929283859 1.43129897902608
4.94540643840448 7.53627596840466 1.34204423329604
2.59429851663473 6.69193533838578 0.147911087096726
0.995242247289353 5.24021287434861 2.75926291097496
3.51673254386308 9.00452510519196 4.10282048970832
5.26068083971245 7.69794445214868 3.85385617931916
2.77412487922514 6.69181885979015 2.78944965690665
0.737807529257167 5.06411476220766 0.168131372716689
2.73540402795868 0.266982297857614 6.87051590083262
4.87591717599340 7.55795493586189 6.67835793693589
2.72045965326776 6.55404824725748 5.41109230559439
0.958890124523845 5.12344311736169 8.13378999356210
3.40457043440590 9.15544039525761 9.34132352912707
5.00524505460249 7.68767903413492 9.28344934394990
2.68079153241807 6.82960670261655 8.06532400813977
5.04328726077184 0.769524902785741 5.57244779049106
7.44681199791177 4.88199848548972 1.26217450481501
9.13032057313557 3.34322041582087 1.35085697278383
6.47202097618283 2.52530917571013 1.629475213854682E-002
5.13461306650282 0.888725710736426 2.79735013296243
7.54110863935912 4.82677992320005 3.99503816327359
8.97984907333194 3.15325262904451 4.11086307759060
6.75198712888431 2.63856490305808 2.79182292658110
4.88288424677906 0.753119809509171 3.950949091395929E-002
7.55713842638026 4.88125155323353 6.61137345595326
9.06355853464937 3.37264786202270 6.72495237649283
6.75213032267818 2.58602272665910 5.46543196559282
5.27992512960266 0.949017251354123 8.03970127535187
7.64812623581493 5.10185203954369 9.29628785030745
8.93296663383347 3.29873385941584 9.46910375982323
6.79868562367510 2.69892495234027 8.07295330768527
5.18794197198288 5.07918606591948 5.43029121170236
7.64607668301123 9.16366193636236 1.19647098689867
9.61308288069763 7.84270493680441 1.36254593530137
6.81396668111487 7.00199711791196 -1.372063429905637E-002
5.77800537506689 5.72064199619029 2.59412232402526
7.11936781525565 0.422791944601221 4.34024182682555
9.69556640616942 8.04123047229533 3.98635219307034
7.76941519065502 7.17891813403788 2.93064543712729
5.08995968749436 5.15753015298505 0.174693423950867
7.35520375496401 0.505457264483248 6.75273229063343
9.49746839683995 7.56867204937920 6.42469818619970
6.94953005641421 6.83822609837391 5.37308293398575
5.72254911536613 5.77981490258356 8.04142159197930
7.25409555294095 0.460637249086910 9.44700396477089
9.53741261747826 7.66008983681121 9.62014745689288
7.37672411983010 7.52401649522961 8.06395789264197
8.58712671194441 6.46029916830431 2.72014385336575
1.53290817684521 4.26043898016026 8.05382740730403
8.28787803579956 1.00469856558557 2.52894501137630
1.07572321374135 8.31309208865728 8.06424666710762
4.58575383947913 4.49537074673050 2.94376332077131
4.56057663030889 4.67338338507676 8.06445785224641
6.04077657760631 8.88335837823282 2.80389946905049
6.48589290492459 9.01427532690355 7.98013172363863
==================================================
Total energy (eV)
--------------------------------------------------
-740.213508959325
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.239747934119869 0.854665447275740 -0.715663033861495
-0.712612486981818 0.594153586461126 0.530025755711535
2.71939933756629 0.728411419646461 0.588629424038852
-0.122824917471490 -1.00536196443623 6.752233472783556E-002
0.312493482440957 -0.664354963126416 7.408357945373591E-002
0.624312152728815 0.318746149565668 -0.603054567848329
1.09209332718498 -0.292939375497172 0.690094116287469
-1.06641015369680 -0.173261284267927 -0.785368648626921
1.05841710576928 0.205309362388091 -1.14261205185938
-1.24164691468839 2.47499296582045 -1.05944287311931
1.34702746434148 -0.436375442563757 -0.123407624871742
0.422554045126645 -0.401897047798821 1.77184036761597
2.47206174498874 -1.60824705024481 1.86651654934936
-1.23451566217637 0.388437980687135 -0.697341397145107
-0.518463154861275 1.17119650263971 0.119006980648150
-6.414555061441772E-002 -0.283458872701372 0.533779414438281
0.752663691944595 -0.397988158568691 -0.344869828815972
-0.464729859465190 -0.415481782738030 1.22064448691980
-1.15348536187474 -1.37371089498305 0.244161513875867
-0.667245111569753 0.315461461718068 -0.814934918832389
-0.832809325672155 0.700901559671846 1.69101603072091
-0.433932812324351 2.67540065183378 -2.15583160692576
1.04021909599226 0.595246978300975 -1.31599281037594
-1.56975176457792 0.123319025415087 8.857830322636541E-002
-0.506162404712435 -2.06815275358621 -4.792067078179758E-002
-1.37750662538143 0.878421618039862 1.13765548293665
2.36209481183804 1.52575786447336 -0.951486960649519
-1.06542233259215 -0.793071040370358 -0.777086949466806
-0.759430751135095 0.315336580734545 0.385863185397593
-0.592006141526132 -0.215217746280839 -1.85358594483157
0.339551203078024 -1.42515214738629 0.181946170208150
-0.273093471791711 -0.190042058502870 -2.740960583879326E-002
-0.200965122032802 0.678251898259243 1.32618021884217
1.69697450617416 -0.800024169466279 -0.195046208241233
0.239874295806008 -0.447172045500218 -2.59042099550335
-8.901501502398179E-002 0.560288390844095 -0.222621255294352
1.24590302334392 1.95035595537609 -0.338326561182997
-1.78265468268892 0.924476863982502 2.02213527231405
-0.756588715291651 -9.324415694343749E-002 -0.278924115877488
-1.20749955681065 -2.11384794879538 -0.997230645259834
1.35108967402300 1.02266015233331 0.395301272700700
-1.22240238216521 0.270827115549830 -0.248450035268012
0.300904728713527 1.25817885863533 0.774784472288127
-0.671888194847864 -0.543071773771547 0.627921326748766
0.121846820409681 1.80265713370626 9.690544109156733E-002
0.232458501716042 -0.320927843874019 0.796556881485177
4.564388551278115E-002 -0.740360737271497 0.478488622197817
-0.455840150423362 -0.440433488031138 -5.280127036298228E-002
0.236619436974573 0.629989300247814 -1.52408223007438
-1.20656517577838 0.430331250511313 0.901853035784685
7.211979921392171E-002 -0.683120014005263 -0.416086197243105
0.386621697502947 -0.831805227227556 8.181176174701364E-002
-2.12572365725878 0.172277024172902 1.04980368056067
-0.482345433293460 1.04589958311944 -0.271985081668767
-0.504602350827667 -0.282536607391883 0.379402167950844
1.20688022620995 1.15941405793317 -0.787098558243953
0.414317504428237 -0.267813107559998 -7.818365631222295E-002
-1.28118835210299 0.978325996721012 -0.258811688403605
1.21681259366590 -1.00628487059095 -1.54151468342990
-1.00776107438988 0.614240594613698 -0.859046157479927
1.98451072145944 -0.233377467055894 -0.738766686079657
0.520165663714941 -0.349990627770253 0.896493519599712
0.731408395862727 -0.794223558261844 0.130084033503112
-0.139088339637330 -0.540093820243843 8.004606225642683E-002
-3.949027658763085E-002 -0.817631317353987 -1.16751904060792
1.39472361657740 -1.06258103417903 1.168853349715737E-002
-1.11852220662252 -0.221844238146263 1.71155055991699
1.76533553591634 0.373435906623497 2.34726354069313
0.447715906256323 0.395954614440956 0.395658845344632
0.577052586196700 1.05566414281433 -0.554495556524314
1.11302282850980 -4.530932522272620E-002 -1.74033999333143
0.298186619758827 -1.901571048966517E-002 -1.37473001326505
-0.571643621222695 -0.206992617158707 -0.516863889114830
-1.25643058174162 0.281415164192773 1.40618100719295
1.14568727200653 -1.22789342421026 0.352040092477789
-0.514878159329489 -0.701857582954345 0.605844528445377
-0.481795341831848 -1.00314101298736 1.49280598436959
-0.398082081703974 3.231285716909358E-002 0.132576838825209
0.927296619543495 0.408373166042650 -0.430568818663106
-0.655230891936521 -0.481344844673452 0.277162435163196
0.464890318067108 0.755530979253431 0.627275144934535
0.738717293741353 0.304512449824376 -0.794748550759606
-0.878982843566744 0.460628473686775 1.08456040589744
1.29458226165924 -0.556108808403728 0.347666943332323
0.596702643879688 0.579096914187311 1.83682272422573
-0.665883462602290 -0.322986368695323 -0.765529165152474
1.55440326626321 -2.17881606980974 -0.235625628711488
0.156714649560987 -1.82333448826174 -0.794113039287375
-1.35768724846140 -1.90781595382903 -1.26052998306688
-0.145369422581408 0.183848388724412 0.268235761762663
-5.271986642493545E-002 0.158664441485148 0.164297886332704
0.297829642721240 0.633276935356737 0.593547004285358
0.674204460926083 3.001864988313568E-002 0.157128863180112
-6.184546832919215E-002 1.49250143197522 0.497685443207804
-1.18403654253004 0.553936300717205 -0.769767799090065
0.350318199456960 0.396144678025353 -0.587597243171343
-0.606415212884067 0.765744161733778 0.355937766537662
-1.48255715187669 0.603656290398669 0.625253685312449
-1.12620317051877 -0.831090469674900 0.234935840935633
0.309599983031817 -0.104731444013494 -5.798845460743078E-002
0.178498581475413 0.140045674490736 -1.06669397028343
0.234446378654640 -0.300042559826433 1.916472344285255E-002
-7.540607999738726E-002 0.350673233087478 5.681674361042868E-002
-0.367116833075627 -1.26443211453928 0.133086664117256
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.61622361827863 -8.81777247771820 -4.71992906047620
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.3195346736897 11.2858677810517 12.0213843088789
**************************************************
Configuration num. 398
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.197657128582048
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98616359043581 0.487810116354081 -7.480542625209376E-002
0.825700730459266 8.97459766278537 -7.243208952785822E-002
6.304450120693035E-002 6.833015912227713E-002 10.6678669251795
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94392753959354 3.91446690626129 8.700740721160624E-002
1.42243673719706 1.35423998427624 1.43334341785236
3.50494047383634 3.61395690810105 2.78728962136216
1.47886778938286 1.59996097936326 4.16112977389772
4.00923665962790 3.91607635081772 5.40305783849905
1.40309334858047 1.61891775544147 6.82034313068221
3.66838095002457 3.63548495220962 8.05127799694073
1.48486123551094 1.57045010296912 9.46734486972679
4.48218304392823 8.59306662944197 1.658670923884454E-002
1.83074522045776 5.84964461846026 1.41455823944068
3.88626253537586 7.95984082240180 2.71744212391595
1.81489757627041 5.95291461468093 4.08865207062449
4.46411018191546 8.79709920226680 5.44870388371490
1.83129158810581 5.88945915119477 6.68143145324224
3.87908335952808 7.98593490379821 7.98303977361812
1.84256951622374 6.01652827006024 9.51664117678534
8.52917774852859 4.42269630675562 3.624803515488052E-002
5.75310274874264 1.67530336918025 1.33135969346343
8.05811009273136 3.79646738874590 2.69138661409739
5.97247365908744 1.78878191750526 4.18894776236826
8.62539258131256 4.28130385178778 5.31883029180925
6.02954855277044 1.70310988802027 6.69656934533577
7.99410369787889 3.83455260294767 8.10504452521132
6.00800194119944 1.74013454975091 9.43535555352284
9.06905571368477 8.84943072872551 0.127014482989873
6.08147050428975 5.97534980459192 1.09293692010401
8.60182105424805 8.68595141302859 2.74136784433823
6.53214655017613 6.43308948531590 3.82624576293408
9.21602697202855 8.86483539899766 5.40519090282819
6.11215945913336 5.92497720984099 6.51558971436360
8.72638965032946 8.47975223349631 8.00807085012031
6.58231422777996 6.56289617994551 9.14520061077432
0.594281678852654 0.589914588054890 5.49610723443825
2.78394209836898 4.39911132666163 1.35523238227919
4.47172261372265 2.80468961855768 1.47818955082471
2.15177449463927 2.17694607661133 0.151694889387071
0.960707184913587 0.635314583487000 2.83243957763219
2.94478119608626 4.47773371697903 4.16215252378761
4.59677696176781 2.84542731205078 4.20271832862198
2.28587177430741 2.46849473050229 2.90901851369620
0.370742211909165 0.609790924309881 0.182315779180852
2.92532773691790 4.50525438490120 6.72348847512688
4.47523768831721 2.79470750038160 6.71397333822188
2.26016292025234 2.28644862417441 5.47560804893867
0.701641118429841 0.933597455310295 8.20392631340167
2.90330315532501 4.59702540253343 9.50388649120797
4.53487114431309 2.93740390963672 9.47765626408234
2.30341854680719 2.55517587979427 8.11009300319711
0.815681048356636 4.96413825202483 5.41543700417886
2.68958809696751 0.165049832857270 1.40679359226135
4.94369637012304 7.52523716798063 1.37494878136195
2.54753433232107 6.63725717565047 0.158238584043204
0.974995624204120 5.19920630443552 2.78324793756056
3.50336460791829 9.02750093590844 4.10720191303971
5.23084542529122 7.66770247429773 3.87405088256769
2.79234485728709 6.70757892098149 2.78018924225716
0.737007083410291 5.05632853707267 0.162252869223043
2.66840141829856 0.263389803448428 6.88352666721861
4.89695874108184 7.55060998644936 6.65171439008597
2.74000515329096 6.57821787018527 5.39757318983283
0.973547161691471 5.10738584795484 8.12997774566295
3.42704164402102 9.16620275583266 9.35040668980711
5.02867683670622 7.68187865169835 9.22299047038573
2.70538050088011 6.82298052661388 8.04680296886463
5.06637868020364 0.738409118490829 5.54846148470358
7.50388471503795 4.87319055121150 1.27169531531106
9.13525079970884 3.32596558162618 1.38201783472170
6.49644650156699 2.53791648197090 4.566889127807623E-002
5.12308365518041 0.863064592567707 2.77078175435208
7.59221069132024 4.81246610321583 3.97296202515724
8.96227760374858 3.11120786393337 4.09627195561223
6.73683772332488 2.64288894981382 2.74173922973245
4.90479885125946 0.760011771329089 4.436016830124209E-002
7.57025359199057 4.85261645677694 6.64269818602771
9.10486538293564 3.34653221442518 6.71370041651977
6.73397064057614 2.55079286385329 5.47410378856873
5.24435446999548 0.931687613744449 8.02219738979637
7.71769861277300 5.11966647562641 9.30924774907614
8.92087177524893 3.27263869804255 9.47955861652657
6.75127282382652 2.69045279775974 8.05220081579307
5.21859407583601 5.09053343556829 5.45029624342066
7.65635562111993 9.17855813978382 1.19899090054224
9.63924427161617 7.88351196377447 1.35746883176758
6.79007822308319 6.99469369650537 -4.062860775580105E-003
5.80570583191653 5.72713934949072 2.62504948362696
7.93418705892321 9.36229379864073 4.27792018774925
0.753506845597014 7.52955336531357 4.08667521571532
7.73224566868139 7.16640704619429 2.90642542350987
5.08061288104369 5.13849161928793 0.119558425379274
7.34125445493971 0.524058503938928 6.78826225199344
9.45125829626862 7.55856679358885 6.40788033700696
6.96912776608882 6.84840903872605 5.37748905488328
5.74147210302967 5.76370927818542 8.05176353072389
7.26893687203737 0.471786387020989 9.48406378090812
9.48401514603103 7.66228220923501 9.67256036572409
7.33679467392409 7.50858846620795 8.07549077225877
8.47866890876970 6.56653819860404 2.76662920576323
1.34517993338773 4.18740708241855 8.06840246337872
8.11464060630560 0.988004023396417 2.56426778203612
1.10807619686972 8.45230731556631 8.03773204106307
4.59334335693304 4.55150490124711 2.88650808240919
4.50216672223274 4.72426112301213 8.09856590384422
6.13552822095897 8.79748362982915 2.82012352104219
6.42468029143026 8.87665484019847 7.98502879451210
==================================================
Total energy (eV)
--------------------------------------------------
-740.526812577056
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.567004296134268 -0.297424492623792 0.279439228362267
-0.504412160482178 1.66902235622730 0.734238140273238
2.37937412879687 0.473129626875919 -0.275324311361019
-0.482767696858108 -1.68704003472815 -1.78729004439492
-0.214296923754221 -0.144241254841451 0.824819182602587
0.454805250602523 -0.538724907719680 0.550901833070575
0.628494464387392 -0.333239348627283 0.923256660369128
-4.295898400975221E-002 0.317326773711255 0.573998138918620
0.536878874944042 -0.188531571745101 -1.02518360167648
-1.56133789270790 3.943529778529137E-002 0.522211112674919
1.04557590030652 0.623743818609084 -2.341501298419867E-002
0.652094692297470 -0.354552966253814 0.897091747831270
2.58465893606669 -1.83333608016792 0.553426570389997
1.741978735171235E-002 0.196805685459286 -1.34498603359291
0.676856320097713 1.47549391339375 0.501652485486584
-0.770680643165475 -0.566425755867132 0.810477460020312
1.60067092712154 -1.42717635580700 -0.207556719796112
0.934334881360077 0.227984203879175 -5.551643299559650E-003
-0.561724966697634 -1.85479639563156 -0.967493781763281
-0.561666112376109 0.137301678272829 -1.01906672965864
-1.10332593981983 0.782376521472331 0.883327876262538
-1.38739414779256 1.01372184418219 0.291457535870880
-1.758513892198194E-002 0.462297037915868 -1.27528791878903
-1.18896406499741 0.269563259984252 0.198093218637225
-1.65940927885444 -0.863442216498739 -1.37922336454308
-1.11927546945902 0.531435594247298 -0.941436197450175
1.89127500757172 -1.15045507462655 -0.155370092501818
-0.730765802115416 0.311599431210789 3.60229669098672
-0.843373492002312 0.479290753866179 -1.03175208470374
1.08263628692186 1.37018039544680 -2.07304420188176
0.773465796744745 -0.685417402379053 1.59985710213200
-0.254030302818970 0.125647540772847 0.658956314066599
-8.495648376724657E-002 0.827494603793102 1.09907404196048
0.994236007287435 0.261703176629376 -7.504111083360200E-002
-0.753477124318445 0.335519348528061 -1.61466009103699
-0.207359656788497 8.719822057737370E-002 -0.784952920053984
-0.331676156714104 0.945024596670997 0.725546385397506
-1.39315234277360 0.938555657398012 1.30783831882688
-0.273221514482709 -0.643741488255955 -0.150884169907198
0.209453155172779 -0.730460466487047 -0.841709006211614
0.966512661016516 0.275523399823816 0.401081246722322
-1.10983141147223 0.611887013994130 -1.27714429315503
0.771820569354034 0.549123024427497 -4.800440985516717E-002
-0.988734920008491 -0.622591985681828 0.261284347948041
-5.982399211393306E-002 2.27106268391172 -1.53535857332225
-0.210244602470879 3.593492703957505E-002 0.564788627100269
-8.192823869914777E-002 -0.793965081793260 -0.336878723792999
-0.272712027004283 -0.160318413243339 0.765440322982701
0.444974587960864 0.719542121226735 -0.770731844784705
4.254654873988218E-003 -0.505617228203685 0.634920554197903
0.120472750671700 -0.491782788032518 -1.22341951860110
1.62858192354886 0.379501060875995 -0.723797374296161
-0.620203270088039 1.27054355109237 0.285222281050345
7.750336840428022E-002 0.770719987818619 0.242879192954795
-0.142448194058224 -0.221681758505851 1.707836542079978E-002
0.245863299559380 0.128076274791817 -0.526070457497984
0.662003203356228 3.047311532201624E-002 -1.305380747548148E-002
-0.313628073320448 0.375827331458189 -0.428347571644218
9.759082547888966E-002 -0.248254651650641 -0.787877382730365
-1.83247498397873 -8.656469453021230E-002 0.126642501703430
0.593812564952035 1.36643453193505 -0.633992019963841
0.489485353344837 -0.564318423536004 0.753824314420112
0.196159627433825 -0.346238827556915 1.24892554076660
-1.27173106814691 -1.02681398679080 0.518392818367451
-0.724050595357583 -5.830222106032688E-002 -0.860201482737380
-0.734839696193748 8.948490678349207E-002 0.598549232814543
-1.13610702093494 -0.101579400039501 1.15557571769781
1.06385978608673 -0.345456802667960 1.34314519096271
0.741548543905954 -1.66161731005265 1.46389664510242
-0.192292104047626 1.59452487062055 0.185487662631398
1.37557249748587 0.123543264786052 -0.482376562610368
0.211243307383979 -0.228259651284515 -0.130727195314052
-0.784142276812897 -0.518446371070266 -0.609285266631420
-0.934399931383687 5.232077242112641E-002 0.892273986084228
0.451123513332363 -0.791404005316861 0.697195329994242
4.207344044689717E-002 0.199296826164627 -0.523861436820084
0.724864728056346 -2.57800008873528 1.64844067411726
-1.22345213137501 -3.935376730200322E-002 -0.370005478215062
0.918124484887302 0.667345417730948 -0.493337226732957
0.399723129305485 0.279873498395105 0.641506680927709
-0.727014578565144 -0.471878574013837 -0.210880256616029
0.883750559463377 -0.221732034250767 -0.621171245610057
-0.808271337166951 -0.164057675787932 2.49236760245112
0.956095013777054 -0.945732004481818 0.636465000762609
-0.280159114702170 -0.713144949232401 0.137777756026601
-0.476407301063976 -0.200915199184704 -0.575133584439361
0.173773782284230 -1.33791907439485 -0.516600636876388
-0.699327808580614 1.63433961598087 -0.581630185690861
4.766199586582123E-002 -0.503800798449429 1.675361384015034E-002
0.131643758972287 -1.247459610529593E-002 -0.490006294758311
0.325921293552953 -0.538747852341539 1.18815690497036
-0.346199128047804 -0.584282342847267 -0.119063511947334
0.440644353747980 -0.626990655326940 -0.151560816973498
-0.223284628437410 1.22893837432659 -0.374754320393157
8.387096943845665E-002 -0.249951436540853 -2.16192798788657
1.25860433938912 1.28105002044215 -0.967031810330800
1.69372246815842 -1.69693433661380 -0.396660218317907
9.708766044927562E-002 -0.134377191254166 0.375943490083163
0.964955274757761 1.78266900387012 5.535123321556393E-002
-1.16452994270385 -1.52407103527112 7.640880130779457E-002
-0.630666663196028 -0.483379392404068 -0.768108854448473
0.452822614011910 -0.273803234227279 4.864290082072665E-002
-0.872410793013795 2.46782577001781 -0.214263839575388
-0.737948625576624 1.30826260306836 -7.633130334939435E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.4079620747220 -10.0856071358136 -10.1254885248433
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.41270468028022 12.3174528184203 11.0331299116060
**************************************************
Configuration num. 399
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.195322858436631
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97178288825549 0.463249658216693 -6.326031064606610E-002
0.824800362924332 8.96466523250871 -6.982234331997274E-002
6.309598712409956E-002 6.838596162440468E-002 10.6765789445050
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.92286466960691 3.88508019058629 6.587508598369397E-002
1.34194873391180 1.39732562939208 1.45221646432271
3.57111304872674 3.64066032166493 2.85717347988938
1.52435551945946 1.53288742176019 4.19799555479371
3.98965978655639 3.95033107704307 5.46025408118136
1.42520157220355 1.65048340436566 6.92134037459996
3.65752172642574 3.65718842898096 8.16623344703552
1.45235184607432 1.53868965782159 9.50081109201439
4.46476986662641 8.60068573143112 -2.337996649873897E-002
1.77272099445347 5.91030195718857 1.51908558772681
3.94147765722425 7.99842985647141 2.78885548917862
1.80300717014915 5.96474192174739 4.19693899373689
4.53862632500289 8.79091179839937 5.50971972651111
1.79951965816742 5.91941998995636 6.70561142789787
3.88229064162992 7.98957982937687 7.93159423385851
1.77288293635736 5.95091642424105 9.59466131978252
8.57423842174220 4.36496589042956 0.102264204779866
5.81985029803466 1.76441949517182 1.39439495514539
8.02933897516962 3.64519323384739 2.71598295549621
5.91186059713736 1.75977435432544 4.13581942642614
8.58442699172278 4.33712786629324 5.29806233733730
5.92491482990919 1.80441713773443 6.75389031910232
8.00439038924678 3.80053238119191 8.07632209154996
5.92792732366332 1.64954990645312 9.49763057233231
9.01055464632489 8.80512610529195 8.784148448976213E-002
5.93962428821214 6.01248296533778 1.13932974727118
8.71987004786579 8.68725977682320 2.72828704081556
6.49610452734570 6.47448514491101 3.91374504131145
9.12528893096598 8.90523214988116 5.45883832225788
6.10637094849054 5.97025110360897 6.48269979857504
8.68426862623070 8.43577433954064 8.05879167249052
6.62315828104619 6.52482303292120 9.21384812452560
0.608900728399039 0.622303706824066 5.60116559028779
2.85483663909757 4.40786445973051 1.41641409755566
4.49536552114036 2.81039134699785 1.41200535820636
2.06398667310270 2.25191489448159 0.145265150120196
0.964608842209284 0.728325009728549 2.86215140823688
2.83297981723721 4.52549816616401 4.26599507914708
4.48584719025603 2.86789002739558 4.19518108351925
2.39906614460465 2.40351937944578 2.95155498841275
0.415611187371924 0.585802649495354 0.218756162772673
2.81064326791660 4.47616088537880 6.63871789191370
4.52823491898594 2.89779995395526 6.83887892284586
2.26496280103070 2.27628867460185 5.53958428756860
0.653098576738633 1.02908767958991 8.24890022835603
2.83007628917033 4.48714689095796 9.58675053318987
4.59838608292696 2.87251380367011 9.51496859840662
2.41312955238416 2.50098137497152 8.14298096002136
0.816044747182705 5.08026067266773 5.43820652047651
3.45429057819227 9.05314185206195 1.30615799491136
5.01962867227195 7.49978017499453 1.38215288866430
2.55471804109840 6.61443317272805 5.785518089428988E-002
0.877009454773841 5.30078209768751 2.79508855225806
3.57323694626746 9.10680514632922 4.14121421368143
5.15122728923075 7.57214771161052 3.91816687929579
2.76035407180411 6.70195474509500 2.71954770300986
0.781784690201990 5.07607076082601 0.213183715055888
2.60743661605673 0.216494814650262 6.92780804570291
4.96863541411001 7.53039659252927 6.65026340136656
2.65151401240134 6.65722930588809 5.46713205252119
1.03678826429424 5.20699379733510 8.11224898824528
3.43663116701208 9.12646934349949 9.37909008363722
5.09527608120835 7.67211903096267 9.24754114998819
2.71908009691811 6.73725059396531 8.01289011026517
5.03823024311432 0.862204930987865 5.41686517028400
7.50291459253696 4.86099405426559 1.28014575373962
9.09349533962205 3.18961635437987 1.46149874489220
6.65842264663445 2.47126255301307 0.153457490589960
5.11253928504778 0.887297587018342 2.92656072320421
7.63663435336044 4.88335370707658 3.96859930863149
9.02893154023542 3.03312834033587 4.07895876514286
6.71258228354483 2.63053586594055 2.74486467650419
4.81200485022652 0.768692967223196 3.370280906798227E-002
7.56533688718371 4.79315359054822 6.75188530518125
9.13204016504248 3.33425597388072 6.80826602134038
6.77879019831771 2.49518477126612 5.42214875824881
5.19449764111218 0.807376423247305 8.17269898603496
7.70809403925718 5.06236040137053 9.30364920495690
8.96834006958862 3.32151058387691 9.47191680586000
6.64710180994405 2.70353986792713 8.14221400799683
5.21214769189914 5.06062903482008 5.38582115500358
7.70874547540276 9.19545013472973 1.17496501544541
9.62429604788985 7.92902241368115 1.51794704599239
6.82910402741912 6.89807054414160 5.498305023068986E-002
5.86568350895841 5.71051554954239 2.69306767549180
7.96139330789613 9.26918943508227 4.27359029141906
0.766707115947933 7.40243900089623 4.20131769248601
7.68876358789429 7.24236178422693 2.89908934540347
5.12157790371435 5.08647417778716 6.813776616879826E-002
7.30367830631015 0.517889034857839 6.81677110467354
9.39227453061929 7.56872406833561 6.50296621071028
6.99079335165930 6.81992663962019 5.37872681658386
5.83092990939417 5.73109400966479 8.02998047027260
7.28794465305496 0.531377612195208 9.45584227193338
9.52179778889694 7.66886239591022 9.67233753971880
7.39050177085495 7.50530998995773 8.11460613637487
8.43902226338472 6.60666335588020 2.78573383845235
1.38822426077596 4.27074108674261 8.12560775030362
8.20041218672367 1.04523230032443 2.60910729736998
1.10539364140299 8.13856463539258 8.05420395903116
4.61625028420627 4.56385360256508 2.82772888511150
4.38368494372887 4.78295241836166 8.06198292671261
6.35544447417560 8.84252982814274 2.72764824776311
6.46733940975484 8.81089057292858 7.99503138150537
==================================================
Total energy (eV)
--------------------------------------------------
-739.993007551649
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.115749417604293 -3.872882299895553E-002 2.47925528309575
1.95116347230154 1.28448638374961 -3.176468965789814E-002
-0.533021709680606 0.113841765438656 -0.789455733590000
0.449480123934832 0.374953719076592 -0.389897592727023
-2.15842326349611 -0.405327420720718 9.998261614310197E-002
0.188103002483042 -5.351831460446364E-002 -1.49024952293943
-0.518595945588050 -0.945913518587538 -0.280153928506779
0.739096797624043 0.949610865793907 2.02051005192769
-0.293684911174286 -1.60392487566800 -7.797198852995128E-002
1.05684901961558 -7.774151434446909E-002 -1.86382708772303
-1.05398930689733 -0.765872807168077 -2.17343670425811
-0.320291416604533 -0.287903545658044 -1.31405068177839
0.308931405162595 -1.11382164950622 -1.04524850439463
0.420315257617300 0.971107445413702 -1.02849746941454
3.177811935460996E-002 -1.11752420597535 3.62341160817985
0.134818535501724 -8.256384799343620E-002 -0.793303531133411
-0.499516683414992 -0.557361868467734 -1.05115788928032
0.239346285436204 -0.548979725201778 -1.03291797879930
0.542117439658944 2.02335286737412 -9.204853131314619E-002
0.839133763653696 1.23944295442915 2.44317644301518
0.631748584305483 -0.415452786297176 1.68330791578160
0.830484125591412 0.321385530984914 -3.805270826783139E-002
-0.741866752062833 4.917637723046778E-002 0.968857987038567
0.668634896805956 2.21631105356842 1.78121901892053
-2.633997371807842E-002 6.201774643494208E-002 0.224328872060519
0.738399944235838 -0.239966318461263 -0.823768631027603
0.576853401536436 -1.36530123169056 1.88635984840811
0.286976901060978 -0.494084718691034 -1.25302240951790
1.35402638445852 -1.30340485020327 -0.637716386122473
0.271500605503177 -0.794903652195530 -0.103907968048633
2.66391590009625 1.07840994703069 -0.259005168151262
-0.651989502846091 -0.844796328655953 -1.11721537367836
-0.778479323933982 -9.143326045503504E-002 -0.105758016262643
-0.390658570362334 1.05003319414911 -0.412835428485016
-0.448799275134014 8.263592685270287E-002 -0.182055280238045
0.358614838893994 -0.815910562105549 -5.846560826049872E-003
-0.291548633531115 -1.56078537691746 1.02455198987308
0.903132292134018 -0.183634918147654 -1.32544611600648
1.38531902847516 -0.740234870907237 0.978627885646043
3.981018295810054E-002 0.241058398021192 -1.07917571196799
-0.445199606529360 -0.395878250397525 -0.485225341435851
0.831792786337523 -0.150677677513252 1.28053595920457
0.965523416323389 -0.604147713946116 -1.66422348508211
-0.659323717842630 -0.884755901170859 0.211330916095531
-1.00094700023981 -0.764742661820631 -1.88194083243007
0.287051717030871 -4.969957613440058E-002 -0.529334388989064
-1.13655414303179 0.992487272800835 -0.598272387856102
-1.01956500483944 -0.602302674747116 0.817653407370612
-1.63751721127172 -1.19944045509846 -0.526673256354829
0.476019083727524 7.071628319353864E-003 1.15506468470445
-1.05729130629006 0.556460126883006 -0.401970130772985
1.37331046033339 0.517834159783038 2.89357981396346
0.114551069745658 0.116347281500074 1.09642976213363
-3.232464905406947E-002 -0.361629927109117 0.334373073248125
0.212888372167466 0.635189147217239 1.36882142206897
1.91072205050005 1.63112457433861 1.38383236979919
-0.568914512941429 -0.580894924230408 -9.393073197817896E-002
1.46563966631556 0.271469856886025 -1.58707349331637
-0.110863351827120 0.603464098967437 -0.985806352480213
0.380494623965774 0.290573324921108 -3.046459837617534E-002
-0.660366508636062 -0.842351801383816 1.01985619355595
-0.340556042288258 -9.863442699557895E-002 -0.140365579083397
-0.846779853063214 -0.501319070975459 0.354737968509486
0.697887394276896 0.940912322822443 0.931260393542217
-1.05364598849962 -1.23667485866418 2.36571027902734
0.162264984865922 -1.35702730910161 1.05526408254538
-0.845850238348609 0.917467370281727 -3.354633500124220E-002
-0.934600736054907 -0.903711931449143 -1.28299216801070
1.42197200256664 -3.39701342890850 -2.89682845775143
0.383363451663337 -1.03534349368469 0.278609684775897
-0.886950734510537 2.47942542907670 0.553251764162260
-0.851306085845783 -0.864598624355784 0.473318250628909
1.65277989530378 0.296583778193864 0.519152010556694
-1.03346368015912 1.22133368992579 -2.55321102239304
0.171361067952456 0.231894116121244 -0.832020081660554
-1.47006608438293 0.300395499116273 0.285402470941541
0.728843621755433 -0.638861403523312 -2.17737201232332
-0.560753133928955 0.647106105951926 0.515883841887456
1.21053349872465 -0.209042601995017 0.340867284735420
1.47399166476695 -6.413040883560978E-002 -0.425082951718654
0.792123390407522 1.21395137731378 1.13254009496555
-0.598248575076542 0.114581640146954 0.460077044207237
0.230600840861694 -0.510440109219918 -1.94465633516010
1.13595058200948 0.102063435717637 0.315080605551119
-0.637685044025173 -0.731331378748852 -0.560149286808122
-1.16712738532184 1.07544255865420 -0.646024976589562
-0.753570945544353 1.49671503092284 -1.31773617354172
-0.998737130790303 0.936618990851659 3.839591553397399E-002
-0.718533114371007 -0.399385353764857 0.274695174273769
-0.906359468802982 0.741554962198150 0.299194474729940
-0.261248841502625 -0.242782458713953 8.773923839003075E-002
0.286290082633370 0.326253219763287 1.71522239317739
-0.544544142343683 -5.646378300547154E-002 8.312095161437666E-002
0.234663506500161 -0.125159871057884 0.368011486249387
-1.47825098334173 -0.351911906978700 -0.296040669635342
-1.32963217544313 -0.716433299384373 0.148643125334537
1.01638353825466 -1.54603869958385 -0.325689604695485
-0.451918640394924 0.120916214861178 -1.498156663954074E-002
-0.189846412153355 0.996620693880015 9.322685261808446E-002
0.245229383024431 1.11849050764820 0.320205312734609
-0.240584469468504 1.933997985876346E-003 3.501853015721110E-002
1.04472585555506 1.19136617846818 0.372928210904261
-1.53488352298139 2.89288459248871 0.392263548156417
-0.736172367500902 0.832710626809495 0.445056684121485
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.5220292023129 -9.43234245157502 -2.53902878126419
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.50452396993926 10.9390508796011 18.7738303141583
**************************************************
Configuration num. 400
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.195322858436631
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96645093535102 0.452737156829300 -5.264632529972983E-002
0.824935526707854 8.96596564945067 -6.691564908968843E-002
6.310257708007735E-002 6.839310408301646E-002 10.6776940421276
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90777727519051 3.86167089778809 0.134414433060070
1.34248454949566 1.44569167136128 1.48425133914606
3.55476246637948 3.62632441051235 2.85349127111015
1.54547834032431 1.51824974727703 4.20752344040934
3.94752502315294 3.91842254659322 5.47969191720523
1.40910726916499 1.61671320779880 6.87388543323208
3.62557934659313 3.64748428048226 8.23246238069656
1.45475882517402 1.54068167903690 9.51691593592003
4.45157505123535 8.54752925714694 -5.495989144594408E-003
1.77912182719809 5.92353578252504 1.53583301463542
3.93299009031637 7.98907330922745 2.78660866290300
1.78425912997461 5.97213665115172 4.17988953338780
4.58128084945895 8.77183380378254 5.45187195123030
1.80146060310243 5.92483590316205 6.73193046850698
3.88114385074930 7.97366233583205 7.98092876192347
1.75257566875122 5.96422452167165 9.59069532672759
8.58396061260262 4.33008195923628 0.110687298195479
5.84830373496755 1.79067204722837 1.41238132733432
8.01226766007219 3.66923884176867 2.71881202358649
5.90550584718153 1.77418138885032 4.15059301949880
8.56241633577042 4.36236070457170 5.32051491637739
5.89420174190308 1.83234862073831 6.80969397292788
7.97400045686561 3.81289209914873 8.07748207605523
5.92762777360579 1.64658001890915 9.54394963185715
8.97613902676722 8.76579894986325 7.912690033840256E-002
5.92552232039011 5.99781433789518 1.14654314540891
8.78819372262265 8.64539528543540 2.74787609957836
6.45924166148759 6.49031529804282 3.91138429307351
9.11521861112053 8.88807961322355 5.46393006958613
6.15451770826674 5.97056002344102 6.49045013731355
8.72207692949818 8.43085974183539 8.08460643356218
6.63203974897984 6.50050258735724 9.23047762389742
0.524957506233929 0.659722064501052 5.62098210012233
2.83148324476067 4.42572716626078 1.41948859872651
4.48957542497668 2.83968076505751 1.35997898433036
2.07055711601909 2.21031774322231 0.154156585894373
0.977714531124355 0.712012252207942 2.88346164562779
2.76758913166398 4.53522464187539 4.23265632167839
4.48402066038214 2.84427355798861 4.20836900426505
2.44829946688647 2.39610493483501 2.95627704102267
0.396644414376640 0.577451048616494 0.171412252648887
2.83595714427997 4.44542226009285 6.68838782063651
4.54557082585340 2.86687228080699 6.81215208807802
2.25138489595305 2.22937707082291 5.48453477355728
0.620973659330842 1.02011118062244 8.21447165998790
2.79392559283338 4.49003574582803 9.61484420860539
4.55968560490391 2.88767051932773 9.49566225707244
2.38055054884224 2.46337992402619 8.22364686823258
0.760797520592229 5.11586961708799 5.44105766005266
3.45608668857481 8.98415786523424 1.32668078794899
5.01594312905546 7.50991320732652 1.33548544718562
2.61113218406114 6.66484308175562 0.125990706670600
0.835531575195600 5.37282614773722 2.76658774075054
3.59445235040912 9.08888893019145 4.14994728271980
5.13948110116312 7.57851313964379 3.95646727197624
2.81730271341346 6.74383991624386 2.77764834048821
0.794577946484944 5.07126953647284 0.209523281559771
3.47172369519818 9.11649937343834 6.83193922171429
4.97659288824263 7.53547365907540 6.64416493124101
2.62609336638435 6.69755619958003 5.55375550522725
1.03545373362528 5.22700032586499 8.09944720688311
3.41684796108810 9.10232046791233 9.37922439522193
5.06413039083076 7.63178527782329 9.29645016677785
2.71523403678923 6.74403682406011 8.04585638127893
4.99298136481114 0.903807700004978 5.46826368712633
7.50100195968813 4.86487591892112 1.32615720640687
9.04218553356821 3.15120060581614 1.45133806036912
6.67435252155276 2.41395308025959 0.111568919936970
5.09169227529856 0.806206779339905 2.93066859943299
7.65776954784332 4.87771403996193 3.95725224124807
9.01416404851476 3.05117261206953 4.09690060713668
6.67625645802893 2.63847101717233 2.78543333416379
4.83182426778196 0.799152445871243 6.699587638935597E-002
7.55899050735273 4.82793900689277 6.72967216729177
9.13245341405561 3.36394201690268 6.80276558726509
6.73407844092449 2.50416493368625 5.42042128539022
5.24023312789275 0.791588979488665 8.16963282696090
7.65877299934278 5.05193913490575 9.31340456004139
8.97257456492777 3.29246209800533 9.46361956661352
6.67278243305305 2.71993883803607 8.21756598533971
5.20588863493467 5.07893918660070 5.41035746327784
7.72995459230789 9.18974345902100 1.17498969164684
9.65466151497464 7.90590407166992 1.50111238714727
6.89963672884707 6.86342029264962 8.657460478128792E-002
5.84901736115663 5.73578823096998 2.71453367813741
7.97992175555662 9.25954446974690 4.26642979377601
0.768275627060084 7.40099516167910 4.17571861170322
7.65580895119064 7.24740268579728 2.92141938300610
5.14241245992438 5.08234304278967 0.104561022238276
7.24280285260784 0.535594083217319 6.81465293111552
9.35846865730016 7.60035288549604 6.53602154972894
7.04088855465081 6.82711555891545 5.39301188398922
5.87173058271154 5.70678628270424 8.03485021411865
7.28537497009913 0.537534126499590 9.43424461808039
9.48578569148153 7.67151548606059 9.61407509991645
7.38049361009021 7.48960419503235 8.13608541326117
8.40777084584762 6.61324598922614 2.72735822667148
1.37880985108296 4.29661178025569 7.85506370914658
8.00566589919787 0.968663557458680 2.66172127126908
1.00007757493276 8.46399259205322 8.12356471236874
4.63674134424935 4.51582192716512 2.90902062645589
4.43560826964457 4.85946270933903 8.02828240810192
6.60893530977419 8.91901366145630 2.59096845600111
6.39440473873224 8.84654524199770 8.04463931789671
==================================================
Total energy (eV)
--------------------------------------------------
-740.204793931476
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.211013126360158 1.10332033551782 -0.249160362118455
1.55311633098870 -0.633111090312539 -0.724509932583059
0.125317926105264 0.805150062240516 -0.243268079974524
-0.838857616910949 -0.169501974333620 -1.40856523502984
-0.323846370678536 0.326707632793865 -8.614050110648550E-002
-0.110954705850400 -0.523478170626515 0.377554844389903
1.28567325291072 1.27672054018371 -1.16122973414467
-0.889840190356165 -0.275147740479533 -0.542742719581993
0.309937974773752 -0.279534981454290 -0.195745773389521
1.68192638362627 0.759885737094209 -2.61467548190572
0.270184146158283 0.305863916097829 -2.01496397822763
0.156017706064104 0.351761228854610 0.530002234871707
0.464367829164362 -1.99671109145268 1.03321943534708
0.119317779109897 1.73398976201323 -1.29040837519596
0.456513566398499 -0.522877926291319 1.77378691223115
1.95571895692757 0.538605823254061 0.694569716250659
-1.10591160366648 -1.914939856033254E-002 -1.37572373699678
-0.451145765200212 -1.24828544170895 -1.36255356662584
0.370336838565482 1.83570032010290 0.710226923425452
0.128336105262673 -0.313092585572223 2.65209619307410
0.464729427825937 -1.08539225928213 1.02779774386760
2.13934556521242 -0.950714404269998 -1.17409186838597
-9.369812813357127E-002 -0.106252946687287 1.11071034448371
0.488197516033335 1.26444824453426 0.264826207304103
0.307478354619128 1.27738783245478 -0.283437159225555
1.59994596945365 1.08716059406477 -0.381816865980848
7.145470839404564E-002 -2.96334602050329 2.56679117716057
1.47699944267912 0.326945494519368 1.47361255757926
-0.320396643239619 -0.408691552690198 0.459536252189554
-0.553006540773762 -5.528581898575658E-002 -7.298576297355173E-002
-1.24614520487604 0.353196301025727 -1.40009381814494
-0.325363013528900 -0.102579318035741 -0.863881998796345
0.520553217787669 -0.191886265833332 -0.681925203168380
-1.719581173940040E-002 0.689107911445858 0.560654713050941
0.124601947202896 -0.542019375381872 1.24052017204425
0.725196329342385 2.000924837639257E-002 0.821275201134190
-1.12283933365247 -1.14029643401543 0.370113185125429
1.57064115054063 -0.591424216580147 -0.475349448676463
0.391935231636058 1.362541506143983E-002 0.528523146403468
-1.28057393818195 -0.719160667825684 -1.52238848850963
3.593409471163690E-002 -0.202781164994410 0.591930116842947
-0.694187229961053 0.121398847972473 0.253871497351713
-0.511168943898207 0.556521705534973 -0.142457830286758
0.239539110654718 0.391695156976052 2.13426506497773
0.967927553238742 1.41896914453374 -0.811803364486902
0.941257668045636 -0.102055994466630 -0.204342644602607
-0.416446655094919 0.526069140396836 0.591455461335395
-0.182710088909519 -4.585848879537671E-002 -0.683806410162463
-0.268934423406645 -0.705011816103458 -0.393382953280121
-0.496297201570727 1.46331598477098 1.18891397387126
-0.224399540462245 -0.714191800637327 0.447776357814921
-0.942334895368453 -1.11030785770081 0.570380934766763
0.535002907282245 -0.537502701424283 1.54667614250226
-1.17262702947385 0.315472688230269 -0.348524577057188
0.177432436360425 0.474979477294519 1.10972657583090
0.114043902595440 -0.152445968051674 0.684038946154649
-0.845697673402365 -0.267313763750945 -3.615977706160318E-003
1.564138997930960E-002 1.80642560627408 -1.37807916106006
0.465230345441174 -0.273309673668134 -0.359902381405987
5.135845257769174E-002 -0.589685922284550 -2.12782934398438
-0.876493542142738 -1.58669703281861 0.394478323879704
9.123607140099158E-002 -6.330835398490108E-002 0.195396602050636
-0.244821882594380 -0.518874958161226 0.147746380400440
0.182341507039213 0.603077505547552 1.18198907936425
-0.264416152056926 -1.48660500917771 1.07893941241201
0.772197084663559 -2.06066586622039 0.511152041017733
-0.344164056310886 0.958760881987285 0.292748578397040
-0.768781233296135 0.408056132901974 0.430322828147301
3.18856445692941 -1.50610288097335 -2.93880085237603
-0.254333842973171 -0.535540749003795 0.298381596056770
-0.193789683156447 1.88276573875465 -4.312312495748125E-002
-0.427031034793023 -0.661236413577787 -0.554729350122306
0.210683934154135 -1.02438890418945 0.305662215628549
-0.725189988641740 0.391157286944104 -1.79921491970335
0.290194284905539 0.241878262327811 -0.680269564698457
-0.840873000624556 0.663726646520655 0.765246516206518
-1.25509209302972 2.49034723459372 -0.774720030764915
0.699782999068515 -0.268190625608829 0.969913097921331
0.856566938701758 0.772422944612899 0.808884118873079
0.496553941573338 -0.221055324139241 -1.47525748845143
-5.700743531366683E-002 0.344147931471876 0.734107529003677
-0.919647582311609 -7.355676870636571E-002 0.294104930834719
-0.230098245368057 -0.128617990377049 -1.63402797682187
0.385913883078169 -3.996746077362039E-002 -1.377303482590882E-002
-1.55061204639197 -1.52451147889161 -1.82715138473659
-1.44715446976015 0.989753652257663 5.673119904525006E-002
-0.347476143573584 1.52207803142639 -0.937402776374324
1.096216690055972E-002 1.03966959927768 -0.584300230331246
-1.81098282255814 -1.48073050062940 -0.402335458403330
-0.250773527728434 0.293355291653128 0.117112240982441
0.516783330652671 -0.579493227459716 0.558077700501397
-0.402384629974764 -2.125533272867670E-002 0.214096707912981
-0.999843930773301 5.677685478913153E-002 7.475467769049732E-002
1.101173730134718E-002 -0.402209527525703 1.34749819922508
-0.309581167767271 -1.52175975244522 0.563760765820285
-0.279966409556986 -0.289413944670620 0.259160321422248
0.419746397083518 -1.42642867856942 -0.147787422642086
-0.726454751908057 0.208392277368511 1.05264159948787
1.17088095388631 3.56763795503616 -0.468658591949992
1.48019803979983 -0.232765394128893 -0.247573671143804
-0.201096737241529 0.248386297655168 -0.352369450102197
-0.805980731234529 -1.38381914270273 0.863565851535646
-2.57974616760129 2.23922948318008 0.725503090096418
0.660160373231685 -1.49093662514533 -0.103587844552681
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.24033524788094 4.21436692937356 -13.1169526993442
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.76859514608785 3.21480525771428 14.4936488153884
**************************************************
Configuration num. 401
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.194451189755203
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95969200302128 0.429814751688265 -1.524277815503499E-002
0.825348192549197 8.96967668992734 -5.355609193705584E-002
6.308926710857575E-002 6.837867820204069E-002 10.6754418392862
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89421583370946 3.87739510212847 0.211265454239417
1.39422132121522 1.47108425312252 1.50961256762963
3.56065536303182 3.59083832812471 2.87898501363801
1.58845867511045 1.52297423899918 4.18562901309130
3.89921102623732 3.85277600171331 5.51659458478922
1.42213396175134 1.49388842911926 6.83436022524920
3.62477839912337 3.61022297202028 8.23153441351255
1.42397402517856 1.60818840137460 9.51224317822918
4.38504745521889 8.46415467902535 3.789459118408649E-002
1.81928960815292 5.93486697890279 1.47702518593200
3.97339864455673 8.00941809947854 2.76674060632944
1.79382228770499 5.96911800976643 4.20250290770372
4.62653967676153 8.65942533930707 5.49700870376321
1.81210017395254 5.94747031442705 6.74407012367499
3.91495160653309 8.01272369662597 8.12520164928676
1.82716725096466 6.02266576816528 9.71042343945825
8.59496529341709 4.27120765485553 0.153943697123727
5.87066128178578 1.71805620107823 1.37174948513009
7.99072857987554 3.82300406705998 2.76892048971173
5.91855515544943 1.73653801724489 4.25503316646625
8.57499157068450 4.34814926251612 5.41123531257985
5.93023716813991 1.84579891054737 6.83423886857775
7.95354959862301 3.84778224327229 8.14409278755870
5.89038335382477 1.68734839506120 9.59769927138135
8.89499877794557 8.74877231206538 0.128104982998730
5.91165286056552 6.01809646213107 1.13728386850794
8.87578861315721 8.60750606563282 2.81671733162742
6.44794168467114 6.45370316579852 3.94557367054844
9.06544576918026 8.86119431343074 5.48412375449835
6.16780887398088 5.97638902610799 6.52900778952108
8.76210106031554 8.42951922672448 8.09033242401945
6.61973630931172 6.43313611630171 9.23251408583197
0.462971092770925 0.684285470618885 5.62965508095584
2.86372558370939 4.52225785374975 1.46313900993758
4.53968475439386 2.78899104028473 1.39428833702454
2.17681069950402 2.19555830138557 0.197596603875983
0.956612852372180 0.648081509218802 2.98494498278058
2.85579993554448 4.49630351778651 4.21635789827435
4.39631267228020 2.81198044539483 4.26544709817625
2.37522291493967 2.34677880070899 2.78807477760311
0.416859044930976 0.513595327679274 0.237263596966443
2.80024516023782 4.42671082299208 6.81744215690403
4.51790956286347 2.85870496206587 6.78335890055670
2.33012181979892 2.19537201648022 5.57169133275470
0.659252154583678 1.02945847079379 8.19694130309429
2.76480689778875 4.49616141774872 9.64009095300140
4.51336451243712 2.94327351236006 9.57873034349604
2.31583872612625 2.46747875059351 8.23446909726969
0.698876254777629 5.17543454471605 5.36211577802846
3.44740071279337 9.03972102389800 1.41523053505851
4.96681822136619 7.41508811929958 1.30652587728671
2.63269435849494 6.71660887946330 0.222650505564367
0.886214285850137 5.44778156188523 2.85392314239766
2.76683159334708 0.172777810962264 4.22848539660544
5.04751092634367 7.57017998722608 4.10787701487101
2.91177477216766 6.71822678298490 2.93376646264301
0.726100649552914 5.11421876808490 0.211355510528090
2.64183745629639 0.169505905179504 6.87788178314938
4.98405866751642 7.49826055330167 6.74286199765075
2.59591998602420 6.68141942234406 5.45572638927596
0.922327007286534 5.18845836429021 8.10323249367532
3.38546924500947 9.06658651173305 9.46673502707234
4.96912837867145 7.50743485315379 9.41046127464638
2.77107088206541 6.74688434315619 8.21629343178121
4.94409667248552 0.878749880339291 5.60781479192724
7.60453984665083 4.76328578948827 1.40911715827224
9.02569957654670 3.13172720910975 1.47999844071681
6.64845299474560 2.45801271989881 9.067000573598097E-002
5.23679153196136 0.904519946165465 2.79820231273653
7.55569408402940 4.92615110245248 3.97312991872880
9.01264510709683 3.20310240061429 4.11229802565045
6.63351205227041 2.67373037853194 2.85741903579602
4.85055738922337 0.744177981185553 0.129585650051990
7.54545613794214 4.91812462960725 6.64301276378807
9.11813800218422 3.38957643822838 6.79523447478286
6.64609555694185 2.56009006403622 5.54776163426938
5.23284101186351 0.861137100435889 8.17910870447787
7.75516856920777 5.05619604324679 9.38233699474356
9.02998755637541 3.28164618308746 9.54050309573923
6.73620984989009 2.71401446687057 8.21528248366976
5.14796833531650 5.11363857840609 5.53035345424987
7.67151330696667 9.17915945005735 1.25266131020420
9.53101316988738 7.75727177062412 1.44543596367325
6.94784358581827 6.74158057034912 9.341447015559630E-002
5.75149537026530 5.64468048007204 2.69070030099481
7.03378427168749 0.379906020576678 4.35361992536337
0.782060569251800 7.55391937461177 4.11567444888168
7.62303591789762 7.29749971559269 2.86469879903619
5.01497844973573 5.07323426665272 0.199997362564837
7.21400190869691 0.577050778122335 6.79690210292269
9.38084150997645 7.63426973571091 6.64919967757790
7.02635435969946 6.90861602241283 5.43475812413111
5.83584050934284 5.61751756300409 8.05435401059739
7.27666710536395 0.450311718301428 9.53394232219800
9.41832064035650 7.59834098317239 9.57485561697131
7.37060058310987 7.47696969351343 8.16725055648193
8.30488887094658 6.59364071991024 2.66449211086138
1.45322742627925 4.48592367262773 8.42603226410370
8.04579576153436 0.937906702568123 2.58070799028832
1.12093803185866 8.32930337498412 8.19807621104735
4.56079204444349 4.58060796849957 2.86502254366112
4.34428438175327 4.82741978900672 8.18971691654367
6.37622088642429 8.93121804682298 2.77793676671972
6.48352996764118 8.83915456687196 7.97851488788187
==================================================
Total energy (eV)
--------------------------------------------------
-740.615478208707
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00075479617492 -0.695682469851289 -0.292395307167085
-0.350981737038797 -1.06010255647704 0.935517745127551
0.784877778719382 0.538527080343641 -0.306328550311199
-0.308239574330893 0.412704677856145 0.476121632173495
-0.412448124613477 1.63125021696163 0.338458883485898
-0.197926108496931 1.47102446080814 0.917454305452558
-0.187735039703858 0.706572741394882 -0.725060720272470
-1.524755702017838E-002 -0.218377758449839 0.482677558420941
0.849204734519008 1.60708225494336 0.434394953430964
-0.595173035539145 -0.135814576411137 2.44061011113599
-1.77365919537505 -1.946027629127062E-002 0.495959958844954
0.248608870901196 -0.593419077625783 -1.47636882658021
-1.10877443857539 -0.115328315188153 0.281091095914514
-0.162836307464573 -0.516928869336938 0.551970922070980
-0.810386813709158 -0.425537791216880 -0.678218030176167
-0.674798375128773 0.476537962234521 -2.88391679360294
1.836591442771951E-002 -7.513004421196447E-002 -0.326173532287014
0.343443089724456 -0.517593535707664 0.982219660456594
-0.243790859756065 -2.20562961478868 0.317120524164277
-0.119406369617712 1.18715767190104 8.770906309640959E-002
0.133742122394339 -0.779345822979512 -0.764978196240348
0.150226710304860 -0.928691445525200 0.134152331500915
1.83216275747197 0.200134494054554 -1.12478441483549
0.136961033329281 -6.042713578908142E-002 -0.812544091274067
1.07065760485804 0.291140647689635 -6.651358737751303E-002
0.872351825132751 -0.940296183291621 0.569449073959795
-1.44850909611764 -0.739944865566060 -0.100739281302324
0.796090605619756 -1.09091709151149 -0.104440375896979
-0.608586292616621 1.06593825174272 1.414026532685582E-002
-0.947347606445550 0.158315618677591 -0.600826165221009
-1.01592603056045 0.475656077489621 0.696773532271388
0.278034787335605 0.284216047573247 -1.06787145135819
0.704173588085639 -0.262404184407626 -0.981225919727183
-0.616546792722547 -0.509867388645627 -6.554070115340700E-002
-1.40231745869889 0.960435736072043 0.645333581808888
-0.727043066817938 -0.422927042843972 -0.492684348591490
-1.00041519389917 0.113437622592786 -2.10994064873356
-0.841437749746216 7.930485161214007E-002 1.04240779007283
1.46971551767013 -0.999433335931271 -0.479907569838127
0.102113719178816 0.763924274013945 0.598404860425972
0.196649639045695 0.652496214462608 -8.988010006642511E-002
-0.454022201509501 1.08268550008812 -2.19512886404155
-8.475294595491238E-002 0.550613467514990 1.98169138663594
-1.42095838899080 0.256557000548575 -0.930325373885670
-0.711546874723540 0.342989291476679 -0.117611469926899
0.110329657940406 0.643139908302241 0.606026122882342
0.654320578947094 -1.01361766089341 -0.508616985757563
1.46705839960319 0.170246086666644 -6.698438501601194E-002
1.20663955639069 0.201241128431722 0.628825319729522
1.17894709250135 -0.524683624482521 0.353703391348162
-0.821751941031376 1.47904753107958 1.32530913469771
-0.243262878071672 -0.421131809653042 -7.791685572121043E-002
0.677867871322342 -0.824248012098025 -0.781916552984884
0.656837076300709 -0.319398604877535 0.229480271948587
2.12206400073026 -0.525562654241548 -1.06447337575010
-0.561820170486777 0.606562762481809 -1.65281004435152
1.03928895783334 -6.101040427043115E-002 0.615741967022902
0.729018861700114 -0.810234720799835 0.477328639304186
-0.103532292842488 0.306230464948131 0.175674255373266
0.341879990858799 -0.175515340178568 1.70488187028006
-0.591050948925477 2.68373124427027 0.121145225684324
0.376565345512006 0.358346988920736 -0.493148347362574
1.16984129960745 -3.700890432736838E-002 -0.220972323687839
-0.736946712591242 -1.079099928777460E-006 -0.848309981700383
0.466632259268460 -1.38732634612530 -0.716139398845152
-1.83750373229130 1.05273733242488 -0.346724451937684
0.792182907902416 -8.882955585919040E-002 0.575525572523514
-0.158423218547085 0.207604458006140 0.745715991379996
-1.58938477537721 -1.68528973816533 1.42127920388294
0.115507294201189 0.449077333279890 1.78328361596950
0.560307595877678 0.602019599563621 0.422811493145017
1.32782971793705 0.159105948311449 -0.544777579914597
-0.632643028894185 -1.11303020316959 -1.00640324776728
-0.416830792642385 -0.872688081699771 1.21466541605696
-0.402617738669387 -0.198428993160461 0.278629817558063
0.223965852469287 0.874513200705071 -1.48806739614948
0.173212053225888 -1.03346695328674 -0.332087166630637
-1.03691502355038 -0.635826748234177 -0.175164865194066
0.294020070863675 0.263703454749162 -3.731047716386605E-003
-0.437509772012852 -0.236121996609650 -0.567443945135773
-0.259082479187475 -0.183441227832164 -0.340624121327854
0.352111197043555 -5.384606058761457E-002 -1.64172884371183
0.552623597548953 0.811926891017477 -7.058893627402267E-002
-0.266617886690134 0.593026134423600 0.189189993388367
0.770642708232843 1.81138843165337 0.458458529802724
0.761464650556117 -0.502939930577975 0.361672608392397
-0.223642150180938 -0.286540780776755 1.44509037372677
-0.959771227109560 -0.315897408607342 0.949594067355236
0.792837741330816 0.104204615035529 -0.670807940608122
0.808071868561372 -1.30601526618028 1.31578738787675
0.461899438375929 -1.07199511005941 -1.68341755101744
-0.768927700795083 -5.857696862625623E-002 -0.625812371122370
0.381502008166042 0.351387096127229 1.31798845103261
-1.12890808299528 1.16328325737340 -0.871442050259582
0.582534110113961 -1.05637239518001 2.76036247091718
-0.977229008509641 0.159735047900365 -0.153578931822203
0.317530473129503 -0.847946959048260 -0.121709950039078
0.892782723562056 -2.80116386648548 -0.121769360104092
0.735726221055440 2.30245496720698 -8.708656257412986E-002
0.929898766903349 0.726663646682018 -0.385631307542676
-0.205893090110624 -0.825818895557688 -3.282794591094852E-002
0.171357916414286 -0.621735420602763 0.245491297931875
-7.241594268344810E-002 0.734977484491761 -0.351216355749020
-0.501857036071181 1.08533385986256 0.669898897984668
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.97515499081238 -9.84633211002854 1.51555172297426
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.0638140151652 4.54487717068486 3.45593747065545
**************************************************
Configuration num. 402
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.194451189755203
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95991072685659 0.407177184743259 8.867976323842022E-003
0.825710105490847 8.97315293494156 -4.567392133088201E-002
6.308123742958091E-002 6.836997531387533E-002 10.6740831236912
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83202000204262 3.85503455411688 0.200788486718608
1.36386031667020 1.45834259465341 1.53523342508841
3.56094158638268 3.56764795764644 2.89724434862411
1.62340445054014 1.52514053889510 4.19230163552259
3.89886974059031 3.87831508683758 5.56628246691864
1.46122444372564 1.48830540210201 6.85433786955587
3.64481435445459 3.60224015877583 8.19183910277066
1.39897405651272 1.57713783460647 9.56564094956724
4.41637599234814 8.44476643613873 7.757133092507426E-002
1.83123982765438 5.91777549148354 1.51777781724970
4.01831829497046 8.03471549119557 2.78813658063237
1.84831679176744 5.93571773898250 4.17309308506508
4.57618594877831 8.62179064243741 5.55754243051420
1.79901883987508 5.92182730278436 6.78595562004181
3.93325863950840 8.01553567407100 8.17793261075765
1.81882624628567 6.03346671872266 9.63890962868565
8.63528735975903 4.26360992955636 0.245324794487845
5.84755874031418 1.71598414659738 1.40187822784306
7.96254076201425 3.84118933162806 2.80047804966532
5.86915999207234 1.70834228138538 4.29695601492340
8.59135718140286 4.24715831267186 5.40506876782840
5.93256200024829 1.81969730907203 6.84898384573819
7.98442931330635 3.88441397973555 8.16201502527107
5.88334455235235 1.68125290162558 9.60899961807978
8.90944035406371 8.73481247856389 0.185049539561072
5.91751757156346 6.02055097546795 1.18543418908838
8.88820750864921 8.60302819489046 2.83421284524138
6.47755850676004 6.38840888335029 3.94832226059708
9.00269770974296 8.88413280831867 5.49886376998513
6.11764967399751 5.95095422869157 6.52702855357991
8.70712316507177 8.41061315099977 8.05409578711678
6.61178590377434 6.43909235127096 9.25013459540017
0.515154261446350 0.721592204379134 5.57026633370374
2.87926462173276 4.52458266072345 1.45941350350990
4.55892480129114 2.78343242024568 1.47393575182080
2.20529537830257 2.16932840756551 0.130217961528975
0.931613905362746 0.633548570223800 2.94536306281941
2.87987274289830 4.42099814402316 4.24299228966096
4.44376848202968 2.76103713751683 4.25886301918195
2.41410383895597 2.36515024515858 2.78830424770371
0.435377708485573 0.528954368447510 0.269577283266503
2.71266840026856 4.44070261300678 6.77225086271413
4.48002230490711 2.85628469525225 6.83239250284748
2.31961502642865 2.22028567537321 5.55240781634814
0.662595693865214 1.08544077390392 8.18957417621021
2.72801704889898 4.52735198736069 9.72754994529924
4.51027953556397 2.90212995916568 9.60106088801750
2.38080459648927 2.53116346795347 8.19630079086807
0.685205841272819 5.25234216626546 5.31468106389136
3.51076064586608 9.08434349725088 1.42832073392190
4.92884885409911 7.40673545153638 1.37471098693935
2.64284249922752 6.75889169156403 0.274346661160906
0.931330564114972 5.42626671448894 2.84147851408382
3.59254704174595 9.12367040719639 4.19772578014997
5.10092707252947 7.51359549805554 4.12205098103731
2.81693220715301 6.79032874607115 2.84368585112167
0.702876836786209 5.17122300419834 0.232155795900752
3.52106716448473 9.11654934732444 6.86267334973417
4.94924779757351 7.47132405597065 6.84643222594107
2.52873340946960 6.64412401205793 5.49002908700212
0.973975020287051 5.25725033551526 8.13159752107294
3.40559225291218 9.07918457746682 9.43486236322471
4.95211468416479 7.49921762743339 9.41836475883764
2.75732815321641 6.73837321091696 8.21059835280622
4.97410413168853 0.766635200707349 5.66008707405069
7.59574215659586 4.77696185343313 1.41559063863392
9.07235857780280 3.11993233621667 1.54164492010348
6.62562016048108 2.52406906827044 9.105782779575117E-002
5.25516946477682 0.904534666608266 2.82873615492518
7.47042174923735 4.97045214651090 4.10276722842866
9.08172799875380 3.21528530604981 4.13309528996568
6.67498138461713 2.60757774289583 2.84743081218937
4.81214877904110 0.675035104539027 3.334055876106940E-002
7.58056132168607 4.93292528135553 6.66515574551353
9.07926479687595 3.38621750227413 6.76253834294114
6.67753298014509 2.56794822254548 5.50085870519035
5.22279945509307 0.884584574205371 8.15557222282839
7.78644572235481 5.05186353226686 9.38824955191362
9.06435941399671 3.24446252322206 9.57944473386570
6.76584150650366 2.68752298811914 8.17109921488591
5.11131313465227 5.09963593845911 5.51313256789562
7.66699607066659 9.21117659686402 1.20192895838703
9.47927449063145 7.70341088718256 1.46560101439930
6.88383503087726 6.73485997743615 0.121973730179321
5.76538648241162 5.69186196300722 2.75150131982212
6.99329751738034 0.449755694131416 4.39298521160919
0.752977322599328 7.70204726855556 4.17023553478624
7.60179690345908 7.29451042570520 2.93219291224884
4.98338397135422 5.14952071892581 0.202454274732774
7.32538236848809 0.527998974664799 6.82223343598150
9.43952471162616 7.55997468664538 6.66295685192697
6.97755426623015 6.90980209821882 5.41995735686109
5.80282986864152 5.55681862883077 8.09426688027581
7.15895542540702 0.489669434693544 9.57764849641331
9.45602671684405 7.59263006953044 9.72124704257460
7.30967119121721 7.47568747738548 8.10487892384809
8.27265815388920 6.63872081093425 2.59755878026129
1.35867034538610 4.30278303670079 8.00825825304954
8.00163695769364 1.06219517138763 2.83208347947263
1.05185913066100 8.42412583092698 8.12111012677488
4.71061375851876 4.40495909002979 2.80364281286862
4.37903978655209 4.80026140404011 8.21557564753877
6.62603703144259 9.14217517308678 2.60189678996375
6.45971694844513 8.83336570823398 8.18546135500120
==================================================
Total energy (eV)
--------------------------------------------------
-739.884456335236
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.698116128952542 0.353838472489547 -8.659308010215491E-002
1.46224107966171 -0.586424813224083 -0.374455482126072
2.48606654295386 1.08250095219497 -0.786725799666286
-1.37670575082318 -0.774115176286652 -0.418581881690823
-0.345910097018770 0.175808370254839 -1.26779316911934
0.142482888647496 1.61958580598948 -0.500268909614438
-0.304557575651903 0.727706146520759 1.31002367375555
0.289714938684799 -5.163707587500935E-002 -1.08858251462223
-0.446428093457407 1.50091495657362 -0.312070573285845
0.357869495587562 0.900922492762495 -0.616534284234621
-1.64974800915940 -0.561095043950689 0.470199284575228
-0.595026803356207 -0.284456134633446 0.199777275687501
0.332856718730414 -0.895448322651472 -0.380904280297789
-0.630114285611399 1.51395001118104 -1.65807810782438
-1.49671209455514 -0.920989379027947 -1.03864834229249
0.717401506143114 0.226791903852535 0.394954883839716
0.683696467083895 -0.376579798329803 -2.48209238618791
1.14007158593012 1.36060316324099 -0.455995812531903
-0.493846165616892 -2.30158101385127 0.974389141871923
0.162799438017698 1.37267269413932 -0.456892938813638
-9.923805752363885E-002 2.88746191729339 7.313869753456156E-002
0.863568198648394 -0.142982404766169 -0.802959807243890
0.396393106134748 -0.764310091431660 -1.37467882436352
1.548602829038498E-002 0.799543075511948 -0.599816332109473
0.573863526752579 0.479433523862942 -1.80573133973994
-0.848825631791814 -1.50259484015978 0.362457973932864
-1.05182928648246 1.49968735498838 0.172941200999491
1.03825733073230 1.61347740266026 2.22154152397972
1.51684736350422 0.245279400310073 -0.614467645677511
0.378801156003379 0.470077898414947 0.473263686718101
0.236105463876436 2.807501976974053E-002 1.19243735521248
-0.421678585083573 -0.860405159067795 -1.53917159864774
0.327995221733102 -0.401040955221222 5.813186477048070E-002
-0.637717344787325 -0.892953558888887 1.28998751862641
-2.11627148332168 0.712792465191574 -1.32117648626911
-0.851433447931705 -0.168734402360800 2.00650489781895
0.390226657083712 1.14069097168375 -0.747582879534941
-0.866392636930777 1.31118836620538 0.243006568956078
0.593214723915391 -0.361818496115649 0.940933669785816
-1.37902642776760 -0.757785592602501 0.740210312123859
-0.206895228528734 0.336932495258999 -0.487060954512389
1.12935161133656 0.326883148890640 -1.20433216359170
0.925342778548224 0.145327705914320 0.303791877526689
-0.532841234039124 0.194017002758039 -0.129225105284250
-0.417282294393334 -0.120273642846475 0.312060914227290
0.968307058465243 -1.157812938569094E-002 -0.905937971641926
0.187885210716303 6.842426030591574E-002 -0.907080076003900
-1.01900102345108 -1.52403804656644 0.175134287411653
0.119250285871969 -2.32923494703478 0.598784529190997
0.550007062159478 -0.204861895434686 0.734608399519341
0.245670824415458 1.15490524249514 0.786019842271855
-1.06547291483435 -1.13261117166299 -1.32016541135172
-0.181527657705727 -0.957011065199597 0.188998343829469
0.840422788604495 -0.454035717185095 9.454689185339829E-002
-0.308871568040438 0.921718352191730 -0.808552081883327
0.388206081008292 0.269271262240610 0.345792152771187
0.955972724565235 -1.02047878237751 0.834477611413323
-0.826364629404742 0.546114441030127 0.236268224659077
0.442829967842601 -0.258729535319063 -1.22144264190755
2.28802778980670 0.705299372068325 0.187975140692858
0.106735730151708 -1.95496566050038 0.707548644745531
2.402277717492913E-003 0.337252610801003 0.384021972299548
1.82427091927052 -0.396395792185912 0.402633955754618
-0.362644583741489 0.563038842886876 -0.427671842865708
0.311403530534246 0.116970909850027 -0.514564679224122
-1.75323052187672 0.565554524321319 1.06682134243256
-0.112457010725211 0.874276223040873 0.306414451397118
-0.768856633278660 -0.827844997649971 1.27169260926184
-3.35362460644265 -7.785341658833692E-003 0.603739240627108
2.04512130762517 -2.92796037751702 -0.753609410873600
-0.749558855057952 1.02732746662673 -0.595628865868555
1.65146751536863 1.56021739121671 -0.290690921830318
3.935670112144956E-002 -0.210512374662995 0.651311390862668
-1.15275522282302 -0.541659417567864 1.10260370882307
1.06349826923847 -1.14205334550242 1.77854215208441
-0.934287835172156 0.139055210713492 0.979670389413564
0.425038801180531 -1.67342115018203 0.669177337950741
-1.01305520030839 -8.676374322895661E-002 0.268887273118131
-0.376437347748647 1.22756430322905 0.355536713326277
-0.123269346957056 0.352956912884089 -0.162842141699351
-0.277327938952055 -0.263692957883279 0.363696584716015
0.174397703297300 5.105198979177627E-002 0.484505204669919
0.188100170324135 1.79839849154959 1.02919516516581
1.04583006967466 1.37004080356096 -0.473346357206636
-0.485325846479613 -0.190944916065986 -2.34225349026936
0.730230541578154 -1.63259081086135 0.998247816021644
0.321209084994286 -2.09995361083602 -0.137403221018927
0.152170593498982 9.595851668295828E-002 6.810889891145143E-002
0.160809228355728 -1.58566300219782 -0.311770161074638
-1.54011365427329 0.404701553696462 1.50504167276331
-0.958295037292459 0.822187739777016 -0.731754738069373
-0.816625189350698 -0.210818928383717 1.11393970818731
1.36909698677142 1.05312658663972 0.551655833478311
1.53068913426406 -1.06425400243858 -1.11950663505897
-0.693933061580352 0.535221230354874 -0.455173289558836
-0.578388246565657 0.117222790349762 1.20499838685538
-5.559575983347942E-002 -0.670614432699622 -5.577546269919557E-002
-0.732759622330472 0.852369354834711 0.735640892333096
0.288944392834543 -0.598751614556115 -1.03658384048655
0.522045112633623 0.286833980734082 0.553481515759006
-0.951283798069112 -0.269178761083919 0.449077825238218
-0.431360879274828 -0.331659978367723 7.032224487169556E-002
1.19922634747058 -2.89884628838455 0.109805315582663
-0.590964778317009 1.35380414475976 -0.571820907317887
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.75078323838459 -24.1383437984198 16.8667722882524
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-27.3610832559748 6.81805466487762 -7.42241599821632
**************************************************
Configuration num. 403
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.194197739859168
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96578378076027 0.367954704116878 4.097421598183359E-002
0.825925023410750 8.97485015487386 -3.464163632770204E-002
6.313122393476231E-002 6.842415269314990E-002 10.6825414249723
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82262308956830 3.83635789803898 0.172441455438272
1.41873765779496 1.41453446041411 1.50241016454091
3.67595911608446 3.59788872057550 2.91926387984144
1.58267822805623 1.46550052795155 4.17527950139750
3.77812825382986 3.83000875275057 5.54359700667058
1.50854691035764 1.58859891738614 6.82773296064292
3.64979474921750 3.57352813442114 8.23372897090574
1.38712974482894 1.53171950264261 9.53090220844111
4.46918953583099 8.51069541637576 0.154823695480214
1.86309449658155 5.94949393582440 1.51595897087162
3.94492263149432 8.03030896911551 2.79358005841050
1.83230855939318 5.91162108482670 4.15752776007124
4.60590267346292 8.50594077080092 5.57002310235605
1.71066602517658 5.93736360669006 6.70246023682294
3.89273068167984 8.00043427748724 8.20772667050241
1.80128379763726 6.06719752581745 9.62083259432743
8.63457746580961 4.33005627713911 0.229196666436282
5.82802172085564 1.67045189363589 1.42989183789970
7.93119472457032 3.71728210351989 2.79486906793989
5.86872944391068 1.73388022092869 4.33152794544390
8.61952828088985 4.25308104536083 5.40819489715823
6.01530973529939 1.82385416462185 6.84019775597120
8.02599477993974 3.88136873102010 8.15380419066652
5.88298736295084 1.62714492295417 9.60776831004804
8.96030460618975 8.72211298036152 0.204572874785294
5.97520560974964 5.96735052504620 1.19044117519019
8.86391946867063 8.68864777086293 2.88998540358336
6.56529286206831 6.39779716332617 4.07723448686768
9.03208444643226 8.82983720638031 5.51456675438840
6.00029759446965 5.90948969529105 6.60609640477881
8.68116082543549 8.35830227468968 8.16477771878324
6.63254544164959 6.39188226176533 9.25303578759563
0.670181807713673 0.736465012008429 5.47006154534338
2.90854380177364 4.52553550176776 1.63065464268724
4.43473889944319 2.84929280089519 1.40106938544805
2.14733198596188 2.08382951078977 0.234248555487965
0.964419006524463 0.647749042995052 2.84095557621007
2.83281138370099 4.50436783760131 4.23638657687420
4.46540445328761 2.79393281206461 4.34756971525966
2.32873532320502 2.37525563988693 2.86644378153014
0.419746728245962 0.505499468532650 0.233276534520687
2.78176922674425 4.48217779662126 6.62162731130792
4.54423797914846 2.83862538309863 6.89271161252479
2.28843509291538 2.27909622312947 5.44640784562333
0.655172059957600 1.04102395577698 8.20217603211984
2.78995696545167 4.44270178614807 9.74459977452026
4.54539032014785 2.95945170890155 9.57362405286362
2.31004279401103 2.48262828151515 8.21579704278645
0.735940382586647 5.10952480678535 5.40386449059596
3.59654181268974 9.08228130792191 1.49195275376606
5.00382737470125 7.45338965429093 1.46632391490873
2.60080258933263 6.70092967229556 0.149448880500020
0.983835630770482 5.37893605071235 2.84525030833726
3.56682840154416 9.05534183111110 4.30080719719151
5.08531289131225 7.54061800343333 4.07598532898763
2.69569622593062 6.91056899007138 2.72514149754156
0.775645852240185 5.17340850316770 0.268699299115058
2.70246080354117 0.170462009858800 6.96753230184015
4.96758420132149 7.48238699519760 6.86685639537553
2.60801892648722 6.63197846740284 5.48629623604406
1.03491537979921 5.15231843937029 8.27842922250051
2.62373939277648 0.169178657611984 9.52441489006961
4.96138619435553 7.44280302678534 9.51319369375632
2.68095793294744 6.76054560367707 8.12734691787407
5.00185462809609 0.705283606392748 5.71436166437827
7.43861968141219 4.79099449696056 1.49270539158141
9.14085872644412 3.25307092851068 1.57055057934192
6.50028667598984 2.45126123822791 0.120251733088253
5.14016637182685 0.785714595660541 2.93944444779234
7.58418795859778 4.82678992835931 4.11347322329796
9.10301636622720 3.23911855960409 4.08169644745127
6.71110907595914 2.56322989026481 2.82355686168089
4.81236775983865 0.697895898640482 6.342030889258422E-002
7.56674245475448 4.82843864095034 6.74879534400627
9.23107451189917 3.30739129344993 6.82607073673593
6.68224548297703 2.60344711345349 5.53178244369777
5.20819962818833 0.848452808278225 8.13912658587297
7.78802047897659 5.00790080459007 9.49468786468988
9.11281592647260 3.27962581397894 9.69845635193642
6.80519183434928 2.68363348508034 8.13147071286259
5.09948565781902 5.01077982384415 5.51703642196552
7.65092094129745 9.21038295309848 1.20032131107326
9.46136741226560 7.73688476215721 1.55207965844558
7.03318390677267 6.76044017386299 0.115317195137301
5.77390791279490 5.82364866705272 2.77636631717170
7.81239949928032 9.25418836927899 4.43916778301769
0.800269575712542 7.63501553367156 4.22146553283416
7.59149033142323 7.21711179444076 2.99797156613622
4.93277583977816 5.10182209378228 0.224327585011165
7.30249834122135 0.467779003065540 6.88738942099610
9.42370241234267 7.51196142238549 6.63443032857807
6.83479416245879 6.93781457083227 5.57539361806318
5.83734811847775 5.61579552595591 8.14883050604254
7.20010727516036 0.388878094609638 9.48373853919089
9.43423479510777 7.58223003044906 9.83798386031650
7.26049276555622 7.45271521750806 8.12158328252150
8.25636247986787 6.61005443047235 2.53607807823298
1.37574380586231 4.19531486454421 8.57459766004478
8.06780764050089 1.11575170217819 2.80074062181338
0.993967826832755 8.45775658470729 8.15274736824353
4.82983201509174 4.35397007507747 3.05081519755272
4.17133480627778 4.92008229683864 8.21286645291949
6.59736590909241 8.94655640049097 3.05946242124192
6.32586315692464 8.86805581227435 8.05835970466589
==================================================
Total energy (eV)
--------------------------------------------------
-739.651451485322
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.394165583457374 1.25293134062208 1.88941830360166
0.545810654304836 1.20737152870801 0.902613700145003
-2.14923189628458 -7.650725426231197E-002 -0.970843363774251
-3.199651925456828E-002 0.509471321195993 -1.04255587307876
1.42005476281270 -0.112136260614181 -0.730173421342168
-0.653441926364793 3.061098804880932E-002 0.814293162331479
0.102744359670905 1.25775835168757 -0.464322715965699
0.844332264455570 0.858804620385450 1.42808642920080
-6.900731053005510E-002 -1.10465022140405 -1.23250746043398
-0.103770241569240 -0.309824613761794 -8.972531842857599E-002
0.642710887697009 -0.761343559556577 1.40410564909350
0.273092083615849 0.685039768195769 0.543092744492071
-0.284410532748223 1.39642610147175 -0.875312619238576
1.24560796550926 -0.701422704039517 0.214889587459060
-0.632682342975444 -0.238722708250050 -0.110600660646339
0.119773563364553 -0.398464762034080 -0.136083104351668
-0.394244109209413 -0.630466421018083 0.970935671753551
-0.555275025303613 -8.648515881813174E-003 7.195272810030806E-002
2.00376227252839 0.331374702216825 0.367248157015696
-0.855140322550775 -0.121675834463840 0.134046204138101
-0.254566672831575 -0.990153286484622 0.715584250373994
-1.00306645967615 -1.18367227175616 0.640161424724758
0.768049073661478 -1.36422668270282 -0.366894905422990
5.155484972442808E-002 9.809262173112686E-002 -1.41931105509747
-1.31854271036713 0.303969910221795 -0.386982494273533
-0.612881796947978 -0.259820376842076 -2.866003387984370E-002
0.106624497449157 -1.64272353625220 0.595168003150189
-1.79260640281249 -1.01748850112148 -1.93391621795364
1.80930661955962 0.354015169586223 1.95526116486229
1.648815211882140E-002 -8.880098728905349E-002 -1.66256059718834
-0.871723877987183 9.013432689629486E-002 -1.997520981470438E-002
0.757286876243026 1.87115351039355 2.00765402215681
-2.89827474849285 -1.41708325074992 1.40277973116339
-0.106059590738032 0.248034856912558 -1.78687584407123
0.998755143868099 -2.41727559510375 1.60343222311770
0.643313430728917 1.03549143584739 -2.16194568985883
-1.16864968011362 -1.33748836729197 1.27529660605223
1.23859147263995 -0.525515753401287 -1.03792908733471
0.452705154079326 -1.64676840657786 -0.286064190294928
1.64761272921970 0.222786988318574 -7.554607006663999E-002
0.233242768036215 0.922191867867048 -0.160210043744409
-1.52527246202623 0.327662358994029 2.81980681655193
-0.521458739313905 0.831392558523567 3.110953544921540E-002
0.965070372446157 0.847901685234868 1.75029611257612
-0.446517128132470 0.300286688950332 -1.59990077850200
-1.20797805311884 0.784296293379276 -0.663717167055061
0.511645817497759 -1.45697268918590 -1.07174540649216
1.38094683095617 0.717332610815831 7.994576510684389E-003
0.668474401023764 1.00280789173262 -0.166036687407841
-1.00068242090112 1.11694888187676 -0.135719048111882
2.304789780787074E-002 0.522110059858748 -1.56058701587512
0.332604378217640 7.781938174663715E-003 1.08367754485166
-1.32149131736081 -3.125916694592747E-002 -0.156419138065315
-0.214076952365693 0.256078918379902 -1.52981360356539
0.579537313999206 0.140729046943630 1.20216864078019
1.39189738825560 -0.119182410124928 1.45311053453035
0.487717617109632 -0.515711359318753 0.389101501990290
-0.217415360607240 0.140836617012198 -0.604119189734141
-0.493025267859743 -1.40078145709376 0.259026893207733
0.287811591385041 0.389208181252810 -0.739137105719176
-9.124513103474920E-002 -0.871213841862435 -0.243255340650627
0.296914744603166 -0.929804004828704 0.114953742794476
0.135076915469361 1.06479294615602 -0.586603262224169
-0.133066014559653 0.551847863063810 0.866032009848597
0.360497384523754 0.728557429528825 -1.35425854563796
0.848489011827931 -0.952681648059280 -1.19620751193240
-1.42815958118671 -0.240629289814733 7.805026192321350E-002
1.17586738420369 0.154627099908020 0.611760394310643
1.42163633664069 -0.452075251544282 1.329050603078149E-002
-1.23314605544294 1.21456343215105 0.255917250701341
-0.552188944410022 -0.873123816882556 0.687563087184674
-1.07517637138823 -0.411256788442368 0.255552404279989
0.529110857965703 0.382322147004947 0.345719565890955
-0.237478713364890 -6.215379548896245E-002 -9.529796223732680E-002
-1.45230990235132 0.770779963233491 0.278422408185575
1.028105121414572E-002 -0.880028420935215 -0.665404465665871
2.544350441960749E-002 0.994345171110479 1.03017431098790
-1.50164096002801 -0.135716124430082 -1.48342640807192
-8.174922641564814E-002 -0.298822125428456 -1.49633632276774
0.205487245648018 0.228657916216351 1.11781114057939
0.672936097419322 0.887343582108447 1.05392565626806
0.893428157860405 8.622071314521920E-002 1.10857653682888
0.364666002869881 1.41087244720370 0.565412220426228
-1.80071699292239 -0.253491883199753 0.222201529654230
0.133437210295381 -1.39211620494702 0.409678968369505
0.125895929525846 0.806113215124587 -0.985735398361320
-1.02000796976732 -0.571208211005556 -2.11513926512525
2.12714688561948 1.45861045010678 -6.657658747148260E-002
2.00440830945227 0.514079671777435 0.329586935181458
0.106841150363666 0.653824847691251 -0.677429966637031
-0.874782365464378 0.280098409742662 0.401624491905836
0.998509918136936 -1.11048557003475 3.683317290955794E-002
-1.00592916907057 -2.13444411861472 0.278098422976871
4.391183274112441E-002 1.29117542172725 1.50368598228087
5.592052205890435E-002 -0.893389246332355 -2.05764907515561
0.993860914250201 -0.295080884046819 1.04444115406569
-0.443588838156773 -0.105794496857640 0.372713330820492
-0.430571465243176 1.37793652750478 -1.13393325284228
-0.297288550254922 -9.538415937269253E-002 -0.298174100017497
0.891739254482140 -0.417830586785030 9.971610943368626E-002
0.358030993647128 0.553592514791321 -0.400072560676776
3.493819268338211E-002 -0.882012931713563 -0.151091596650282
-1.72575047880913 1.01130691601086 -0.846527869176990
0.340551923474386 -0.332742134338524 3.111427603503432E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.86626451911600 -25.6429210733325 4.605663903356484E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.634937001286075 3.14334733348758 -18.7586154052562
**************************************************
Configuration num. 404
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.194197739859168
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97301522685363 0.335046407564264 6.187004650063958E-002
0.824951392454741 8.96359259580782 -2.287600503570877E-002
6.314884273156066E-002 6.844324865181109E-002 10.6855227314469
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86974489680318 3.94518194429867 0.252779952580900
1.44994001256371 1.48631242498490 1.53063038873900
3.62684943353988 3.60579175734386 2.91829935362568
1.51992803902634 1.51451686215189 4.14026664944136
3.83540053098266 3.80001629757143 5.58105920991740
1.45777833801582 1.55932388387541 6.89450638437063
3.70412810396838 3.61379542806247 8.28737081725739
1.39775409089021 1.58733400181600 9.51016663150801
4.44613316542392 8.45569740169593 0.110044956898847
1.79520242483327 5.88279159429471 1.53545437030672
3.92807513842510 7.99411828452575 2.80596669014739
1.79793264810754 6.00483635267138 4.12684934457184
4.54888439783399 8.61961388362820 5.49160747051165
1.84633658749451 5.87287560597178 6.63721103912789
3.85607483752858 7.95452913497817 8.14968946678866
1.73323908375943 6.07443158310468 9.60482370237577
8.57410406111404 4.33558778373293 0.266096674831212
5.77282574826448 1.69004261313927 1.47347293267011
8.01030841093809 3.64323583155668 2.81555474815139
5.87097173500621 1.70615504984238 4.36121604910634
8.69092677443162 4.21913466516696 5.48056013372238
5.99251027797428 1.76356755253511 6.89336245534294
8.08488263052872 3.81496988072313 8.15288711277348
5.91561305289209 1.60643820333656 9.55019916825817
8.90102382183230 8.72632531706685 0.198448048043913
6.05570713912283 5.93275818043556 1.23912880233646
8.82485853630411 8.60055789428210 2.96014045630911
6.53742172426495 6.30841972958688 4.08171154377755
9.09725811938532 8.77783629828928 5.58790348225289
6.00148268240978 5.86596611678383 6.64681942158283
8.69324832870509 8.38374122413070 8.23088496188671
6.62355420186765 6.45382575372495 9.28130467397704
0.569608100590583 0.608381007957756 5.61846946650543
2.90017249304345 4.50524245867424 1.59132958079611
4.43827229887953 2.67811939858707 1.42319228345096
2.18822303431329 2.11419618330463 0.147998277569611
0.854086974124055 0.624575599502435 2.88673853845655
2.95775998416951 4.47878535912280 4.20588641566594
4.46521479629701 2.76774556550689 4.36166856703249
2.39014248650075 2.39433930996524 2.86803176890160
0.397142757409103 0.542201353087909 0.194849178291544
2.79766195920942 4.45012664322163 6.79587038556023
4.57651349700095 2.87718605661988 6.93408971875744
2.28848847937489 2.34444946468991 5.59098585328553
0.642525985651754 1.02772172203663 8.15065388241814
2.74853152502332 4.51894822743538 9.71519216641701
4.58014798936828 2.99795877737230 9.53380229877322
2.39108242480337 2.43770356825610 8.29156226759205
0.785023301954590 5.12329499773834 5.42215835289238
2.66994327731934 0.188110896762824 1.50744882764860
5.00711551221299 7.45245224785295 1.35489817660817
2.60000818516784 6.66196958740202 0.211355099352245
0.960148126996756 5.24452238592904 2.87785881026167
3.40260190010727 8.96809390518646 4.19142659367896
5.03542831518432 7.52954743705140 4.21785517203700
2.74831175011382 6.78749626619393 2.80903150025444
0.771862152195459 5.13318079615324 0.330051360368225
2.67017125163982 0.156599676972911 6.84307611437963
4.93428409967199 7.43855564418879 6.84882327705457
2.67635428550876 6.59654128085827 5.43131538961170
0.931519948794950 5.17512307280030 8.19002211760790
3.43897066498934 9.03724080083879 9.43889479851105
5.05698562317500 7.45593835192768 9.52674195208276
2.64525664323200 6.86108814743108 8.21949626975359
5.02335309173112 0.755921476918601 5.60464184354894
7.44721392166458 4.72996730595989 1.46351127929829
9.12613465438179 3.30004578663697 1.64003317766769
6.56230474552440 2.41083427293575 0.185656787059125
5.11821226199445 0.859311175352319 2.87588493395440
7.61506751425778 4.82305432532590 4.09078907817289
9.05551584774967 3.09335216328528 4.20726164841432
6.55789111664279 2.56667598793628 2.89080019502830
4.88201234924120 0.652868599238041 4.363749942079598E-002
7.59384466948841 4.74564638377454 6.73446417317992
9.21472508253323 3.29214299341917 6.89890541755752
6.67134910800874 2.53412463639886 5.53942696210599
5.23765211025068 0.796158869432911 8.21184529953549
7.71362305302412 4.94381283301127 9.43315541207897
9.13805546809043 3.30006279899774 9.73245386654350
6.80285991265904 2.66621216526092 8.24859357580388
5.07940245929274 4.97097524947348 5.66881639330804
7.63416684382503 9.19441146569854 1.26366008051224
9.58759081322643 7.76057722368092 1.54853730433375
6.97200577621716 6.76081080266045 0.212956529695327
5.78366651552878 5.84973559389689 2.79361522888625
7.85815175750158 9.18049488222272 4.43569785450267
0.766580551576444 7.48760439044760 4.09867732809792
7.80732958147849 7.26824131619324 3.13127188062531
5.13089876934749 5.02737780670437 0.251390560015119
7.25117456801073 0.482912416534264 6.83664982356056
9.40335408778928 7.52061058539956 6.64529692065339
6.84804986380620 6.78160340939688 5.59895726760376
5.77613609925207 5.52977209309593 8.18279071323973
7.31832439766707 0.519815884389515 9.49302414176589
9.42302624640975 7.55080454751011 9.67874778153081
7.32784224050693 7.42863352543540 8.24181322423519
8.16940546608292 6.76047029536528 2.32985938392917
1.38003209642248 4.34106484099951 8.47795776014356
7.98684188588873 1.05027700966626 2.68778886538174
0.946139603239456 8.48678143694172 8.08458249695021
4.81696994134743 4.38407654735515 2.87912305465186
4.19967862298626 4.99401256215935 8.34063314091689
6.43439463953048 8.89875142564149 2.73078465010521
6.42685143003829 8.80825802642494 7.97204943181039
==================================================
Total energy (eV)
--------------------------------------------------
-739.971444472027
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.199152386704112 -1.29171744461780 -0.966927311249693
7.822073108239086E-002 -0.563712474839435 -0.465566219692925
1.17906382022001 -0.331324048215898 -0.271883450184501
5.801862536372075E-002 -1.870582262313408E-002 1.61215008050115
7.598922256915683E-002 0.147215701819617 -0.195703551417923
1.22428260074923 0.967815347926111 -1.41882918386928
-1.05054144444587 1.74388398011093 -0.689623383106531
0.195571937639062 -2.452579163086977E-002 0.964219657629875
0.163744938364611 1.26418864576954 -1.16652381085249
0.265041027785693 1.03826302318824 -0.142722531644728
4.099604410456215E-002 -0.165601306767078 -0.175124935702612
0.192947307985507 -0.646281010780531 -0.263250168157886
1.092750144429522E-002 -1.02155034865404 1.03061026802254
-1.45249339252398 0.453054991185310 2.11023120581657
1.42922431752470 0.727108245341616 0.254228832042528
1.82405010854999 -0.159313743380567 0.827710274634478
-0.282919056052279 -1.52144384639205 -1.55972486675509
1.21546763529823 -0.432009960709740 -1.73820497105222
-1.72533485729676 0.451195677906722 1.81863751530228
-0.229332710314122 -0.224998082055002 -1.34586824155995
-1.78963416839181 -0.162325168531387 0.166402104061971
0.317768148686503 0.694315031843289 -0.832687628317051
-0.581368604605532 -0.307801010802569 0.719301030854911
0.718293239062178 2.40743143122161 3.15142743583719
0.566971141610990 0.420121050469390 0.731451282979893
-1.45662129029513 -0.716293307408593 -0.855456501274711
0.808572539783784 1.66635526038494 -0.631287034720472
1.26411388663966 0.955823704048000 0.814802054589356
3.975437781977148E-002 -4.322903318639479E-002 -0.304174497259472
-0.161551125294465 -0.195035831632254 -7.932123263647434E-002
-1.36171401376285 -0.700959096680963 -1.34719648873497
-1.75242867141618 -1.81041016686288 1.76538713853510
9.219094096385563E-002 1.23167668248389 -1.03939008756151
0.299351186576492 -0.260609924286635 -1.24509946148801
-2.03528675942294 2.04588446887798 0.138213042215381
-0.464505064096669 0.396277285998465 0.861433921855773
0.654522169148534 1.90673060405069 -0.566843792490152
-0.937529497077833 0.980575346779303 0.995246910255730
0.193601894709518 -0.673408378370634 -0.629945500624694
-1.10415907144398 -1.11277852445897 0.191047904370987
0.429764100305490 1.14147464771975 -0.156301895863968
-0.385149677635584 0.200650568339959 -0.625788554756729
-0.223463652626891 -0.298199279405853 0.174772360693253
-0.980669295771696 -1.63335548295008 -1.54686451012462
-0.192533953158127 1.16688574889013 2.07355147139693
4.314130753163178E-002 7.995427855281656E-002 0.747733972771409
0.851844803261321 -1.41621764560138 1.60586358660549
0.330755070069491 0.193139634729088 -0.888087431359361
0.865502889571985 0.272694272005950 -0.519208137218874
1.44032131705217 -1.98757487106962 4.058272132112793E-002
-1.23021911225886 0.355715823587785 2.06764807176004
-0.667238439596922 -0.389349034444512 -0.238274247559869
0.125933382245414 0.827564400515920 -0.485251557169871
1.27025317545839 1.67056344190552 0.833573325777407
0.890510686921177 -0.113291369319204 -1.62521800467577
1.03649464857553 8.194209353653895E-002 -9.900141990063370E-002
-0.323367498793465 0.491714374631474 -0.916181438534914
6.349563719155833E-002 0.200675501881044 0.572999216065240
-0.334944811135849 0.194231127692754 -0.135309996951684
9.461450918679165E-002 0.555361215701469 0.214098748073216
0.674244858550574 0.872701295289710 0.127781063308970
0.122680963757433 0.135215675783898 0.559002260605285
-0.397119417089082 9.159063896667424E-002 -1.50772414444164
-1.08675449517931 -1.65820044534848 -0.868719044582982
-1.20969612619196 -0.657927751480110 0.260539701355064
-0.521332308700196 2.299970103906634E-002 0.498897934388344
0.693980371128613 -1.90354906038674 -0.600220901246821
5.164232392496869E-002 -0.106394539722813 -0.521816559598812
0.348947808536316 -3.48730927108730 0.670261899208040
-0.245502996529431 -0.120579717306074 0.351577914318026
0.213141777658508 -0.205616003909988 2.824868744587469E-002
2.53468340280317 1.27253652457275 -6.557704896816711E-002
-0.841909134245844 -7.761850968199013E-002 -0.131148535464980
-0.902236788904266 0.280687883726344 0.483526911966800
2.384812765825105E-002 -0.352932261385533 -6.744579623031925E-002
0.219177832703883 -0.140538950032852 0.690998443724893
-0.159413365687919 -0.409483503941878 -1.74086520914239
-0.443572299639468 1.02610391857569 0.839936264430821
-0.139387807178558 -0.565343930351623 -1.66848817987359
-2.897735396168408E-002 -0.519316977703363 -0.729537618618238
0.122829636860746 0.266538278255860 -0.916913588452791
0.939437486230132 -1.22085964426686 -0.124288965312476
-1.29100125766240 0.599207812546491 0.286048211492499
1.22483518560818 0.369772428420085 -1.98454899321897
-0.232081932621660 -0.499581359290705 -9.590445108140683E-002
0.875448910160485 0.767920048908889 -0.129760881272623
0.843037764824402 0.928655125083488 2.00420266741152
-3.10037127282625 -2.55265809651824 -1.60012364432810
-0.273243385143442 -3.988926212284174E-002 0.270649247020643
-0.282685763098743 -0.148926206174350 1.46194498339646
0.387674105493480 -1.37079727955067 0.166059061087756
1.27437179186347 0.138372935585391 -0.774489225081045
1.81079606024464 0.817881758611778 1.00460685576116
-0.462460137785146 -0.535461347666195 0.861455520206348
-0.704635735704957 -0.132093165719095 1.74572496854468
0.667838496805238 1.14637769769734 -0.888383736403959
-0.458249702948945 -0.169550714526317 0.929946351381676
4.488294537086684E-002 -0.551121039618635 -0.572704707006572
-0.117610499163027 -0.466180005200957 0.175601558704303
2.19032409054423 0.179412519649794 -0.266306024470291
-0.210370710752586 -0.452925463035322 -0.172432673154549
-0.401701062857748 -1.43662648733277 -0.456467884601660
-1.16724062179970 1.73520526430025 0.311947907924763
-0.406614687044440 0.399722840524735 0.852635734011559
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.11740165647241 -39.1080491259282 -11.5028635093624
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.2398620793062 -7.31192241920057 -9.25071629189303
**************************************************
Configuration num. 405
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.195503827279341
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97518826895882 0.328023696894661 6.949358798538922E-002
0.824310868197601 8.95641069656213 -1.901352672151285E-002
6.314166684046861E-002 6.843547113322176E-002 10.6843084867503
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88332927562028 3.97250923500841 0.296381364351307
1.49598200655617 1.51726455225417 1.53888159321282
3.60131813743542 3.60110886370445 2.90224655285503
1.50609041880583 1.55185827379440 4.13265909848026
3.85804631853433 3.80053910122688 5.59615434746423
1.44089243636383 1.55758491080243 6.89208042032245
3.75074381237874 3.64225648737361 8.26315444640515
1.38597207497905 1.59548366536239 9.52507971879367
4.47288876019937 8.46302293097274 9.333017049035067E-002
1.76031623643644 5.90317778918203 1.49201797570501
3.94302536496994 8.00344228992004 2.82010026432827
1.80573307783011 6.02687384167202 4.13003233198622
4.55201547539211 8.64502790248258 5.47474938045684
1.84356149039450 5.88672951768950 6.70707872940653
3.87608577293753 7.95195291922618 8.14518671807424
1.71785657757747 6.05646189029619 9.61904070684242
8.53149700857040 4.30138308715762 0.243238311131934
5.75901838783326 1.72532401681808 1.45321646621759
7.99322512044276 3.62648571823814 2.84937454345193
5.86914924792449 1.66494437742759 4.36715227956211
8.67868294931185 4.20181367330354 5.48561329470097
6.00575448946831 1.73848839169426 6.88649836194604
8.13321632435376 3.78335894401626 8.21904050152970
5.91762022165730 1.67251831970404 9.58993303810394
8.89312191222763 8.71845591863053 0.215930630599707
6.07531319043131 5.91631159110343 1.26253022734741
8.83449834778991 8.54444429720709 2.99983631599482
6.56016485448425 6.30225529989916 4.09441465599284
9.12220635935501 8.76828296290980 5.58759468404862
6.04249062628409 5.86607495323620 6.66044780470645
8.72857289492922 8.37134100578577 8.21591099202193
6.54028269584698 6.43561020247546 9.30595844346496
0.500153613273586 0.659383470880387 5.62429084672444
2.93627058240535 4.52012597651225 1.51070702335606
4.33818583779638 2.65125616635910 1.43824601369924
2.15202634362343 2.13100872887449 0.164548441581760
0.864288655894810 0.705339912663899 2.94420295299688
2.95990603956423 4.44970792348515 4.26020365334108
4.45491433195630 2.75467118878699 4.34576961181397
2.38613520636101 2.35982212517129 2.84972313950535
0.392183070880491 0.554755428503075 0.214618519277119
2.80718517873940 4.42449619129256 6.82327078487883
4.53264424106049 2.87640012811757 6.94532895018678
2.24461033340981 2.29309637526716 5.57394584719751
0.690269708097386 1.08468302135388 8.18727272306684
2.75957283989422 4.57288542953334 9.74429770400412
4.67505179580925 2.96031172621990 9.53724998408624
2.41886952354674 2.43090030231461 8.24585987442834
0.773577483588946 5.11299772057506 5.32556180226939
2.69145446733948 0.126315150835651 1.49916571182913
4.93454468004477 7.43524024733308 1.37471497134045
2.57060466064917 6.67956621709871 0.257928040815434
0.963463671194148 5.25782559605742 2.88414568951141
3.39060202399591 8.98307979215630 4.17452228040593
5.08597240901856 7.48854688204864 4.24340304420128
2.77261487790661 6.73421589742285 2.80980971486435
0.741571972251641 5.15078710965051 0.343150405029737
2.63985323947663 0.205302935426340 6.83067238963952
4.89552513652726 7.43341130918352 6.85670130248679
2.71148052625509 6.61702697986770 5.42819829961794
0.904427336007100 5.24943256306444 8.16214692779607
3.46748249086263 8.95898915187117 9.40605341024243
5.04108252477583 7.47417319938275 9.49147129902760
2.58564487875454 6.83341824065948 8.19161934336987
5.01732051896135 0.779608400085511 5.58421444885169
7.41703362301409 4.74781325066140 1.46031707580120
9.16986673366058 3.24718503561675 1.67844339744588
6.58158447547243 2.43160327473342 0.194541140951765
5.06761796635422 0.863336981467766 2.84620159950096
7.60869333461952 4.79455396712815 4.05833612617814
9.06685522233601 3.01926575991665 4.24860542692704
6.60196685495163 2.63380179256478 2.89954886570222
4.96621464865843 0.623121271871898 10.7166780376144
7.60466458054174 4.76752497433767 6.68092864218416
9.18591889315461 3.30945709187882 6.84224376022573
6.66786098661394 2.48472006200878 5.56662140601786
5.28585905465574 0.770512335611020 8.19244729564246
7.69860539473811 4.96541937903221 9.40800007389331
9.10515723526593 3.31017854863200 9.68631496073466
6.75415369533274 2.63465560243399 8.28249653303427
5.07809636861762 4.94373998359685 5.63780133861048
7.68093043290844 9.17363851928152 1.22573003203068
9.59777251979914 7.80058666147073 1.59287490167279
6.96062646148119 6.75070133325753 0.235947858126463
5.76163206316031 5.78070842100607 2.79925665639230
7.92029997573641 9.19202365820216 4.43232796617344
0.776652404044096 7.49051708738063 4.12054934164420
7.77674914792714 7.18986341136500 3.16402486669612
5.15902741223596 5.00814284975199 0.246186736354564
7.29299295448544 0.474380256606004 6.87603549408246
9.42607773973702 7.46872641611255 6.68595629093048
6.91711300344646 6.72408522717869 5.62662864341095
5.84048526394690 5.58222260037174 8.17245744463029
7.34627549312936 0.584944734549357 9.50506575188788
9.43298340382139 7.52401055499350 9.69812250167455
7.40008118504769 7.47306972390041 8.26695408292603
7.82535019722332 6.81648121566348 2.24732335595286
1.25024956588299 4.33793955452725 8.37104274831075
7.91285480404297 0.915194731441613 2.61095929774134
0.996820921818263 8.42417960083221 8.19643153470815
4.80525419923881 4.34254132448308 2.79175206224512
4.17746229921724 4.94517931305360 8.33238905947264
6.20266824027972 8.84429547651813 2.79708631695918
6.39718015028784 8.76197403101652 8.16115039983144
==================================================
Total energy (eV)
--------------------------------------------------
-739.463862481916
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.227424893678137 -1.57037707028077 -2.77650229228464
-1.20434337648874 -1.90932186475988 0.841389856557668
0.767451387695225 9.282764849341875E-003 0.817957407400738
0.247218110440744 0.613722404430480 3.15386763767244
-0.458043796311083 -6.021537403462052E-002 -0.850900362773633
1.70147108688098 1.13464488794451 -2.29970820081734
-2.23168144883646 -1.14172982186623 0.493022809342419
1.20772753151364 -9.293974431408844E-002 1.53261824818734
-1.08255035146679 4.502285669146833E-002 -0.342603795240867
0.208639586387552 0.852567104047746 2.28411475984820
-1.08398068601266 -1.50519782923355 -0.707179800498620
0.388683747231745 -1.47451237574487 -8.826285693290187E-002
-0.995052600433987 -1.55870785371309 1.57547367172736
-0.539529794790837 0.986377930023463 -0.503787482961397
-0.180064348078076 -0.204629649055705 -0.734313542930558
2.09603970769269 0.372958105653001 1.01769498897617
0.289371273934480 -6.151413538942613E-002 0.103201471677874
1.35221514703169 -1.40115729298922 -0.479604904197929
0.127902262438185 0.457536219632410 0.896156004147469
-3.319788957526319E-002 1.01125793589762 -1.64084944745468
-1.19119316703069 0.510188603047179 -1.07328945827621
0.132539515831951 -1.162272562582056E-003 0.767426943962622
-2.20759917731894 -0.281391181483365 -1.47400249342644
0.702388215572782 0.240639724510207 0.485799996139141
1.35828320760171 0.510382825657916 -0.295417518785238
-2.58216145831856 -0.944623433838489 -0.877972931998021
0.783998499922878 0.852465293080868 -1.28210347463887
4.305286796786392E-002 -0.173667307722832 0.232871437946899
0.102717657610468 -0.386009113520903 1.06098864924719
-0.790655704916105 -1.36197828488016 -2.16485285854888
-1.09144271661374 0.603491927130697 -0.575259375834194
1.53336128601080 1.38433455316349 1.46625054444009
0.741865871799145 0.512752797853121 -0.665572221970966
-1.30326859169485 0.121438812176407 1.31609790673797
0.104384104598324 0.995345588603124 -0.795005742981941
0.356012809953578 0.624884204318098 -0.472711849202208
-0.955824993219722 -3.435804183200009E-002 -2.94587628587843
-0.781958317726043 0.771309107331934 -0.535128216711340
0.690918044573876 -0.847167542960269 -0.467542805517751
-6.554139167916982E-002 0.385890525550713 0.254381659043318
0.979105441501655 1.39126593266783 -0.641418012279302
-0.909390634383431 0.937763097968485 -0.724533883206554
1.10783172715604 -0.963448854231701 -0.438853645881833
-0.237358054549156 -0.799327406873397 -1.66013737488633
-2.44534370036069 -0.390572422290312 1.02199051388669
0.514977240771847 -0.842509970403968 -1.730101098213452E-002
-1.40806414570129 7.842336992012705E-002 0.925739643411413
0.366643152450166 0.795641428655957 0.602547870811765
1.31855818735944 0.609438451198036 1.04010570236687
-6.642016434661169E-002 0.264687940914877 4.410795959343328E-002
0.497540145777604 -0.692483345303045 1.59896638616821
-0.432694734157913 -0.230815011427829 -1.73542291476054
0.583375181840321 0.692438217817579 -1.25095662895838
2.50222320156058 0.602841871199145 1.20161288905535
0.168405483786790 1.08616370942831 -1.66460964591011
1.32836102458858 1.01823383110201 0.245124428501925
-1.27299905691444 -0.839029552354454 -1.56179368970060
0.861225453113309 -0.943493549764148 0.489128639363769
0.361824190332841 0.270171590705579 -0.721802781435276
-1.00612719102695 -0.291713697925104 1.22993792829275
0.541932455930717 -0.997618167595557 0.512362351216008
-0.952698834068323 2.05803345790651 1.76355131730112
0.774974481433965 -1.35061110157881 -1.07103067933199
0.858251857362406 -0.569269223059572 -0.640317280887544
-1.11059889676971 -1.40323574779390 0.524857453443437
0.948232766749830 -1.24871687525003 0.258035618270470
-1.20490995926607 -0.209866984300609 -1.09267613010289
-0.171196430127359 0.393477959416494 0.477291686620002
0.843755895372320 -2.40571347014600 1.18232653816659
-1.755840399774611E-002 -0.220990996576535 1.01946918126843
-0.857777752365487 1.31508324300624 -0.307257433710701
0.564244911571644 -0.917611311515545 -0.343518120015072
0.257076466307049 2.14211980375671 -8.921305607384880E-002
-1.47941846429680 -0.347022013560900 2.18317453492020
0.679373072618242 -1.35321634812947 2.17888092457293
0.306648451444040 0.393693462113022 -9.055658814876114E-002
-1.09860861812282 1.01966938225951 -0.329830105484532
-0.117790485220082 0.433137849834453 1.54415070187594
0.355784623864275 -0.728818639855288 -1.11100755602561
1.47860421888132 0.912446125226770 -1.43171664640591
1.60247197885883 1.66472159738347 0.445102082844865
-1.35956109052721 -0.274266603587910 0.481499949897967
-1.05772227984424 -0.360465471142293 8.782391263867892E-002
0.988600688648071 0.753971192850225 -2.32696011570426
0.320288870317097 0.463280495016690 1.19799296894392
-0.329916311367429 0.549909654276588 0.127955579109925
0.639639825782821 0.747027506121056 1.93233974697925
-2.40400606983972 -0.707631981761615 -1.38189332009442
0.133934045460854 0.359501094606373 5.845257328283451E-002
-4.458970912474898E-002 -0.349014150078226 0.428230749484322
0.174127450752851 -1.050810195883878E-002 -0.500530902513145
0.869938639220291 1.26396001275987 -1.70276862525563
-0.328567671646448 -0.843940424035390 0.662104021552060
4.578570556604006E-003 -1.28164463092777 0.570242966351661
-1.08422315209019 0.238756216968601 2.16838732765827
-2.79977953691520 -1.81557309571583 0.909073765889684
0.450359979007555 -0.210003903516793 0.408058621662922
0.313903006544289 2.423838644897120E-003 -0.481996949302939
0.551445779610743 0.762529952405319 0.377677094062648
2.63011670016838 0.866562951881718 -0.569956646060020
-0.247502209060606 -0.369831961817398 0.113486417879363
0.888861178818786 0.587753889029997 -0.168119936427550
-0.148029400415562 1.48108263165760 -0.184458329892347
0.430921185653116 -0.190499866978801 -4.657149887419901E-004
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.91798144037270 -22.4947426242652 4.53523121544394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.8960758272204 -1.03575111305829 -9.97236619308349
**************************************************
Configuration num. 406
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.197189206754950
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97563923840797 0.322767521361400 8.011822068556773E-002
0.823445253186018 8.94682038314006 -1.579070954645571E-002
6.313093909374258E-002 6.842384397102946E-002 10.6824932265406
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87857114498652 3.95462786058253 0.296245938362584
1.53244595891520 1.51062037377658 1.56147923286238
3.58021072482789 3.61964281730701 2.91163959707004
1.48333571683645 1.62220542712611 4.20845313536159
3.84891200778958 3.82669185651585 5.60525396511037
1.46256196701829 1.55056337494825 6.85202375461929
3.76532866985138 3.61755992205663 8.24830412460267
1.41748663362192 1.59181776694566 9.57308095377660
4.46378691668661 8.48691600769911 0.123904201008658
1.75359083661770 5.91664130678872 1.49746479612273
3.95795170648368 7.97433424737494 2.81583593123069
1.82250217153940 5.98459177849432 4.11859162230530
4.55540124672453 8.60982425261805 5.49688796086017
1.81032071434787 5.92334432379159 6.79476241709751
3.88883034846564 7.93796298740271 8.10170463243771
1.72270628005922 6.05608151819132 9.64745222240699
8.47308644779944 4.27551093895621 0.244599350398745
5.77829243697311 1.73979131121310 1.43798327143354
7.97535329484082 3.62163393409861 2.87029467145851
5.87019323044680 1.63804414478972 4.32968470246808
8.61151680934063 4.23300311907114 5.46731052710465
6.02222713117977 1.72892563668188 6.87499253055386
8.09625777761308 3.76982796926746 8.28279460419518
5.93586435846988 1.73833956227798 9.62888717204304
8.94437141630939 8.73715461506608 0.252507966425749
6.04857114974239 5.89068960552524 1.27327108231111
8.84897181717726 8.50368114824131 3.02734729481153
6.58576886248934 6.30044563815200 4.10781293701250
9.13032680587795 8.74988252730526 5.62830739345582
6.05148225523019 5.82065490731959 6.61265058097962
8.77242630603078 8.37250757815429 8.21838007749467
6.49283585135802 6.43497805058722 9.35276531742747
0.510141383007564 0.728180697176774 5.57742026523422
2.91705269865022 4.56865181808027 1.46376837445002
4.25456912158438 2.63537350468182 1.37635172892656
2.16072432540915 2.19700166289941 0.188361773521100
0.824385867041222 0.784476067308417 2.89578108042752
2.95035210555929 4.45200316615029 4.28946438082459
4.46344887727035 2.74820750719623 4.28102261498871
2.35689641816987 2.41705122038855 2.84541661356754
0.427696596990340 0.615778611832442 0.153721545918694
2.79936848699838 4.42804505678650 6.82020439543563
4.51833668107226 2.80824989691958 6.90712141081234
2.18369253145341 2.26761302754478 5.51573335257255
0.645174257262214 1.18014256334187 8.26474733165927
2.74517150014483 4.56093264534732 9.73958971820433
4.71874989560863 2.91591536025917 9.54377722582631
2.48007101057993 2.44608341123783 8.19162343245929
0.774125301027303 5.19050663720791 5.29010266482646
3.55499840853781 9.02624567223714 1.52455341999337
4.89434567342330 7.39355353247558 1.42321782721265
2.51818645701221 6.68957492968463 0.240247756375462
1.00564384957706 5.27528761689588 2.85532537234268
3.48652327413552 9.00817101795372 4.17527690582829
5.08999856069145 7.52638609422209 4.21220210208140
2.83267985665405 6.71093552250043 2.81323726924104
0.650633405120378 5.13073866429852 0.311829256215322
2.69983512755348 0.203811674007288 6.81723821198031
4.91377183526632 7.43375022322187 6.79304501243637
2.67639514978854 6.61749202710535 5.46604814353523
0.925081751569786 5.26376962520466 8.15325224557961
3.44977246949595 8.95120510980136 9.48826537319405
5.04644905437280 7.45640514842359 9.45749853352776
2.60978243249550 6.78570613712907 8.17135555787243
5.01632418366172 0.731068537701946 5.58948966588023
7.37072836918518 4.69648927962654 1.44135775168601
9.15651178302528 3.19736960425514 1.72967228479559
6.58760163328736 2.50196819199353 0.236589205661019
4.98057537042442 0.819508481117331 2.85864380786040
7.63538934495220 4.76537750615068 4.08228598506766
9.05658273989555 2.98601388070879 4.26431934052047
6.66413379548972 2.61106254372162 2.90108743991472
4.95471241868030 0.533204153919562 5.680175738636076E-002
7.52611615095870 4.72909056496788 6.71932239734237
9.18958625344808 3.25027798993892 6.85483205421874
6.61230022646989 2.48797102574879 5.57488775220964
5.27318012830116 0.790777166915478 8.21563462441828
7.70375691209830 4.95483123755480 9.41727172264623
9.08219686241106 3.29155887420809 9.63235348069452
6.80044473322535 2.65041605251140 8.22715442180245
5.11229674200136 4.96296162216229 5.64322296751293
7.69605064104146 9.17410397955821 1.25540583477731
9.56979896557000 7.80880591165150 1.65393600399100
6.99014832323679 6.75188068508941 0.177522505616727
5.71971034301367 5.77547787362049 2.84988697199958
7.95316367087018 9.21468079190823 4.47959257916313
0.777303650418415 7.50384184431624 4.22855730009233
7.71432259949278 7.10400221925214 3.15523028211083
5.17777634699936 4.97135140577039 0.249948484577250
7.29924702190762 0.453445028824416 6.93111241799395
9.41147291667889 7.43052644929840 6.76725491734479
6.99792699990446 6.74105477025002 5.62688584121839
5.91588373631545 5.57657183777908 8.16495897664949
7.35780506713985 0.579520965518593 9.54176685691163
9.40922484838571 7.49056766943811 9.74959339229452
7.35066595031218 7.47145854998739 8.31550444142185
7.72988145635414 6.91365669157102 2.24609561081629
1.42815028474247 4.44174579376392 8.13804266179172
8.09162812779278 0.917192907163043 2.75394710374218
1.12134730924621 8.37246040969312 8.09978650309015
4.83548312113184 4.23660136572555 2.72050741915475
4.32480917282121 4.86361063122104 8.32571742057316
6.29693296545488 8.84772014556591 2.66504544789120
6.57688508457454 8.83905637368249 8.21673170687305
==================================================
Total energy (eV)
--------------------------------------------------
-739.936701287403
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.280349592649438 -1.38834950922848 -2.84955165286980
-1.20659618132052 -0.662402419393680 0.789017001499186
0.608843020315361 -0.655617926104244 0.105565547226289
-1.00107175998079 -2.31116396095986 -2.07175635335998
0.720664945130807 -0.820206659627003 -0.972534127023208
-0.432306983202664 1.06234776108728 1.54110781065684
-1.86874717344834 -1.78864255079137 0.383168827319581
0.839326882301957 0.466539630447778 0.420385536320963
4.920428538394240E-002 -0.909582092033760 -0.823727356443484
8.331545757721869E-003 0.102008651920026 1.01095207496887
-0.168393569813361 -0.895195118153383 1.31215659665131
0.833659295092939 -0.257940558599458 1.79825399918339
-0.256265478071241 -1.46106515131813 -0.124149853810944
0.186038433163990 1.51412765279340 -3.23558331407548
0.360168517392820 0.302500140232555 0.712380819255918
0.958335695859923 -0.615666335080874 0.391573341771693
1.20085554282355 -0.773674085582355 -0.939828623086791
-0.341404922573979 -1.60729662037307 0.877158927956028
1.68359934517092 -0.141346082297672 2.455218102517518E-002
-0.598664850191491 0.660851466879030 -0.109335675984702
0.933195177948328 -0.145258702535554 1.03617085644263
-0.918094264357534 -0.507874476626189 1.51420366038173
-0.536279361849715 -0.667044899622579 -3.04026445976502
1.04490890995228 -1.27536288437893 -1.37021164543576
0.608912304315241 0.474237430735356 -1.16709681506856
-1.41555819290308 0.191937261891395 -0.626866911913734
0.139166065891736 0.923586580942933 0.519762368696697
-1.48196318755465 -9.411828193793298E-003 0.450115251715454
0.254180125136995 0.185505193179195 1.21426325733901
1.04653698823740 0.488013264005313 0.607753295936964
-1.46037636347536 -0.345540507617064 0.900373636304822
2.04974746642133 1.51933938278155 -0.701353189989316
-0.111887490175934 -1.43763611951540 0.318552112268562
-0.823349172622542 -0.162301027613661 2.11974247704585
1.72171754904020 0.265817547700894 -9.916943799466242E-002
0.225984409573143 -2.749895546336364E-002 -0.360636547113089
1.59553609395063 -0.176353833374987 -0.191977872713198
-0.406700661597370 0.847035293328583 -1.17337647099696
0.239894930852454 -0.248906530024891 0.681409705124519
0.178838590085840 0.265371093439308 0.705295210199439
0.489920850654497 0.203451329592736 0.816098087653414
-0.547146756152424 0.984382207269410 -0.370247929930097
0.684760363584571 0.326126605016144 -0.438897285635035
2.14323011838359 1.09518241226757 0.441564157584944
-0.493505484372621 -1.21032625174396 -2.55440862309442
1.21270972527733 -0.654241910434717 -0.389191322263815
-2.39714179012570 1.12715243900819 0.434005063876001
-0.384158487966084 -0.204335018299781 1.28312332764860
-0.502347133318093 -1.70393021116510 1.62994983653106
-1.37811279062694 2.13185491876842 -0.855897815048183
1.64065115479205 -1.01007699037668 -0.347085797334277
-3.646913774771704E-002 9.674144461184205E-002 -0.983966496373527
-0.339156366163871 0.330419423551777 -0.688000852099566
0.119355707666865 1.19120984024252 0.548042088517467
1.07069165054337 -0.298360749529228 -1.00927348683579
-2.036985691692221E-002 0.722677444389515 0.497246107835291
0.649161416695573 0.236207223868565 -0.317511850351503
-0.762818031317220 -0.190344788412022 1.34043264765616
0.151928596017205 -0.479931422501907 0.196161388825009
-0.580994409215998 -0.251388006937545 1.01403359904279
-0.284680719805545 -0.372518978459423 0.523141319748221
-0.613626065353090 1.35713187479246 -8.717658773761494E-002
-0.430961189338095 -0.508769365741317 -0.108158371879563
1.37142831587862 0.307359446380329 3.832423369214859E-002
-0.226370057766523 -0.352401145593149 0.172520767908439
0.586249055934006 -0.576553952242341 1.30131093335008
-1.69515529688920 0.796419600414277 -1.85409570679806
0.264450983636700 3.949384936990012E-003 -0.156580952758506
3.12634639169611 -1.87815640103218 -0.285726780961169
-0.777621710100015 0.385238682682352 0.589311840621718
-1.66421147925985 2.66034451452384 -7.082170927201357E-002
-1.23479960520790 -1.86037165498634 -0.317732132605191
-0.212894340424137 2.12104120584358 0.115991070609167
0.329939200328330 -0.590522931680567 0.585699832307739
-0.594764071564807 1.12708429724459 0.995166311594919
0.959911918150683 0.434527561148745 -1.27183090054873
-9.841244040156481E-002 1.07338494694667 -0.214383446352960
-0.658123407221587 0.682309589466885 1.95516201339814
0.592665419315118 -7.539056868207257E-002 1.31787868528182
0.261615555481106 5.806183260894109E-002 -6.740958896415483E-002
-0.243229131890514 5.334223556173449E-002 -0.797316321601904
-0.816278278686161 0.260420762957499 1.18825421874152
1.928250989163725E-002 -0.943406958493112 -0.761488037976884
-0.703901154878201 -0.250745156687451 1.40988918815789
0.844694207039506 -0.237035996396432 -5.726226798383822E-002
-0.945500273571725 0.147266730648715 -0.459502806304228
0.185816092459302 0.119961789975498 -0.772146136167292
0.280455161670574 2.36118266733096 1.24173757819853
-0.275955887808497 0.453057446496763 -0.331492990124439
0.450711804479905 -5.230661548029695E-002 -0.459729824910334
-0.200912732960501 0.583680997626909 -1.26153391636557
-0.133445544466533 0.257454912279757 -1.41648915563631
-1.45780194139036 -0.747018935447353 -0.520705559385233
0.175392785879122 -0.674691854080206 0.511506393690407
-0.546336399669739 1.24972865398880 1.17085455551043
-0.310930003542546 7.353165479269148E-002 0.418243386223282
0.190186236819105 -1.16861916396713 -2.73766311838156
0.209898038726269 -1.85160419188455 0.400869661832107
-0.693705349222065 0.273812873252233 -0.302294515477523
1.02563748884679 0.721755746447354 0.124501721719299
-0.173566802811074 0.222998569996003 8.346270968344713E-002
0.521067862570466 0.696860180389731 -0.101412475354919
-1.01531394898524 1.90978874664766 0.394847936757968
-0.296422705962416 -0.686152912197630 8.426036508336744E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.55359186615207 -10.2289839695672 5.17536752330709
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.2713625990206 8.12902154218585 -5.31011068392677
**************************************************
Configuration num. 407
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.203634416978679
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97811103280961 0.325796047074209 9.909009872946775E-002
0.821475555438941 8.92493341159071 -7.344468269764891E-003
6.314716065917847E-002 6.844142555429318E-002 10.6852381051275
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83573446737992 3.86234012743608 0.207495765091221
1.51867499719370 1.57055234745258 1.61476047248898
3.58504487574109 3.65533106314394 2.86194265194341
1.34865365987236 1.58462645718470 4.17492430997528
3.87889585785385 3.80156694805244 5.57389757147313
1.52619830422250 1.54048995667340 6.86281609475477
3.69558488430232 3.53815648252792 8.20494095792919
1.48864194131912 1.60373141341230 9.60639330916481
4.48847196124033 8.44567438958169 0.142449254115413
1.77078534074878 5.94468704273439 1.48593021969933
3.94120539663014 7.92603918030498 2.89331492534000
1.85683627415521 5.90099403824560 4.21145763408992
4.57300589556416 8.53792270642773 5.51403990154967
1.79316891031943 6.03290645734230 6.76155714109692
3.91481609548081 7.97184378603626 8.10394888981435
1.75440864932374 6.02828268319104 9.64780573328943
8.45873968231841 4.30781647793409 0.229497800020307
5.80533538777134 1.70440426390495 1.49809019480549
7.94234067926543 3.65065170854303 2.91653287782247
5.85369901946314 1.69368773162447 4.34023098258628
8.61140326183610 4.24562298970735 5.50489844094116
5.98099701319336 1.75315868575621 6.89529543963829
8.03724035494060 3.71301593429352 8.22116260727871
5.96257336869438 1.78472182379782 9.65422518814615
9.03940387283612 8.77366005651137 0.214144395549930
5.94172825007375 5.86050696282407 1.29668752811186
8.82079896672153 8.44908029255790 3.07408149977574
6.56618385367365 6.34173677571595 4.07133030429080
9.11668808618193 8.76717873793447 5.70600516327472
6.09167895605552 5.80588940468330 6.59747953818735
8.71741437972527 8.42270796528270 8.35339226981977
6.58652773847554 6.44229818041811 9.33837592499847
0.537879953921418 0.725467311322506 5.56866069302308
2.94543632728710 4.62500047020799 1.55591175890272
4.26106310183455 2.67517542416069 1.33946424674421
2.19608614183022 2.24849012754184 0.250645480678264
0.944422881455690 0.778799783869374 2.89729522214100
2.98513318412766 4.52798439523962 4.21765239515974
4.49505577866365 2.79197140544417 4.20233250026324
2.31808118155739 2.55702313847661 2.87856462343430
0.487079752784772 0.764952880960272 0.217442481181770
2.78834371890539 4.55637222939104 6.76562510050526
4.53061381676554 2.77962215911239 6.86800157351017
2.28514910094504 2.34608432331944 5.53184967658940
0.640410907306760 1.20103119970862 8.17595515236264
2.85292747369815 4.53980950402521 9.65032197513905
4.59551842320375 2.92802106827677 9.52967844620200
2.43447963015755 2.40321162111761 8.24763064034556
0.771615348789771 5.09085095005646 5.40597159526064
2.73803375244287 0.137982490835284 1.54346324356615
4.89318969017496 7.31492985451150 1.43182427674530
2.51358161088021 6.70114005611204 0.184712925020426
0.945111994575440 5.29793803964566 2.80593429738137
2.68814484313460 0.187214889148163 4.27207948820158
5.15928708851887 7.60423517272910 4.07886102199208
2.82367431772009 6.69140475220692 2.93584150349551
0.700300464022894 5.15766145058107 0.271552690906943
2.70222128820100 0.227970521164891 6.91144368546018
4.96152285587503 7.41087298597343 6.72960104429423
2.58350509193585 6.70194089735134 5.53311529679285
1.05088661022750 5.20633728788450 8.23506442592874
2.58488552181081 0.154415724026575 9.57631623830927
5.01728714586703 7.42187701986012 9.47440934305000
2.77831604336579 6.77640993924416 8.17303385198089
5.03444698500049 0.686705940293115 5.64474938382071
7.34455976107463 4.62140595221635 1.52085667099984
9.01788564099110 3.15485685712303 1.68431930565770
6.64911830243791 2.53842753064102 0.204441983291408
5.03153179052350 0.756984315629915 2.87808716571015
7.56008165053476 4.87795016811130 4.08493317830234
8.95459311780189 3.13783880523633 4.21854228836644
6.73643627887513 2.39290263375155 2.94013055954089
4.96115571256844 0.646441637247019 0.114787354621385
7.46809911891345 4.64125902355541 6.75548192151456
9.16083415636724 3.33474055867767 6.90959519925957
6.65716933600552 2.53286674630798 5.54021884903913
5.23986646948469 0.905324537031472 8.29464291585358
7.66557999020179 4.98819604785182 9.59282857914702
9.10850666089469 3.29550992363506 9.69792087444362
6.80387674807292 2.60346453928253 8.24139312367674
5.12128843545113 4.90342822136070 5.65721502535158
6.88128637401517 0.315156022378106 1.43333849693530
9.59178134703073 7.71164546111122 1.60509806249247
6.90047060477723 6.72290676989210 0.269273367123931
5.76758971890100 5.81336461850182 2.86964005011854
7.13357758264237 0.352602685757392 4.52490532037837
0.762631788220552 7.50502204958676 4.29251402367050
7.73967621766616 7.18792738041170 3.14820042080056
5.06814592397425 4.93690577739534 0.274724669853003
7.37056384602448 0.455881179007366 7.00815056987669
9.39551435341939 7.37216284725278 6.82783080563546
6.95904547319731 6.72116742824579 5.59251632352990
5.90565783544100 5.60222128826079 8.16844254171357
7.31252356547149 0.499945595274136 9.64706694593151
9.39599259983673 7.49554670189869 9.87453962855016
7.31517977037293 7.53446272809655 8.32526388880468
8.06001249416402 6.50930399516672 2.41447486438027
1.35018643041520 4.24911993788234 8.26102683073912
8.09108901766947 0.886302217753302 2.89636392036855
1.11574530664676 8.28772794417891 8.21043455027470
4.93787186735041 4.17310599618896 2.66906378022106
4.37723761514252 4.77094973429044 8.21683773301291
6.43707723876282 8.84296111115128 2.71340698858515
6.70446970704383 8.92675915137207 8.27321262388429
==================================================
Total energy (eV)
--------------------------------------------------
-740.199702438276
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.923945937601339 -9.923026495218257E-002 -0.768277120497442
0.160582921598682 0.746571198888166 -1.46013765278808
2.02107911494679 6.784062038518818E-002 -0.785480970085829
3.18721560659446 1.47947691857008 2.87276219175056
-1.28678423190515 0.145395495695599 -0.657975670421256
-0.132540474425401 2.05157847408753 0.190018044321119
-0.297975303201303 2.18182256506351 0.598454099204646
-0.679224427085282 0.308097868074355 -1.12938078975570
-8.394894960143301E-002 0.416744398632930 0.101288464247447
-0.303421468110703 -0.290861249937833 1.28363232534443
-4.848120181356330E-003 1.30844133492349 -1.14094932893601
-0.956898435436696 1.431182475895841E-002 -1.18998076135432
-0.240337812555441 0.503905404163156 -0.781726377148060
0.157743776333176 -2.09711687761880 1.60023635169463
0.895086657421452 -9.218835000835825E-002 1.70448754080040
0.976037134445549 -1.12961098510870 -0.267881034606486
1.46203257832113 -1.35532836351623 1.73741921638404
-0.210646885489112 -0.525550072857037 -0.865025120716878
-6.688931453345878E-002 -6.358122374056799E-002 -1.78221289244561
-0.247970702608833 -0.849496174000963 -0.771308787766355
-0.795800170728915 8.130495334584598E-002 0.842490529964964
-0.459790567245687 -0.213270240890092 -0.711294110167492
1.32126503144958 0.966642429948846 0.111722762519884
-1.13116230988682 -0.136238998399032 0.116784401801405
-0.197901168814371 0.156506710867968 3.72253473741491
-1.00622040694518 -0.538765026090029 -1.59437013982395
1.39050990596296 1.21153792651663 -0.701845753073741
0.420369047346344 0.829763185602801 1.35119926804731
-3.931744270444396E-002 -0.958088575935766 -0.556385900457064
-0.898134063188344 -0.863486193520471 1.04255321266432
1.40060020099687 -1.51178422330509 -0.391346726863953
-2.412598615509118E-003 0.534461301382304 1.72060091422374
0.177646644624699 0.230061906493591 0.194982260944574
-0.387483405155247 -0.478093492874172 -1.10326846546888
2.01190600715717 -1.02634914111634 1.34205621915204
0.181351173032428 0.801973884137248 -1.00004656643453
-1.48891566757032 -1.68228675091257 -1.01573624986154
-1.258519916923146E-002 0.562689266989973 0.613115498064807
7.303013879045854E-002 -0.790718441113217 2.01526279265840
-1.21483130556568 -1.41358351017966 0.302446150506526
-1.39199047172644 -2.13571575636845 -4.482260399786057E-003
0.668634799769662 -1.46948183246910 -0.549588331786731
-0.165514132820970 6.351895346540413E-002 -0.180452908422751
-1.29533116535943 -0.812347136075490 -0.465102034672975
-0.677539032118602 -1.32518020022706 1.45773925910536
-0.382476823412222 -2.754610070398226E-002 0.921528524939032
0.333395320030683 -0.726508790202196 1.02306093501763
0.583146525107109 0.867771773832360 -7.327413082569482E-002
0.656298737441434 0.428343942982032 -0.558335989495158
-0.175991095345260 2.110194871184405E-002 0.160217286180701
-0.427951749548217 0.773756421250122 -0.177678239167775
1.04710058295132 0.168871843031564 0.135112313891345
0.223980188749771 0.593509302545036 1.50387160824483
0.662792187234377 -1.05261658838729 7.390894557722918E-002
0.285294100640205 -0.311372442198362 1.64081481895087
0.108087506074504 1.29786413747541 -0.416408829481174
-3.049601353290367E-002 -1.43004006704197 2.455761120199146E-003
0.361348027530207 -0.743015022710975 -0.202602930315985
-0.833746654766314 -7.613497361570012E-002 1.13143881202704
1.30201036771613 0.264556845843198 -1.24716354680701
-0.915238375621609 -0.174328932828686 -0.160679539388163
1.14884387510133 -0.935404990180660 -0.868631214891191
-0.556999055551139 1.23574019659586 -0.341428058822381
-1.42144975576916 -1.642069780046994E-002 2.677691281293955E-002
0.305779775249037 0.810369113810286 -1.145004293397497E-003
0.103991256848543 0.984113840538964 0.155944061515965
0.337825114235809 0.320174617888481 -0.455637924557264
-0.983064408805320 -0.834219851456104 0.820399901475123
1.83731450465256 -0.573601870303602 0.168997840837700
0.434226521150401 -1.24373077520258 1.10736840689552
1.01779988763598 -0.608055421574674 1.22812048398379
-0.481616585519683 1.63710035566847 -0.351944356809700
-0.529172747965308 0.288663266905139 -0.277995864048271
-0.262610478866331 0.961439135379287 0.264648391095314
0.620318266837499 -0.589797355434973 0.119354744467864
-0.303325380319130 -0.635920095369453 1.21344235609962
1.71552892214388 -1.91958321871000 -0.979568735423653
-0.692250800857213 -0.398776298432976 -2.45275192116846
-0.425519698605855 0.412838162317425 -0.998414057670813
4.785581027003778E-002 0.345215027423852 0.230457243517127
0.607664735124074 1.17905491129818 -0.552858223044323
1.55189693851029 -1.04587893642489 -1.56029794096567
-0.706153879593240 1.56339400208040 0.877828525556262
0.115110715122272 0.229985814923142 -0.798190604210284
-1.02772526187200 -1.35772523809876 -1.00762265219609
-0.675916654890473 -0.932095811564371 0.764266682093046
-0.110796621660256 -0.164234079026075 -0.920910226914525
-1.04311035828085 -2.06569487031181 -1.99770202827968
1.02270890060367 0.923375757241650 -0.105801186394826
-0.952968340845993 1.18822010412978 -0.429640576913508
-0.610206804768369 1.74344893087744 -0.685697591296654
0.669679150764946 0.809461088639377 -0.681140931052043
-0.201937279890697 -0.148355475250366 -0.238878055240301
5.918992634568897E-002 1.11486547690726 -0.381863294955287
-0.450834587979289 0.818385465182501 -0.790066893881952
-4.122767766919776E-002 0.108540213393346 0.355612211811940
-7.575645287973912E-002 1.11679556459636 1.28410588892798
-1.459544484089649E-002 0.714066937322918 -5.475290836472898E-002
0.799738626841198 0.391521099546725 -0.602493140590141
0.600111398443400 0.702566627356596 -5.144552233228872E-002
-0.816942499933328 0.202980286504796 0.276487167309134
0.116899414675127 -0.471313005414563 -0.382329628334083
-1.14478234472455 1.29043751066558 0.147010277054004
-2.29528565537535 0.178853919879815 0.129338211297612
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.428264382447173 -3.22927901627826 2.18213404400042
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.9977599578103 2.66126834345834 -10.5178339169283
**************************************************
Configuration num. 408
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.203634416978679
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99024308772427 0.346007626299932 0.111252568056941
0.821125218920138 8.92114286197384 -7.612740163581300E-003
6.319033375989884E-002 6.848821829252760E-002 10.6925434986895
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82367818309825 3.76664540728932 0.197562883251832
1.48897670189182 1.53529953713167 1.58093413293039
3.67269867889290 3.62727617841115 2.86417391731276
1.39001577118525 1.62853350621644 4.25987692860385
3.83299293087282 3.83956106077692 5.57180355884807
1.50071120775958 1.63377352127420 6.92754048925586
3.60275225259031 3.69456087571370 8.26604211903402
1.43225216251305 1.65814265015155 9.56592256635888
4.47725444107051 8.49163447100781 0.144697641258559
1.75393653009781 6.00501414402671 1.55157886714780
3.89113258962673 8.01343143999475 2.86509549848841
1.79773607472378 5.82418866681891 4.20672478883712
4.62716473755556 8.54430983782867 5.57262219749465
1.81359869629451 6.07276445381597 6.76356087048443
3.99198321889428 8.00215517248075 8.19993670572096
1.81159974576349 5.96529485587359 9.66209016486665
8.52737628688847 4.29962853069820 0.250448689579743
5.88813512008375 1.67246660347176 1.49154323089990
7.99369971468074 3.67193717959099 2.84004475523898
5.91178981063323 1.69001916976026 4.31931520496794
8.55955670188674 4.26200154517395 5.53518533589853
6.01038710104145 1.71917929355477 6.91495837383993
8.07167029366401 3.74641122326155 8.18441112925320
5.91912111501373 1.80729762826545 9.64509920164319
9.06652690006519 8.86005457984281 0.350137163286111
5.92206112720380 5.93132109991534 1.26371155806024
8.80263446415438 8.52619145803218 3.03134100553428
6.52368537862617 6.40441963013674 4.10068022519121
9.10174726276110 8.76353007718314 5.70113441570686
6.15957996266638 5.77414095720597 6.63929443661075
8.77682612518618 8.37933360506425 8.41603976896951
6.63490192622129 6.44317162283432 9.45145225482635
0.576059794532614 0.729405606103611 5.59484218700946
2.87131640652684 4.58059261370944 1.50706430918358
4.42183674658070 2.66318036801486 1.46529331237402
2.24889881628013 2.26335526592056 0.234010656453376
0.883577184752183 0.655246693294673 2.93359176365603
3.01151236748901 4.54858800278131 4.19612749475704
4.46748499700790 2.74612316953947 4.37586145488304
2.19478329026262 2.56968269029393 2.95112850643458
0.533069292114263 0.638224700551757 0.228201432244253
2.77741568566000 4.49486741311544 6.71642519454245
4.58827320538479 2.83814178193111 6.98569619310087
2.27410927172571 2.27507641968463 5.51911589921166
0.648847851023100 1.14282448577785 8.27407160376470
2.88589913200282 4.53445704510414 9.73769265426969
4.55607211413557 2.94751263370984 9.57276327697826
2.43081311967768 2.44019724399774 8.23880552310432
0.853650948696362 5.03069188863449 5.37697125581723
2.66871830702874 0.166826278536259 1.52615621498417
4.84674165233647 7.36453533484771 1.38765614899104
2.50464024751494 6.73720224663463 0.217970054820178
0.951644261372873 5.33318698454487 2.88293122637976
3.61997356007364 9.02937712057568 4.26924706042432
5.20304709199400 7.58465425192817 4.21028859972574
2.83625998655956 6.74566308372062 2.93617278654579
0.739080797554884 5.06817369657786 0.171716592555112
3.43194364851963 9.05467304666867 6.89402363442489
4.91495275073218 7.41564718515297 6.86729840648852
2.64833106379251 6.69794077444618 5.46786042042138
1.06317385084643 5.20927140334437 8.26463406290525
2.65605739320539 0.224601497716120 9.54992109961111
4.93176005792763 7.51534984214255 9.45577662147411
2.77861732194060 6.80221333718604 8.21854029842978
5.07435874454135 0.785368692780512 5.64346876706945
7.44246022814102 4.75330291476595 1.50193294446983
9.00757009322771 3.12346840661318 1.54852490945720
6.58722445749347 2.50127275938895 0.215402753237470
5.28016106845477 0.729936713128267 2.91170846420108
7.55159265108098 4.83260686480640 4.17198310585960
8.98403397065109 3.10511941134970 4.32452649159343
6.80036924804637 2.50637194704314 2.92556141948430
4.94583016807499 0.688209439423154 0.139949220099886
7.51757293472998 4.73320279296096 6.84491360130201
9.24445293731389 3.30752833515736 6.94298035869508
6.77268712930323 2.45230698536661 5.63142328558410
5.27365265245200 0.898744569461896 8.25013379617950
7.67485492893540 5.02550217144877 9.49840781887811
9.16949701458015 3.37287316996403 9.66759086464392
6.84123663147870 2.66381609208634 8.32778050895861
5.22037066221170 4.92982725009490 5.65339321967733
7.92153012180992 9.19395200603363 1.41163112463001
9.65112268120401 7.80528672731532 1.66078914181760
6.95513771600163 6.79206840778227 0.285841205486818
5.75976322205991 5.76502894188725 2.83035056924612
7.13203010615873 0.369305299454901 4.49073741354316
9.68096957378070 7.81580830938086 4.40095439593583
7.58386792738998 7.25187206415715 3.08460468946680
5.10187811530709 4.98667328256605 0.317447827040429
7.37116505182042 0.589666362996121 6.98007410161819
9.32795521041090 7.41099542624215 6.85223700165696
6.94951139511491 6.83126325132344 5.59441422487441
5.86279501797002 5.62034804986973 8.20828878083339
7.32875773391993 0.563526699458785 9.68417038171455
9.45674457450121 7.64292069315699 9.84461498322263
7.32887742934755 7.45003055099617 8.40692269418717
8.21870561170723 6.44888449451638 2.74728513108244
1.49096582428650 4.30345184925312 8.12877535369199
7.98259148230073 1.00732601259333 2.88627187990191
1.07603011853658 8.44517653014297 7.96404274506944
4.97648805787269 4.31371299948044 2.79322636852157
4.36888945258538 4.82159455064602 8.17650688328902
6.35335868631687 8.68012768674169 2.64084168435394
6.60761819805634 8.88854569547656 8.27252444456512
==================================================
Total energy (eV)
--------------------------------------------------
-740.384400443207
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.372818580497872 1.06475363807594 1.91341320524442
-0.414143158488930 -0.337394506268077 0.970485263610667
0.180048007735079 0.240461724576431 1.883534429902911E-003
0.268337366386917 -1.95361622191679 -1.31047356870980
1.94182184341244 -0.631162572492847 0.335071471171193
-6.041778671177542E-002 -1.32596253716895 -0.525889870499944
1.66053952113966 -1.30399909895025 -1.03010139598833
1.24584080700598 -0.167588235158172 1.45219952607643
-0.915199880163024 0.699366450099038 -1.04042953245937
1.28370271665613 -9.333781403503966E-004 -0.451524924647911
0.116283399557568 -3.254832654521581E-002 1.01423774295733
1.84087435212769 2.55524495691643 0.770956982417338
-0.469923698620837 0.104460517876744 0.461508358573069
0.410792900460467 2.528180699459276E-002 0.507190864063127
-2.29819014157204 0.414603559745900 -1.22492502241507
0.565394726042333 1.59076575414244 0.437685611807358
-0.236352048279622 -0.400853544022004 -0.978146176548746
4.551757746856289E-002 -0.618229625808700 -0.176627203904568
0.153848772020895 0.593252156103383 0.876664553347995
0.981737475271214 -0.116609234129456 2.11200886316075
0.712302993888807 -0.458735897792664 -0.336732802221312
-0.382795476097348 0.990065253141188 -0.990190612863231
0.614447497659254 0.704074586880831 2.12536297247930
0.495179687690318 -0.718550035127220 -0.578275716860117
0.650677245576408 -2.03649633284594 -2.61287087547750
0.440844581726692 0.435356964217745 0.475031686629142
1.06906870490554 1.64419122699035 1.24070425791867
-1.61561790606661 -0.559220861642763 9.240934116359205E-002
-3.705062709118010E-002 0.885247872173528 0.166526188519650
-1.23619441079823 1.83162596693331 1.26183852752687
-0.481234668601495 0.240320826124183 -0.595489011735148
-1.36396376284822 -1.43438431515700 -2.32284537161789
-0.783337672735141 -0.706755200192634 0.180816423182935
1.02092216930821 -1.38013744507651 0.336801893777092
-0.460808236069862 2.189004001403532E-002 0.416053525963652
-0.588656165698193 0.221979220377085 -0.440238617001457
1.33341614953390 1.86641987065541 8.695415241399518E-002
1.083964053399442E-002 1.421241928915604E-002 0.589946184322368
0.665400763724311 -0.439820139363927 -1.50409650349828
0.997304249935457 -0.839831663773545 -1.11498085798761
0.491807760061005 1.34331985584695 -0.159201460483567
-0.257087667887660 6.657617087652434E-002 0.961555314928741
-0.906596637504832 0.751992627806525 -0.953697723609438
0.293346380305832 0.958637499426398 1.10671784335216
-0.471843314256733 0.104343727851522 -0.997701969499798
-0.885557359105450 0.259760004541770 -1.13430644767651
0.314350349914197 -0.597257501474592 0.420075148606205
0.226137292846068 1.33249477786335 0.172653025970537
-1.54878332950980 -0.241382487282322 0.817615705660499
1.05672270544648 0.108019023893206 0.179880386235368
0.440223348246516 0.662694999727168 0.809951130245483
0.356541311916209 -0.843920713569273 -0.199745743529224
-1.53602675070901 -0.294695545647044 -1.31599458358771
-0.937194898948881 1.17302191164630 -0.587391414859886
0.194457344182097 -1.02698615792905 -1.25863065808380
-0.767799050053877 3.352141416688244E-002 -0.848926453181996
0.520598685564401 1.09107443337540 1.51902938913922
0.725807642281319 1.15551951931274 0.273102994052659
0.929669577538885 0.233739655687623 -0.922755154248390
-0.823410484772198 -0.906951792281859 0.471704972489513
7.613413180521845E-003 -0.622491266993222 -1.41201254984194
4.076832704747271E-002 0.176664130067640 -7.425500984109115E-002
2.68634135827885 -0.808016622354722 2.40538331440330
-1.53048558715036 -0.691438885409145 -0.129227465145284
-1.00260475170980 -1.16848050958451 0.517334679003716
0.622199585480094 -0.495537030447641 0.599888679382945
0.345308841648316 0.346029639777563 1.11842748964301
0.308077705499277 0.358525956507035 1.04332132675741
-0.608726271099554 -0.749984919918693 -1.53888966488106
0.328517047848349 2.058988238515290E-002 -0.254503749906124
5.590380580935577E-002 0.505532336351430 -1.09885881014415
-1.98637830165966 0.340068451064360 -0.410029176291782
0.169740299221682 -0.196077563121025 0.262097100084372
1.53157915691026 -0.395895801021150 -0.836808619070957
-1.29191501449232 1.14984638317006 0.122798145022561
-0.794021898782783 1.27622157878891 -1.10819044613385
0.503650213814567 -1.73775784319360 0.700742170600526
0.760246832607454 -1.50376567545499 0.570166864414842
-0.475618803132122 -0.475559271104506 -0.360707038122654
-0.547105456028911 -9.495325489749505E-002 -0.478196904312877
-1.22803951447134 -7.614864237999587E-002 -0.977397827226704
-3.63171696870330 0.888172195760156 -0.708290332951001
-0.192697533301560 -0.696180965685712 0.950808572130148
-0.645519479003624 0.209146559658583 0.270223824426799
0.244030765344260 0.529917553383499 0.937872210848538
-0.373284464841545 -1.05566201942110 1.42358827044719
-0.238781113166351 -0.467395559713325 -1.37298816874074
2.38487697379995 -1.64481892030335 -1.45091356172261
-1.21153114904597 -1.49481520351842 -1.46082786680474
-0.395634948213610 -1.54575829555038 0.899848404814850
0.662742597142253 -0.508707049473309 -1.37785261844348
0.710087211409411 -0.984720882044672 1.39605253253575
0.295999342176875 0.409733281341690 0.833669611040933
3.443251067193087E-002 0.408306082761924 -0.455200310916804
0.653605787015862 -0.982534976034633 0.598523520311020
1.42010838907681 2.40007158931859 -0.743309023251059
-0.885779636975650 1.32725895722835 0.388710207102565
-0.913435658457337 0.614155711850466 0.301176502589482
1.25201095209754 -0.185635991496237 1.823221869370116E-002
0.313903229619386 -0.139665164148641 0.415105162520839
-1.60568841508797 -0.991768188494323 0.298068883402329
0.310892889266583 0.732038495492340 1.333912010943666E-002
-0.251368645662123 1.80370245140788 1.08938357294917
-1.01202058221883 0.159712608651527 0.123098758791053
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.21091911683799 -22.1926805457674 -7.54796033536348
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.71448040642585 2.44265286270996 -14.8773422003891
**************************************************
Configuration num. 409
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.203634416978679
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00484744075876 0.361397645572964 0.117189468146053
0.821047125532029 8.91978214983244 1.250932451215283E-003
6.318541805582616E-002 6.848289045528680E-002 10.6917117040702
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85225980546273 3.75215784488299 0.315870905002251
1.42319625680253 1.55017324487072 1.60698446794677
3.61198899672599 3.53545450335173 2.86882779249810
1.40333603991613 1.61371775055360 4.26712828067651
3.88157370449716 3.70691936184554 5.61468364694128
1.50134993113888 1.54801332766084 6.95815333585619
3.63032520515989 3.72045681850517 8.32475089579240
1.45204022768787 1.69790306378833 9.55675254848965
4.41114381004820 8.54787270527018 0.147976790345713
1.80934559950268 6.00741375763433 1.56889995246663
3.87878936638482 8.02522639906033 2.86719202906041
1.88578248307800 5.90294218858493 4.16653917067454
4.62379687953073 8.49382051218132 5.61682124988458
1.84631090828709 6.01892556959383 6.75492719333085
3.97452374364329 8.00477435919103 8.24183484568283
1.87380195416183 5.99351326359601 9.70091491867036
8.57987721428754 4.31450789292997 0.200413546572542
5.90910933533182 1.67555400567445 1.47712343811055
8.04570928983864 3.76137246048253 2.86008724598474
5.97438742521004 1.70573286705395 4.37804984151055
8.53040621305050 4.26716416660558 5.54301230304481
6.03447520267232 1.74093111078864 6.88716098083230
8.08021957037561 3.78050703279329 8.28604860319546
5.94029208255274 1.78764484916946 9.61059137177273
9.07892531568340 8.75964866038126 0.304591923302764
5.91092778955714 5.97289870935454 1.30715339654194
8.84350494267672 8.59585327699470 3.03107745929953
6.47757926258855 6.35978169684118 4.16967540162742
9.15275967338574 8.79427195542848 5.70513348166251
6.16766986770725 5.84002362623501 6.71253007543617
8.76956437500911 8.36167222705420 8.44220347641611
6.60260288204564 6.43002962518560 9.44549515359076
0.489371130327286 0.695165839367238 5.62283312396001
2.88095407435579 4.39996151636446 1.50744431478702
4.47131781007620 2.69600964835939 1.56954091495556
2.17779872148452 2.28413743509438 0.295476001625472
0.872124651110325 0.745355012703409 3.02334609257940
3.00354709449753 4.53021053390003 4.22573064843855
4.53094994318884 2.63514314193980 4.36373747111736
2.20764329092652 2.49656266199291 2.90117773776750
0.543827300399798 0.671992759784403 0.181632014063601
2.83034626758742 4.45309033234063 6.80266085531972
4.57937126948624 2.88219305956808 6.89743971712293
2.33669742514559 2.25414992426214 5.55274582405174
0.592212565335756 1.08790709955708 8.23307915687076
2.81204486732849 4.55107418750479 9.69354008431305
4.53646278502298 2.90213752819292 9.65979528492139
2.38836055341946 2.55528240031064 8.22286899731818
0.773229469997002 5.01585069729093 5.34530294308791
2.66051846449053 0.208824721708035 1.59380866573832
4.84672862504070 7.48819996126872 1.50974617382122
2.67174710584003 6.69145607115358 0.257659808559049
0.863297590775106 5.36126973890665 2.83425229746788
2.72191463639363 0.143253968588548 4.28202827283818
5.17037085133451 7.52449560984734 4.19015453927227
2.68966753912639 6.76265566760248 2.80911465995514
0.813002159144032 5.09871744959701 0.245479491536470
2.68117428936155 0.193612804418625 6.88554525984504
4.98250577805310 7.37875939379081 6.88015136547309
2.71603122106221 6.66559224355768 5.44786591810723
1.00106205856852 5.27540819319263 8.15609174610150
2.66485744182517 0.242339198271763 9.42554790544821
5.07377719007234 7.53905575778061 9.57059394431166
2.75899357399183 6.79048421843837 8.20991024578362
5.02862552302475 0.661691297401469 5.74185024729990
7.56690320612570 4.81453045799506 1.53448557276167
9.08760874577428 3.22705979495865 1.61867764660702
6.63248699424525 2.48276773800974 0.268326010971260
5.11619279468365 0.888861122554206 2.89353311104791
7.60263636583586 4.87915457859243 4.18876103871638
9.02176774103401 3.09817554350402 4.33844412798855
6.73595372349317 2.58026563495869 2.89659780464903
4.93185427168225 0.760293037212171 0.133048706023117
7.59001266910907 4.78136816649291 6.94484418281916
9.17313979085909 3.33948354231622 6.96292642009146
6.72586388914892 2.56763914407253 5.62445376156558
5.25520451329764 0.823405545450519 8.27176578483729
7.75483430119277 4.96284694292135 9.51451968022064
9.19348175759219 3.32180911748244 9.62485942671817
6.77467187330473 2.66075871703600 8.30628591166646
5.27603091534780 5.01402107955412 5.52286491642901
7.74068519794910 9.19180583379712 1.41153695252875
0.718154997957197 7.53765817906384 1.58535674323420
6.96779513382812 6.83792822333687 0.307265646266112
5.78558908164821 5.86864029015409 2.81542618496060
7.11155547439377 0.340963105675519 4.49825082995627
9.60898762525372 7.81087753969994 4.38185829209858
7.70992653384982 7.24938384556100 3.08036856662566
5.01309101850763 5.02838780728782 0.266384391912823
7.32493315588264 0.458011275326982 6.98827337085731
9.47230982249441 7.39630436315920 6.82604536311150
7.03393000821807 6.79210441225487 5.68163137190152
5.84714457937907 5.65774186176302 8.25367124253783
7.40384803531485 0.652246277581928 9.69638188086858
9.56679822363745 7.60745392560364 9.97027992334426
7.35514986547438 7.52784180117359 8.43064388126574
7.97859116822499 6.70774547223194 2.28238794361781
1.30173169907582 4.35936126755639 8.11266605746185
8.16996720412362 0.990787268651045 2.87943698592879
1.13121960605447 8.29651358083025 8.13613744417281
4.76302558884242 4.31283357233954 3.11394624742341
4.46054625019340 4.85621083138835 8.13566480099484
6.24858494807646 8.93719066791250 3.17457806158100
6.57381356354349 8.86533407108833 8.25025043473653
==================================================
Total energy (eV)
--------------------------------------------------
-740.398830046866
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.162858375621688 0.492920899704062 -1.14822002304620
-0.364356191500773 -0.377781448875245 0.666061667852201
0.244263660269296 0.525211029182443 1.46831775322096
1.18620912465234 -0.103663872803400 0.619473132970679
-7.463259001094734E-002 1.55841016506765 -1.89171756299828
-0.197205076923141 1.22968778880339 -1.81660050446903
0.925279947993698 0.527705100352052 -1.23796346200869
-0.164255915489957 -0.821822171519819 0.314062486079587
1.21562676079617 0.588174200004400 0.849062885159751
-1.27162062278928 -1.23374802896059 -0.592921130708393
0.103321468099832 0.197442987211205 1.10423293760633
-2.34183453220700 -1.06083510984077 0.500785776541398
-1.22632459747210 0.325607542944168 -1.12541064915783
-0.137743533448540 -0.789805440230464 -0.638048018869626
-0.229156716952479 -0.736888841240949 -1.40354367276782
-2.507682797875149E-002 0.490811044968040 -0.695609176708211
0.906027179618068 -6.349370472519672E-002 2.27735121986071
-0.489990729348000 -1.22711852188550 1.55056092874490
-0.573528076252033 -0.307224591819404 0.931267068282208
-0.513534704145322 0.339534813771577 -1.39500540154095
1.79232659196139 0.163420614059021 0.573704663767026
-1.32281825446245 -0.637769610083526 0.705169427031165
0.534254868615932 -0.761314911993327 -1.43626705770228
0.354996038308200 -0.445416224135949 1.89262708082309
-0.681022904472729 2.26814730602370 2.07086972112570
-0.323125190244459 4.032830843340496E-002 -3.29981826353252
-0.830549041477353 -2.27170615824533 0.861964669680539
1.23354903657404 -0.360543475158093 0.459592265726515
-0.871215702089622 -1.95798606844929 0.346328660988487
-0.874380344541388 6.952772741113195E-003 -1.73021222975744
1.13484530044026 1.02709133375836 -1.18751667925379
9.482813103562823E-002 1.12184932941722 6.302375895116263E-002
1.47243848414266 0.913219128506806 0.116428835449104
-0.320928277651764 1.47675396117087 1.05258064833297
-0.353710602658453 0.255697877818234 -1.08753782857264
0.630204584951798 5.713518734141857E-002 -2.17117367920001
0.387876115125647 -0.544189749229760 -2.04684454162596
-0.519827003662564 -0.665670020857691 0.629287307420867
-1.09144016112016 1.17349986809649 0.395685954471011
1.44277514613165 0.162633887078346 0.524269342340712
-0.629849319018016 -7.846030991608821E-002 0.531772194186320
-0.270989442937607 0.973540519387989 -0.636602205589126
0.651526226752075 -1.08007850565076 1.45257930280226
-1.34464402902151 0.112067740417398 0.650800927660467
1.48361034000721 0.864119513521231 0.694975584355224
1.15160242969917 -0.948964809404320 -0.110257465183866
-0.243168654083369 0.401762189295509 -0.741206600917548
-0.535931112972331 -1.32736156531176 0.916023496103661
1.08144934672428 0.858699057050672 0.685628227006667
-0.309162773929831 0.811326188215782 -1.30932510808617
1.07289734190941 -0.711398641417450 -1.16540136401859
-0.533806459170223 -0.510856912405179 -0.396481912368270
1.69680611027861 -0.229025764023657 -8.002637077845702E-002
0.876034204288170 -0.932839969906737 -6.314342109015994E-002
-0.724634788833050 0.919421901641794 0.405593913921713
2.67423884874087 1.39362025608342 1.75989184549922
-0.455617481741576 0.130899892699595 -0.161845234463251
0.383131451875951 -0.767059171829281 1.19999869012826
-0.742459225000237 0.619784999765763 0.413076058798547
-0.803629776250640 -0.331662501862227 0.644589447031022
-6.079917151082700E-002 0.554938706565835 1.16727761596168
0.454180578456351 -0.143675461833361 1.85585058048419
-0.870563348310950 0.209152934173908 -0.349307188815022
8.412862435283336E-002 0.234354438031430 0.557350127294652
1.40250699364965 1.20942452324558 -0.422509846989328
-1.06191880577151 0.127394483637523 -0.567897566027631
0.444858064917963 -0.985415409614052 -2.774630414938907E-002
8.061332740412812E-002 1.24944277853125 -1.62500815021026
0.452252288510716 -0.355356198112842 1.29067279962852
-0.526020172882401 -0.742092652701734 -0.480540560520702
-0.573467621027833 0.953864845371594 -0.644606176643769
0.600391683664342 0.528920993312542 0.448166857225747
-0.963994146933890 -0.972551245342018 -5.708765428933248E-003
-1.16231662862368 0.598202499050961 -0.933886422841007
0.276065159148248 -0.702876120132556 0.263363191728899
6.756930299440683E-002 -0.457105082457266 -8.749725443367491E-002
0.290504854068014 1.31185102761753 -0.215364498372153
-1.08846023477143 0.749028531958901 0.691391473207599
-0.679767378486782 0.703408527542701 0.811632424437889
0.347719957506313 0.502821494837437 -0.276995667734840
-0.141696257380122 0.345165116606636 1.01443796940597
1.61654601016050 -0.839815247982916 -0.935790818439377
-0.575537258925233 -0.266386783995237 -0.719527301679542
-1.08411939036167 -1.18172401659794 -0.534562375245774
-0.227593899872157 -1.81237631981331 2.07279914155721
-1.07928217390904 0.832116796367503 0.668785223602000
1.79154930246945 0.215328475951193 -0.117680487054464
-1.16217507049602 -0.362743601306918 -0.457432173013549
1.41478272284570 0.524454780100965 0.732948331463563
-4.994036445156802E-002 0.356578155204430 0.256453863928694
-0.393528705502026 1.58247925612985 -1.23441313323293
2.903215121781330E-002 0.175202627719990 -0.911426991840565
0.590520781425013 -0.136467808546961 1.18417769292615
0.183010069337742 -1.56655653656233 -1.19773291668513
-0.737352700880930 -0.815443640348072 -1.10818706372097
0.109159162929352 -0.774611649117704 0.629219592265961
-0.293045675991069 1.323632546261040E-002 0.912349097847930
0.161540934518746 -1.02520257925815 3.226024074965605E-002
-0.268328954839261 1.92502684712647 -0.773308975902538
-0.323970420823551 1.607714660076092E-002 0.189218199878544
0.458467090657887 0.288000499987739 -0.939987546820795
-0.610960016233738 -0.881885177510998 0.634884869846414
0.163689634714944 -1.16348639911359 -0.770939229301737
-0.257533084166891 -0.770415851406300 0.205056911787300
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.2848520997751 -17.3702916061640 -19.1903972199034
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.6738577398021 3.36778835851959 -19.4659467103234
**************************************************
Configuration num. 410
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.203634416978679
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01614300174263 0.370809483516653 0.120122067559214
0.820912935353729 8.91783096901588 9.786451283238511E-003
6.315882447767594E-002 6.845406726861969E-002 10.6872117596286
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86263562428058 3.83072822768944 0.278856226239469
1.44627897777102 1.61416830189092 1.64778633022764
3.58513768205327 3.57872865899346 2.89408992361460
1.43161595744159 1.64694313150752 4.23051673742971
3.85482359299360 3.67984502317825 5.55981847218747
1.47255977792757 1.56806837974602 6.89627694985788
3.66732928370100 3.65145106099932 8.28917536118326
1.50315028518726 1.72275762985583 9.55086406393473
4.40719173762508 8.54477229496120 0.201273552702425
1.81025044234251 5.99279278568797 1.53979070137253
3.87753461935350 8.03589326533562 2.91256876878128
1.83244777114949 5.89227798673130 4.16750441239651
4.57622515353451 8.52104448561385 5.58150090479327
1.87058562626240 5.95900342835741 6.74141700187025
3.98031423136775 7.98224542618635 8.21130161207451
1.88998876649654 6.09014654524011 9.70416239592086
8.62642164074833 4.31928804854505 0.326442751915944
5.85238347331602 1.62284624090643 1.53499405861072
8.08772970260872 3.76197848768079 2.87270438663653
6.01226487203096 1.81781608982567 4.35035120076208
8.59123218342056 4.32254795340954 5.58380452678131
6.00258104408137 1.70328973652138 6.92353537545452
8.09657691726548 3.79492348797390 8.26905335051183
5.98997980185332 1.78344002909978 9.65727765029998
9.09102731900283 8.82782383780809 0.343508932907586
5.87527595279673 6.00302195279394 1.25635923821542
8.81201270162189 8.54704449119443 3.03828108035105
6.53760155161792 6.24957655823249 4.22538608999396
9.19448217320300 8.76016956471661 5.67944610843458
6.08282491174714 5.87381773454934 6.69278952606560
8.81361285450817 8.39485092467005 8.40296974126906
6.60878216664528 6.43766284856021 9.44047182746471
0.571159222171527 0.724819057249152 5.62551497539067
2.82256959359841 4.41752960667639 1.58427243553795
4.41276302362220 2.63005076737616 1.56814586868621
2.20940281645315 2.25103652105340 0.185854990506628
0.888983254066940 0.743583383183437 3.02025884646337
2.93785745804532 4.46604066755938 4.30260203143721
4.48446136849545 2.63483351085572 4.41706198385273
2.31461004533424 2.47480309106451 2.89553153060902
0.476788184377272 0.721415328678827 0.269258850682458
2.90158781886415 4.61311456517304 6.83229905223446
4.57935671020595 2.86516984066250 6.99735142308434
2.32516952273475 2.27177371147913 5.56903476630145
0.710019347277689 1.09153871794392 8.23464940964353
2.85853435145844 4.58688551733387 9.71930471564847
4.55200323812590 2.96322927225468 9.58556029003003
2.29865875729765 2.56218000411000 8.28958461601321
0.841578868109019 5.01997720827570 5.36736993683405
2.61516585970143 0.237930280976957 1.54091691017054
4.87947835181216 7.45057692046871 1.44002718283373
2.71616437811168 6.70386138222834 0.291676911510787
0.998878562601350 5.34105082814102 2.81668224761949
3.57489322836657 9.04569421789200 4.33313403262649
5.17815023052249 7.58482807877861 4.20396238589320
2.87017070628526 6.72745968789032 2.89539722301074
0.801870900191338 5.19273715394521 0.250477929478071
2.70946390629153 0.230094037123593 7.00205817067031
5.03250979121077 7.40229827327712 6.85564980003304
2.63223362153160 6.69774132801974 5.43531203694268
0.993924908382158 5.29908914194924 8.18085942675908
2.60690401353123 0.232414982624081 9.57997261348767
4.98744315955426 7.55882699436913 9.49596152706791
2.71612326147175 6.79619040214985 8.16785271688109
5.10571909500907 0.669405968919317 5.77431854612199
7.48381102648361 4.78591554851829 1.51540606664231
9.23104415064006 3.33526586392898 1.69189466150209
6.57243495094464 2.56383230452296 0.226543706099012
5.17028536496514 0.870374249707783 2.94219613060093
7.55348842866715 4.80397738088251 4.17999791938721
9.04925315838347 3.19049918838315 4.25122697750181
6.68554066026026 2.58816220410113 2.91207658619147
4.89020323830254 0.719808258454072 0.136506074551115
7.55418509378305 4.82484390796960 6.91963776197344
9.15655000143127 3.31670032673753 6.93427802889346
6.74519238827057 2.54706678403044 5.64607634792328
5.33676535803176 0.882499260945267 8.30468875796462
7.70902667081802 5.03885299379690 9.64916432207528
9.12945803874187 3.33274140287678 9.63368008813658
6.75862266908233 2.71512616745515 8.31231836050350
5.22617264944666 5.05161538820508 5.48306099983811
6.97743114691395 0.306043078312456 1.28123719543514
9.65464767780665 7.90492682047529 1.68697300022855
6.93642949968735 6.76368543191316 0.268185878298560
5.81451215426008 5.82065035609199 2.85841759656043
7.12394984554482 0.362182409639662 4.49080533023672
9.68590479052778 7.79729219160028 4.32741798501208
7.62071683443661 7.27666287405520 3.03607227009618
5.04403337595647 5.07026986421747 0.254799191014517
7.30201293634136 0.420156863180986 7.01366357619412
9.54750769369124 7.52017016355524 6.78832873223445
7.06760119218675 6.79581328716335 5.65291838123896
5.88311149028943 5.61242246813294 8.32043391316459
7.42626960624783 0.625976294160306 9.60689815065569
9.48202922098798 7.57161812359649 9.93382728229944
7.37785894549905 7.51369790139677 8.51859190249694
7.49627606620523 7.27353230062388 1.98321760528277
1.26874977703425 4.33595093610990 8.24741457560916
8.12319549357584 1.06913162533822 2.68233693960738
1.11387612626438 8.47121535939811 8.24669425297138
4.72083709110670 4.40781488599109 3.03845589196616
4.33251098994446 4.89652263948782 8.39668726175552
6.04222891681415 8.89607434209005 3.24160561316318
6.63334581197172 8.77367390358994 8.39489003020085
==================================================
Total energy (eV)
--------------------------------------------------
-740.721728708832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.537760217728760 -0.208630784459285 -0.800522715748756
0.201986674642202 -1.46706831384266 -2.30919962015428
1.36815070916467 0.661008872227184 0.243738288321564
0.666350800433318 -0.424398348182200 1.21542379401677
-0.227386755627406 2.27313440140159 1.58743096715960
9.066679067195933E-002 0.515102134753260 0.551001018347058
0.421035324236101 1.88743060742302 0.150654921313761
-1.25005833300882 -2.02005464398461 0.356297985005909
3.392941141258252E-002 0.817762413420767 -1.43880187374927
7.379482426323862E-002 -0.264336301856138 3.485571563033469E-002
0.698865189724231 -5.157595543204724E-002 -2.969810743464335E-002
0.152649315154395 0.310848334871751 0.369452579367513
1.76780704235939 0.560340603347209 1.02751389750308
-0.603024861146708 0.961363491417570 0.391096768726089
-1.25945231015778 0.210061230420333 0.360206508541220
-0.249562090538439 -0.932612236180183 -1.26585152775954
-0.412428431546185 1.47572818386879 -1.58272025036984
0.445640086701333 0.570108113065618 -2.08259739925291
-2.10653260715544 0.386464756081644 0.326424760390321
-0.473930416352370 -1.73323334170524 -5.962982130376999E-002
-2.125546986996146E-002 -0.544125455496273 -0.102032939885029
5.501237668682891E-003 -0.463926203342452 0.236405860718056
-1.44143049622391 0.317066111959163 0.913694793308657
-0.217437648024658 5.342038231313878E-003 -0.241879353997549
0.278154345945101 0.777214183844884 -1.39408875147240
-8.729771365787450E-002 -0.966767035963970 1.85216165181326
-0.163465957298106 1.56073534789223 0.628361628764775
-1.07719679793063 0.672649580386340 -2.24511611465357
-1.37447529172059 0.346289895555878 0.783466069052386
-0.250591331230882 8.505598197738767E-002 1.02866300024672
-0.373355841961054 0.193924054562058 -0.374718895462548
0.489167110694822 -0.330976709595636 0.103449588838415
-0.246089789649510 -0.201574078473681 -0.712527650044957
1.05399138756631 0.766018408750554 -1.28688311121438
-0.340417751082759 1.68795308074537 -0.806899341477025
0.220339542954434 1.19332243363357 1.76940818551798
0.129971130413084 6.914733647462352E-002 -1.31650780373776
-0.114153330362233 -0.456723579289580 -0.438733669918474
0.182119681218631 0.609916884564715 -0.854383084560853
-0.364984645789535 -0.825623936865666 1.23769150748817
-0.234805283935749 0.463319277441718 -2.331160036772262E-002
0.452901657162234 -2.23635062767646 -1.42952239676165
-0.699649847414372 0.292954998781495 -1.34837350415665
-0.670344134887910 0.716295402485779 0.211174540623406
-0.683200953240646 0.459839437280736 0.351267092337446
-0.771928669029755 -5.849533647512794E-002 0.788352314904432
0.243093460302049 -0.952359700280493 1.42697783101721
2.20148130312839 1.38061996155611 -1.45356895440412
-0.525192658847205 0.591581040910316 0.749108396439253
1.28539494690129 -1.03212308864801 1.02744477362903
-1.500225081506870E-002 0.612991451562585 0.817643562380736
-1.06274400349644 -8.191827585908319E-002 -0.513463352734962
-0.723358701011757 -0.280183893766547 1.03066994027168
-0.957432805811711 1.00538456961578 -0.906953500898362
0.115236147116242 -0.199195497598564 -0.270803540709493
-0.516217695293472 0.252983982490454 -0.110227323032446
-0.293767222317649 -1.11641919504012 0.779554226240444
0.927304450050342 -0.736312050332277 -1.13068591105956
-1.34835506866717 0.166868503219188 0.356312646394917
0.197940912648755 -0.464163747537598 0.525461214421817
-4.149188641487099E-003 -1.17678917763195 0.458708332578041
0.402703368456017 -0.622741926755477 -0.554702558912435
0.911965254703084 -0.392745925098454 0.862610694251201
0.764879348233375 1.00754199833197 1.02072982314389
-0.883854244397256 0.386487363403293 -0.852650046037979
1.02803109498789 -1.43491883405849 0.826867606641503
-0.361594508919046 -0.907658836411880 -0.248683831067734
-0.210116500758762 -0.677449893613033 1.64678587525869
-6.762035817799153E-002 1.42264084393494 0.477854793169148
0.599569480456077 0.335449069060500 0.777681126790572
0.665614528476004 -8.465430871742442E-002 0.775791576066486
1.33914757183206 1.02481895185907 0.131517126620447
0.305453875022645 -0.112084282289499 0.388345209523495
0.271630216873018 -0.188793599293599 -0.829616008097303
0.275321257342988 5.876113497771050E-002 6.886996936441549E-002
-0.163180683283419 0.143950193139446 0.259012610712086
-0.108496887297730 -1.91795708024733 0.488617893366540
0.614127656603517 -1.32841499789298 -1.24204680962724
0.221750422128460 0.534320036997639 1.26950319277811
1.21811793494831 0.441144324785509 -0.642880108992713
0.428568139877838 0.243263217325805 1.05968674040833
-1.49246267706135 -0.401618104283441 0.644288224340217
1.07289984535991 -1.39894001665610 1.417890351168305E-002
-0.442069580167168 1.26377095735848 1.64519083898548
-0.616805942265158 -0.706516232678810 -1.34290042697693
0.813460344075624 0.344990158501912 0.418998761280935
0.328458893798981 0.473530287068485 -0.117551357191766
-0.111751556869527 0.684404807191401 -1.92597876984432
-0.351499820259238 -0.876443422504867 0.409299703401342
1.10416484787749 0.547833374012476 -1.08202316305355
-0.187694834209262 -0.413991316596529 -1.905562709585851E-002
-7.254598742698817E-002 -0.280479354827119 0.287838357595859
-0.407933655800499 -0.299035528435200 -2.89838171691559
-3.360762425210032E-002 5.793645767070706E-002 0.731911701875870
0.552301581979354 0.689367368786160 9.581602032372025E-002
0.536931535276301 1.21009984510487 -1.26654860104217
-3.102022896122739E-002 -0.487160067405776 2.32149561565486
-3.925513157058576E-002 0.654683640811920 1.331163496250444E-002
-0.104446724049020 -1.23764123740520 0.546618011506367
0.147676631790485 -0.772196878519329 -0.263591155346325
0.236882287936596 -0.241801765271022 -0.396328963201674
0.186060281358131 -0.725170098273139 -0.763374557122905
0.544085450704393 -2.54563439472176 0.321763608790500
-0.892402090872962 0.893688674412113 -0.217365809630164
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.6634575766028 -29.0714997997743 -18.3838752383569
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.276905637186382 9.94593020021594 -16.9297895759525
**************************************************
Configuration num. 411
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208762356495153
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01857803429950 0.373401264987597 0.121036031498898
0.821024553536465 8.91886404076804 1.289290597256332E-002
6.314382328716203E-002 6.843780837664309E-002 10.6846733827510
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83984621136168 3.87162494615139 0.276023845092777
1.46855152404155 1.60318063049643 1.62234393905638
3.57002813389351 3.62344780519496 2.93104704914696
1.44794712273506 1.66163892085628 4.19600907974607
3.85351703462065 3.73686982019144 5.56785146376777
1.46526887725323 1.56579160215812 6.89480734720239
3.65215851372769 3.65004768055924 8.26825796457111
1.51046033692389 1.68107513716259 9.56659261692210
4.40316902894412 8.53822298212898 0.199020913344906
1.80000183321889 5.95990703736522 1.53796306605062
3.87121326146018 8.02860538074173 2.92855696361077
1.79548359870495 5.91402830066507 4.16265828718957
4.59797817884482 8.55078304093115 5.58888407676311
1.89131377249971 5.96310892316139 6.74298112910380
3.97746285131770 7.98850156532157 8.17979991588894
1.88779159029760 6.11167410044335 9.68261025734715
8.63541331951398 4.34512541577111 0.362052138014022
5.85660707249260 1.60227334465468 1.52080331197723
8.07384570459358 3.76647695515473 2.85554001751679
6.01787426547842 1.82380333048084 4.35476023771804
8.60002524718811 4.34129320481162 5.59609640857321
5.99584930227605 1.67125202149393 6.94364855377632
8.09157366863655 3.80356475984728 8.26466764247375
5.99415701019088 1.79155241980282 9.69072142778940
9.10064143026102 8.86872742488229 0.323426030129878
5.83283801858024 5.99565351592290 1.26350537708996
8.80468175637576 8.55502983058519 3.05302382613889
6.52638288898355 6.22203650110101 4.21139284084980
9.17585026187628 8.76181414174210 5.66012970654801
6.07148477283586 5.89428124072358 6.71536508998217
8.82295050618915 8.42380217408672 8.38236684060616
6.61771092745940 6.42842983635346 9.43344445934066
0.601831184979341 0.734872621849362 5.58481868969316
2.86701974180614 4.43801743060772 1.56142112836602
4.40184860732054 2.66106537791886 1.53250030797424
2.22631848233099 2.28054408867015 0.186527304532178
0.889296786621636 0.735254555653803 3.00943707113475
2.90422659607071 4.44616372316204 4.27848737589125
4.47408068781310 2.64223099032230 4.38967383885466
2.33422457984283 2.46525648623506 2.96050135179068
0.466995351707098 0.743074395457170 0.302146085935188
2.94709657448060 4.63604418677551 6.81998337655316
4.60701261351295 2.87318831877241 6.99484891082455
2.32738819816259 2.29967132992631 5.56373037678066
0.755321733939388 1.09191429566012 8.25084185271782
2.84057919115568 4.58292210608220 9.76148047944482
4.58815839842851 2.93398465218603 9.55699702949794
2.30139342638289 2.58817744032941 8.28179962099683
0.849275861284980 5.01109876101197 5.42077223369461
2.63951690982929 0.243069559841144 1.56890288310564
4.91779550439550 7.44650873884403 1.43988230334047
2.71066624973216 6.72239818807268 0.300214323189696
1.04007900288527 5.33852517856431 2.80918513454411
3.55103929112269 9.04751610647112 4.31930961397723
5.18621259281241 7.59444365034775 4.21178072072309
2.93180185596131 6.67319957235169 2.88723693273681
0.801398779802042 5.17769942221940 0.221900257087921
2.74393150146272 0.213230340117276 6.98564005103326
4.98148629989539 7.41836401727751 6.85721875818829
2.58918085896601 6.74924597387122 5.44256597066816
0.979768928727392 5.27122576032005 8.18847836064537
2.58846799226985 0.241925735071252 9.59500689840431
4.96333320352333 7.56336949059015 9.51749301556927
2.74221603309780 6.83393772499768 8.15547168820528
5.10656756799943 0.696107253997596 5.77338223108277
7.49157928420786 4.75349376215193 1.51437460849327
9.28717600615946 3.35495723276904 1.69608850455120
6.57221984744862 2.56002782962914 0.218789306458001
5.18156408589924 0.821106653720105 2.96908986593084
7.56474861601902 4.75775652025281 4.21887977722915
9.08421884458740 3.19033888048464 4.21122992839265
6.71614030634851 2.60680018859215 2.92985443595570
4.90861781980602 0.727061572224247 0.138122134533246
7.55933436403365 4.82427876016939 6.90607916252339
9.17485045552218 3.30687524202079 6.94063627135451
6.77516597807651 2.53089538952309 5.66880203605258
5.37417658649296 0.858835604282663 8.33530344860311
7.69775940993922 4.98726572679496 9.65315047758979
9.16669802779908 3.32801717151296 9.65010327062803
6.77973562293834 2.72078540932502 8.32168016141734
5.23298222519230 5.08260320869067 5.48714263668228
6.96706367416298 0.319318884246332 1.26974432006413
9.68184001008860 7.85929031180381 1.71319699078437
6.91657539252285 6.76469548442169 0.341623354322107
5.83011661410939 5.80150949248948 2.84854989152536
7.16609020689932 0.363838170847760 4.49066601401709
9.72355033383394 7.81856825125743 4.31145992451087
7.57478432138205 7.33263525078679 3.03299879765093
5.06879510627663 5.06971437099088 0.268042586919134
7.31265345990981 0.438179658521186 6.97788611170968
9.58811171138412 7.56259016239414 6.75013648871317
7.04986214759451 6.78490512648458 5.61876219637958
5.88802396082644 5.57449962932105 8.29298400120188
7.41177560125400 0.637351585331222 9.56845415600902
9.46205457471931 7.59023846920007 9.92617636287176
7.39765231762564 7.50147311823293 8.48903207649205
7.26519678456302 7.27295409949210 2.13436618405032
1.25588595654502 4.28054369415654 8.36173192342657
8.25523359626227 0.933835674688711 2.72230943662968
1.13804031895876 8.42211581248319 8.36487277715014
4.72647115895140 4.42836515809255 3.04467909112289
4.24919565531644 4.93415268811744 8.23640799298870
6.03361459158708 8.82396143883962 3.24388629734886
6.50326927396475 8.85918221102722 8.53288677221416
==================================================
Total energy (eV)
--------------------------------------------------
-740.781468240097
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.557662997514813 -1.52655500414850 -0.924503125738731
0.195828647752463 -0.865140171188692 -0.868061058889913
1.82146392353698 -0.558218345506316 -0.800087123813425
0.376634648954971 -0.491917505242110 2.23192160850363
0.271726413472267 0.811807018930614 0.722059231667780
0.373987392664680 1.04554520020071 -0.612171619056288
1.32253929018606 1.14766372029936 0.884812044517569
-0.677943105020783 -0.171326161940332 0.561223105245924
0.272813318219519 0.846397878230351 -0.746558927605678
0.698882150065458 1.03172740378615 -1.01437372752612
0.586991965091053 -2.456158503438144E-002 4.076855363854934E-002
1.01839397675103 0.685295683080278 0.989103152482358
0.860756922047914 0.526221125251610 -7.050419557356470E-004
-1.07314504388969 0.838811931495342 0.299641446845581
-0.872478087600817 0.196347093068470 1.33068434142734
-0.420555037047992 -0.817970796785233 -0.508390859432833
0.174431154763386 0.263283035002542 -2.80030457865889
-0.426950030773270 1.16928549322806 -1.30514947572322
-0.971340727290042 -0.423737254014763 0.895301489802114
-0.478431559017252 -1.26535119205590 0.153162580149953
8.664670905321371E-002 -1.76781385247562 -0.238832968865129
0.783794196754868 0.777716008213236 -0.476044504622865
-0.908834948604615 -0.122703277979959 1.23078088587079
-0.407552093430752 0.361944965727020 -1.49994943313460
-0.194951532053237 -0.661223074764727 -9.405956737812764E-002
0.503046004341042 -0.247754333801852 1.74169156517312
7.889994575443003E-002 -1.32536332600629 -0.125200016118192
-0.940277470599712 0.665605452551804 -1.27690917294822
-0.158429683890328 1.08408226922897 0.755545400150211
0.405491729249929 0.207591373925760 -0.477574413884887
-1.07664417181326 -0.278781319076010 -0.551444870519021
1.12529952097974 -0.160154461312519 1.01074961934347
-0.758254504706222 -0.535420430569044 -1.643324016981621E-002
1.101811806363365E-002 0.939713593313518 -0.335658684677209
0.229183215419440 1.15608438838096 2.363622960139779E-002
-3.304799872680021E-002 0.351255700256572 1.55879541708062
0.739078544664223 0.565303061748530 -1.78132099174233
-0.195617045416993 0.642335490314436 0.707468306192246
0.483259771419480 1.06752086704540 -4.019102837300270E-002
-2.158992537072483E-002 -0.463457660040141 -0.752848436651129
9.627839035971356E-002 0.363918810979237 -0.474845194943224
-0.545858848684393 -1.89452473616990 -2.11741103892632
-0.943990584875748 0.355248520509896 -1.22226226193868
-0.667119361049218 0.321193702789683 0.598080793503705
-1.44846893224974 -0.555405503294138 -0.278558146498463
-9.825721792811071E-002 0.229314675420649 -0.437542162544782
-0.828973108268863 0.464878537772644 1.19787722465799
1.92979549814410 0.971936794118841 -1.13404065614853
-0.144413533701180 1.18575324599848 -3.093392302193815E-002
1.40581191768077 -1.18904864353351 0.277019487521691
-0.959966052270231 1.27892646751660 1.04241655106174
-1.16099401162562 -0.356549242215180 -0.932845452041256
-1.96515614181004 -1.05555067883952 1.69035301506726
-3.919774227257367E-002 0.641942512269003 -0.184538149197841
-7.906880319219449E-002 -0.300187891137356 -0.368120087047867
-0.798655735068261 0.602215425039466 0.179793094920412
-7.658656112047410E-002 -0.481801519251872 1.21308944385127
0.119265311173045 0.529811246725457 -1.03562281503639
8.253319611054247E-002 -0.735855493413442 0.197849471806550
0.784231259454715 -1.29869386808395 2.713899032728337E-002
0.996627596821319 -1.21425052691670 0.592517007069127
0.705479190380762 -0.767345047666463 -0.569221306712619
1.04653645613449 -0.446983157660690 -8.753149409393807E-002
-0.329693696388730 -0.108738519190512 1.13960845426580
-0.789769919907094 -1.102980161581389E-002 -0.781044505125118
0.722219028908249 -1.11023817680233 1.32386463050365
-1.00913123059177 -0.681486633043465 -6.964935150346724E-002
0.335122670572457 -0.280228997195559 2.57410915007343
0.384043882358857 1.98644572293353 -2.430667894566013E-002
-6.617143902531873E-002 1.43983451905987 -3.255310112095237E-002
0.271353932931185 0.406244861393256 1.28203595986334
0.804634070544570 9.424717067519083E-002 -0.228657107043666
-0.285616789151908 -0.592318581192535 0.359814041723305
0.256846733660322 -5.840646789429143E-002 -0.522082177597376
-0.158634985867612 0.276737565359491 9.439798115661747E-002
-0.780500206603831 -0.119092743251579 -0.130901975412166
-1.84626882073845 0.667105772520798 0.200067500004545
0.262044642982628 -0.297441104840069 -1.00989047781345
-0.235298232029524 0.758467855164785 1.02401126158112
0.758302310332624 -7.424765939318027E-002 -0.750785795768442
4.323302605685040E-002 -4.479741873798808E-002 0.739973290322079
-0.385209875505674 -0.521293215028606 0.652780403827455
0.236050105862820 -0.348439082353081 -0.758262301749663
4.194009183139750E-002 0.753361192356378 -1.11503783524324
-0.506822879813330 -0.750078846166409 -0.991672823113236
9.267477914105303E-002 0.503448236715050 0.353425914074150
-0.221778441425551 -0.102662518669527 -0.336917833703953
0.229713008946794 -8.840604325044757E-002 2.04517778878628
-1.32718669252958 -1.75381889978893 -0.703223447582329
1.15495213142261 0.100547230888226 -0.292629892028390
-0.610538163378888 -0.666669085486377 1.22053072976121
0.112443419077378 3.448548032698748E-002 1.25713430443360
-0.405972004419115 0.426478121585342 -0.897266009709467
0.439778060781085 8.332039449993185E-002 1.40637986477352
0.726778714295887 0.293371570129835 0.676391710165686
0.268268709596654 9.855963693229490E-002 -0.567138074631065
4.843635504985442E-002 -3.172557743611489E-002 -1.28804981675565
-0.246224285692197 1.59483246551274 -0.448498562003838
-0.685415822422892 1.10341891532626 -0.344477889755213
0.282278792406913 -0.357392562865038 -0.902405755055048
9.165639863207173E-002 -0.303924449758938 -0.372010107056606
0.550277789715308 -0.705098113088739 0.506596903437405
0.556348503456902 -1.71984924722093 0.225420866138772
0.443924936822676 -1.21600106741708 -0.533558483238807
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.6381509034294 -24.1345845044148 -7.22337874609647
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.19993000743524 11.1631332885566 -17.5799080145513
**************************************************
Configuration num. 412
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.217760028427429
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02011496314887 0.375514983024467 0.121271516718509
0.821081708313442 8.91951017916853 1.245675155017834E-002
6.313607980728839E-002 6.842941568256503E-002 10.6833630953944
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83673678666659 3.89219808459023 0.262611539231370
1.47835457387971 1.59702985900901 1.61135962656226
3.56917993856919 3.64890499106800 2.95386650138630
1.46527910061894 1.66019977062172 4.19165655451735
3.85241679639881 3.77843166180914 5.57370501433186
1.45492900948934 1.58624805332288 6.89322978515014
3.64321152273016 3.65521985637941 8.26510487788657
1.49949137496367 1.66126167639967 9.58918541246408
4.41438743412248 8.52879780980132 0.183615123726739
1.78735089790206 5.93986671378143 1.53388396733353
3.85245238756828 8.03063068984036 2.94096461121424
1.79609921067785 5.94225476205011 4.15066528464182
4.62383980244510 8.55847436996387 5.60070809522785
1.90174640203304 5.97467353980586 6.74239396129978
3.97588996098441 7.99822126771244 8.16433471193592
1.88838428548561 6.12118371739666 9.66214148020252
8.63633235011827 4.36033804692091 0.358762203813248
5.86277048601372 1.60352292130389 1.49844106228096
8.06287222292876 3.76962170646990 2.83865367126408
6.01118435085734 1.83048322927585 4.36874181906011
8.59856546383805 4.33786998123052 5.60573687583869
5.99347682893653 1.65223942988822 6.95037838035151
8.08182852869145 3.80768931092599 8.28521006631357
5.99393533048022 1.79800200127062 9.71248968510172
9.10559275011510 8.87910529163158 0.309279665851049
5.81452331994988 5.98698458558555 1.26206386369031
8.79936202373243 8.56357871834331 3.04954138655995
6.50649301966909 6.21857342039843 4.18220039816340
9.15869552922050 8.76548396960504 5.65592325740683
6.07680543757770 5.89790324394716 6.72736709795407
8.81911016684670 8.44056396255551 8.37272435466324
6.63239796882655 6.43051340860666 9.44198290967802
0.619787725247099 0.728895156967933 5.54953040738685
2.89459351967476 4.45549306628824 1.54266748331507
4.39679727680961 2.68532998151038 1.51695763395831
2.23881089482578 2.31637120090895 0.190758973948495
0.898965432612479 0.737318420301086 2.97654423339320
2.89428132428574 4.46954213226217 4.26382676279267
4.48616532002417 2.65304634908366 4.38089531988168
2.35081870509260 2.45183237499679 2.99155319469047
0.478233449472681 0.753540399085246 0.306820469481234
2.97685936642655 4.63965289249630 6.78782968962452
4.59646383395233 2.89449365509242 6.97516879448506
2.34195058874876 2.32154795520873 5.54211780828362
0.758766172922544 1.09943071087912 8.26723074476492
2.82831513711039 4.59694644571656 9.78830912831769
4.59300765434152 2.91390619346551 9.54694131588932
2.32762025296769 2.64082320341640 8.26069934729469
0.843843618850247 5.03374643845832 5.45811203624894
2.67408407411945 0.235796358278584 1.58557218048180
4.92815447480457 7.46394655093847 1.45815683042021
2.69811117357324 6.71400872890881 0.286426927212362
1.03655130695553 5.31597220405277 2.82383484178861
2.71957297370037 0.141858381510411 4.30256814803467
5.18219849446672 7.59185072764052 4.19337643775192
2.94572371597303 6.65020114700495 2.88815358698349
0.800982149533712 5.15024239931396 0.205468092659938
2.77097633648023 0.195425096222611 6.96170465221622
4.96518371793889 7.41950269926589 6.85433820382734
2.58265190264429 6.75409358513217 5.44657767104553
0.969018693604550 5.24817601899345 8.19148549253420
2.56214913693992 0.242648422562045 9.61248031443099
4.95732390743306 7.54183246299686 9.52018283663349
2.75664092866486 6.85884449902500 8.15352845950101
5.11473023522834 0.700628150630192 5.77060127035316
7.48837291470117 4.72662745371290 1.52474143763228
0.296128816537610 2.97474608780019 1.57249639591931
6.57976710850074 2.53694559072171 0.236635509061829
5.17583980121274 0.805325741332340 2.98176628521192
7.55452726153335 4.74931463063676 4.24030322658420
9.13413752273289 3.19432829585250 4.18923466157617
6.72941192540686 2.62865952190180 2.94070822936294
4.90783668801940 0.734799675569163 0.141488151111475
7.55815912390444 4.82619650812094 6.89670989232611
9.18764619759923 3.30507069255206 6.94889292241579
6.78370753151357 2.53414127651857 5.67469194552221
5.39288539061330 0.857114569456930 8.34972570637634
7.71115681713993 4.97982575149003 9.63731541335255
9.19810366584239 3.35337342490955 9.64574724546033
6.79771529165807 2.71990696343321 8.31119150001158
5.23697310287016 5.08387337798859 5.48844289970260
6.95022329876312 0.313981057766108 1.28191083451326
9.69894870748957 7.83255737392833 1.71880215742970
6.91579853387590 6.77122026830031 0.353775628859009
5.83717824968740 5.79242300696971 2.82831830433117
7.19179939948661 0.369034419960273 4.48836310687173
0.719932114890880 7.44915249335620 4.18978559025794
7.54889603724915 7.36149472986462 3.04984624387581
5.06647862668066 5.06921848021181 0.261782154204522
7.34769082320801 0.475972371923593 6.95603272794674
9.58841382107792 7.57774712042156 6.73731488312638
7.03951997056407 6.79348174811145 5.60856858607674
5.88987832768039 5.55199445042783 8.27383502695430
7.42230050415509 0.649597512856988 9.56025724289961
9.46073707476379 7.59432731678216 9.93436042605690
7.40220202683256 7.49745807361821 8.47760013613378
7.20542887483287 7.39415421758681 2.11737547305628
1.24570323441737 4.36307613083586 8.39819450348029
8.31727093494618 0.998038833076738 2.67627781315972
1.15881775806207 8.32501306502705 8.27889923445232
4.73649410140237 4.33599831487473 3.04045360993107
4.28759525875710 4.84236678931086 8.15792713838002
6.23678522020725 8.71398989065149 3.19204326523543
6.50156843353694 8.80559872749519 8.60349008979998
==================================================
Total energy (eV)
--------------------------------------------------
-740.567135298657
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.644707643244374 -2.35508694665456 -0.537769339073680
0.733758770932127 -0.347496316473758 -0.355015000539831
0.526619749973586 -1.99428211592898 -1.59193551778732
0.163115312007241 -0.779409176782869 2.06704616937354
0.752600146965146 -5.511436212829963E-002 0.125079099499431
0.574185113019062 1.25168357247104 -0.929215740282990
1.49874854453122 -0.211997959814839 0.676988763986100
-2.665631952557156E-002 1.04693884328498 0.304011260067634
1.383624873780837E-002 0.941536115933527 0.175033686640840
0.765982569348023 0.940054592404196 -0.976040934592550
1.16305909913227 0.343939083381198 5.293549741221099E-002
0.827854811016593 0.357870316441202 1.48841509632073
0.208415584661780 0.431603636260106 -1.12549780461905
-1.38438619270978 0.354511060613778 -0.159629279775995
-0.525330188720166 0.188878265925084 1.59284610817093
-0.439467008129025 -0.805097606378722 6.193178246056252E-002
0.549541619635837 -0.478889026889259 -2.44287468326609
-1.45578886975383 1.39104769834132 0.320213548299777
-0.107387721726204 -0.910394361172706 1.79812434806161
-0.489091177763057 -0.967403399582145 -0.383123815486311
0.641620125780757 -1.60692957330323 -0.570289738196179
0.825309909642587 1.67976615751033 -0.727951287641243
-0.360755854069104 -0.211488184467716 0.420232780286521
-0.881444668868341 0.324643332749827 -2.77647994634021
-0.173770840066766 -0.861997806006609 0.535626562893367
0.673909913797614 0.550003241298444 1.52813602346337
1.11177511901402 -1.317540944430640E-002 -0.359761478227605
-0.571246271858379 0.799801391904813 0.608051038491827
0.793064261816486 1.03852161638228 0.583990252943645
0.559808167974884 0.224384799445139 -1.90999189041900
-0.623689066740670 -0.267855019014127 -0.797390678382852
0.478742477368752 -0.901024523132456 0.252981034845049
-0.855129930718445 -0.370476016949003 0.646013671392839
-0.476177638989320 1.10135821380018 0.565856723732290
0.645125959753913 0.752692310207668 3.181072995693794E-002
-0.380288516147516 -0.439734002230771 1.20449226569290
0.857301225881159 0.459377598821469 -1.14859454733104
4.781089264986099E-002 0.710673578307771 1.05444737662903
0.237196429019306 1.25973142143248 0.373331754126401
0.496120984149714 9.685821909469833E-002 -1.71796494391654
-0.197805691711625 6.918390444046449E-002 -0.640738279030304
-1.44617553049797 -0.829194600002224 -1.47672278608439
-0.408582421846532 -0.267058212914531 -0.996450229250708
-0.969620158555797 -2.657650979314526E-002 1.22429878664731
-1.13928376991656 -0.789203181737402 -0.816758459811447
0.362737458459837 0.301432550573446 -1.60790554892068
-0.890485948483234 0.942956489807319 1.27988504354998
0.355950635717189 -0.710360418012392 -0.557803550377084
-0.195247966287580 0.871921142512038 -0.416481685269180
0.837608495842606 -0.709386242819037 -0.299950445777307
-0.706410716185089 0.605773429880953 0.524144181099769
-1.05963645060773 -0.157566064821009 -0.695366054907491
-1.81033783345497 -0.764340905928882 1.10873120930310
0.459523550176675 0.199001740704909 0.182335504855019
-0.273782160393752 -0.334000594818720 6.496795149049102E-002
-0.942506973598328 0.836557903078247 0.120842740850629
4.040153480144426E-003 0.193634600226486 1.40883040892883
-0.584966026213861 1.45267089053147 -0.615022043476560
0.744609632683931 -1.24002021266276 0.320453155701837
1.09823319913555 -1.05882651486951 -0.152099467988609
0.560864068372940 2.76190153831958 -7.638965056222922E-002
1.36429815398730 -1.12206824151642 -0.744042099080702
0.947939083646831 -2.101569407920590E-002 -0.324681568571067
-0.953129155908444 -0.946521260216852 1.08297020134740
-0.544037449434729 -7.406244094694278E-002 -0.645895399132505
0.706163869134000 -0.663257040171141 0.579747596063752
-1.62294920912983 -0.254294106783796 -0.190459633332168
0.771883992272876 0.288766877132252 2.37070970156460
1.30066151653189 -1.29971894243826 0.274515557414532
0.122271993981096 1.35035008891070 -0.583650417638419
-0.673611204549767 0.957882728035985 1.50389722556093
0.521439376646776 -0.317463232566628 -0.336351690312432
-0.202055174549145 -0.787109034224577 0.119366569032677
0.407446092692266 -0.207993010562901 -0.103372900207802
-0.471149810780952 0.381457981791613 8.261980764514371E-002
-0.929106153985035 -0.331524273602529 -8.680339729189457E-002
-1.49731426373584 -0.948574124891744 0.551212268581252
-0.200484441044536 0.164887966309691 -0.618924195654992
-0.630532606416833 0.553123856389491 1.10815296049310
0.401128978973193 -0.244973289344970 -0.244210685427680
-3.639105073936097E-003 0.106187819320191 0.669423559185732
0.441851561789871 -1.02649638451808 0.201706002193931
-0.339377813869408 0.237826528900678 -0.809991495329481
2.456817135464951E-002 0.391986357337580 -1.24768766135806
-0.797847761417438 -1.12960137125953 -0.838715528527121
-0.238802142393951 0.717765101813103 4.679630379144281E-002
-0.537058479979289 -2.038509066801020E-002 -0.771594083373177
-0.369823970233507 -0.105976344298759 -5.104333179894022E-002
-1.08545781270661 -1.65621063184102 -1.06576298650832
0.702357435432286 -0.275624396879154 0.411678189070208
-0.764807518849092 -0.963544401090630 1.25845494798921
-0.118277007535807 -0.106950534117225 0.913429853794706
-8.358140069492491E-002 1.13664175809363 0.851837990792075
0.619331157509078 -9.828175192667149E-002 1.59597016272948
0.609939443996185 0.480267034391167 0.438860923315175
0.117769549301144 0.309977322719477 -0.412912074075132
0.524379178340959 -0.194908970047428 0.257528210715324
0.694745090504547 -1.95062376278359 5.299271574453642E-002
-1.26916151322404 -0.494689213479087 8.544374623509733E-002
0.288696084584174 0.137782433012085 -0.460246043968498
1.27319204491521 0.862790785297134 -0.278804193614888
0.934422940886240 0.736826927079308 1.05245972973201
-0.381214063856551 2.05904070518536 -0.396612725081983
9.968257234798703E-002 0.360378718559825 -1.11932566566290
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.6569911656215 -27.8520160378577 -7.70161169516968
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.15603599576855 15.9243302485280 -17.5752505608618
**************************************************
Configuration num. 413
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.221319134519281
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02183964739347 0.380243412115894 0.121715207162620
0.820881597486372 8.91723471355857 1.421219858543882E-002
6.310074070376959E-002 6.839111374472037E-002 10.6773833057796
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82831126967313 3.89975539039995 0.249590030140863
1.50238791777219 1.56467709501332 1.58934383924994
3.57958610423532 3.66966808237356 2.95957066157565
1.50436989920706 1.64906342976452 4.22086412890075
3.87347513423157 3.83334684852806 5.58757732310291
1.41624969628658 1.65167172354628 6.88028795655677
3.68526818847697 3.68478232477836 8.25906373037814
1.50001547304806 1.64546593292160 9.63889897331416
4.41689055946910 8.49809527371686 0.148939080456240
1.73383849708467 5.88081807942464 1.51881030153303
3.83201133699365 8.01326153712277 2.93538905186304
1.78609246480948 5.98794641710982 4.15673692945279
4.69889828572354 8.53784167461119 5.61607902275601
1.88617487709041 5.99945614721445 6.74594869379936
3.98172070829293 8.02830229919434 8.14356583720581
1.89979062793708 6.13897866577652 9.65242242008292
8.64204638447009 4.38307131871653 0.285543007118226
5.81806276334668 1.63212097416106 1.46058731110594
8.05791913116952 3.75535680071614 2.81232531721452
6.02183314677872 1.83814141423309 4.37132343153069
8.63534181991366 4.34488161993229 5.60135269477558
6.00718103074226 1.63917737327809 6.93613763718327
8.01860428170280 3.79735325644415 8.32273160779714
5.95767944745053 1.82370039920043 9.67365310968734
9.11640496686142 8.84390926100290 0.270522702762907
5.80748249566754 6.01487790841070 1.25965268466362
8.82235141999479 8.61041313594936 3.04087781909659
6.46851960682028 6.20934073134973 4.14111095185339
9.14504673627103 8.79273584120885 5.64660185451162
6.07823155859273 5.93534561692064 6.71530678065575
8.80952483405261 8.47098253235305 8.35386371904930
6.64141085573305 6.42971277212995 9.46543917898012
0.634241902013972 0.696768570001993 5.50134885660650
2.94110850426940 4.53713664909637 1.53584151852205
4.44734795970336 2.77071881931985 1.45743975256465
2.18942953890929 2.36434344435583 0.253185013566602
0.935020918849934 0.748300094034858 2.93642706928992
2.86545515481713 4.56046990077431 4.26594327146993
4.47211019602396 2.72901311408400 4.33142176646594
2.40633653754467 2.41692745954389 2.98886857045640
0.514210718538908 0.738692824248833 0.314894365828893
2.98435483123073 4.58830538392129 6.73082482165477
4.57081475694876 2.91089041661841 6.93599652625109
2.32797910193179 2.31681583234027 5.55365729694336
0.748824816467522 1.06704731699183 8.28627291235109
2.85125561701743 4.61832273103501 9.74551191086253
4.56277893684637 2.88107533896230 9.58485118132219
2.38508837429407 2.71065874332997 8.24161235810707
0.793809261594348 5.08580797299421 5.46581079588090
2.75507824547074 0.171194592533832 1.63033488549537
4.91877756637525 7.48248269939923 1.48411668290633
2.64537712345342 6.72541555036222 0.257649021828366
0.981307135661673 5.25614513109582 2.87090409784713
2.69440760231393 0.150628248933942 4.30692677278484
5.14056975035116 7.55991531302935 4.16283663517719
2.94940668604079 6.60807093459161 2.91150343272679
0.828218775895632 5.12075468205999 0.225101408201662
2.83596845707134 0.236077786368725 6.92783123441017
4.99775617759671 7.36992651776856 6.85591753068226
2.63801009453596 6.71624702635436 5.45957125265648
0.977689262914130 5.21789101244509 8.19249555464119
2.61477785679285 0.207225470340787 9.59131858314223
4.93605842935655 7.51100825409267 9.48900719290326
2.77940976299507 6.87857263747860 8.19962367648476
5.12965406525708 0.730359222857056 5.74254268579402
7.47782961353578 4.68194605699630 1.59428063243241
9.28089878020735 3.36459579348317 1.68276282915895
6.62279808517145 2.49729289875681 0.346499985631819
5.23311527636679 0.781133571857779 2.97999368760165
7.53579399805734 4.78436601202383 4.25516164577368
9.17930880747796 3.24676631569549 4.20037404975126
6.75575375084440 2.65165708246004 2.93488236523177
4.84892338588377 0.715536178410734 0.196018438674476
7.58002803824324 4.78256861099614 6.88367599767383
9.15369355146484 3.29273099112604 6.97140091397449
6.73168091022754 2.54383312371089 5.68974279000272
5.38759066655691 0.823539459350126 8.36014342362154
7.74142358039235 4.99667644664228 9.56020916711211
9.24826550490407 3.44131387198649 9.62786181204659
6.81727600072563 2.67922729126448 8.26229800843622
5.21292090132254 5.11894975070095 5.49907726766080
7.79321667229028 9.18909658208988 1.30603893446759
9.68411783126374 7.82754971943072 1.70394109337763
6.91144840604997 6.75572969922423 0.338342024277996
5.83275293386436 5.76587370153080 2.78277130973890
7.23789658514894 0.422170155901854 4.54336448032432
9.71878791534996 7.81875232710679 4.30144684892680
7.50148926139172 7.46004594593284 3.12133143468180
5.02304313966642 5.03838148785191 0.211140737379533
7.43749504093795 0.541235967538793 6.89766553679679
9.54714607905918 7.56822424530057 6.72697014962285
7.00476043462033 6.80058663086353 5.57496040673332
5.93695618293530 5.51821537427502 8.26803293775284
7.43658980600775 0.682652972703786 9.57915668891884
9.48029920619807 7.62085428913301 9.96808693901758
7.42001467265210 7.52800528975259 8.46451563511907
7.33124554108308 7.50414717383641 2.12852693749320
1.39981304970511 4.36359504994788 8.34631056740583
8.14958563951644 1.04484433427653 2.65231153073323
1.13626769776565 8.36982076626303 8.12794398370535
4.84444891453469 4.27512944373204 2.98266354127405
4.43029195515551 4.75145012009528 8.39893500635939
6.39048713694297 8.65469637319666 3.16308927775444
6.71092772477418 8.83067272095892 8.32887198179549
==================================================
Total energy (eV)
--------------------------------------------------
-739.913600461547
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.209546671995737 -2.12910313394503 9.397842275641063E-002
0.341431288055888 0.221363654182936 1.52499028540549
1.02764712480914 -0.660585142049955 -0.735008084787819
-0.182894268880352 -1.20095928732433 0.117979670877980
1.33243608713754 -0.475403194493649 -2.07600704836215
0.505568515497640 0.672889431457022 -0.166622023848036
0.234107345910771 -1.49458744449221 -0.488522611820053
-4.308124916017335E-002 1.07536070671716 -1.22378716218906
0.326807991647128 0.237788950712954 1.76876948437689
1.02850750630747 1.11104416064371 0.799053457852635
1.28005514280592 7.731290847694834E-002 1.08235790060923
0.617165986130384 -0.582177751742261 0.735754224262952
-1.47467286665407 0.563341460488426 -2.54435987005849
-1.34970623814126 -0.250428484976950 -0.549311920817540
-0.251173774255467 9.877789181406434E-002 1.55826469264281
-0.346345177899936 -1.21199150181969 -0.400781504611739
-0.180155128975257 -1.12921630001584 0.873169075973694
-1.23025493289812 -0.665818383692890 2.43809341300719
0.610340186675624 -0.774067670651768 3.30690130891898
-0.888186547751817 -0.474392002695178 -1.49733783000882
-0.321967283414398 -1.49867984406510 -1.03698593464406
0.307985234058802 2.46311974849471 -1.07336979152127
1.62792109620804 0.706356983746567 -1.73601816484066
0.384563328026775 0.425969710562367 0.433957489016922
-0.716411951513874 0.713577786264123 2.60526306222498
-1.27954589995890 -1.08114059172123 -0.474487358812627
1.25512194418090 -0.335901630962111 -4.618546108143266E-002
-0.136229048571390 0.565471934876234 1.60911480058908
2.59780495783370 -8.079991770554500E-002 0.361717094482483
1.01362305375007 -0.847800793562446 -1.75703333077181
0.287477765605448 -0.381943646080760 -0.803366032912296
-0.391355976758098 -0.592235021977361 -2.07484884319697
-0.878486709757625 0.103731046230483 1.59832434112327
-0.961738167070309 0.201488743617200 0.672299973150847
-9.927682039983242E-002 -0.280951006726166 0.533633836279239
0.564051103348408 -0.864283678202968 -0.270480242570668
-0.519194934011039 8.062210139144206E-002 -0.292042694667007
1.35155690902687 -1.28991578584964 0.442270253499882
0.701079129780596 0.189047729110811 1.43324140988987
0.388849449968872 0.731204505081460 -1.80500692240175
-0.399212257527007 -0.276404668969119 -1.21228528597371
-1.80065164880698 1.33583548645346 1.93371667465217
0.515783463436625 -0.683537498868233 -8.148552246447362E-002
-0.817647478200998 0.391079319796742 1.16763343978861
0.751585856620705 0.960513167726415 -0.555554219010405
-0.132098117157068 0.152478045963397 -1.02649876394008
-0.142389443579305 0.376161309643578 0.421125228075839
-1.91677218301547 -2.59848580336043 4.461100035840049E-002
0.873218514522783 0.947430565683669 1.863465880032825E-002
-1.24494022237298 1.73597815572460 -1.88630597747323
0.459845358992188 -1.30507859789264 -0.574533341160460
-0.422643988697747 4.419785900667782E-002 0.395272955013307
-0.659561741407001 0.640327462578435 -0.362369868852829
1.52438605412617 -0.431334943158995 0.369521196603415
-3.094741302665300E-002 -0.121690456390362 0.694562863578976
-1.30134162811699 1.56965241457884 -0.297921904954656
-0.503396821655993 0.583373748397951 0.577778366825735
-0.396885990730421 0.403676754347812 0.251550604371622
6.243434877041684E-002 3.279445997071338E-002 0.573157032880390
0.186993464262076 -0.173432860691915 0.324871121146189
1.13308925792356 2.76387194239522 -0.146168929797962
-3.880064899912843E-002 0.630784842632667 -0.747216499468502
1.85257280001743 -0.293416207026181 0.102231218368390
-1.53729274467271 -1.21199223132113 3.569566302811016E-002
-0.441607095836845 -0.559042496604263 -0.367020410228960
0.631340849893799 1.23554168236772 -3.19722721276308
-0.433665598411539 -1.13932960503613 -0.582296951598145
0.239873951578842 0.320073466078914 -2.52765676129185
1.29131888304391 -0.993441172084114 0.484197113164365
0.484688036069339 0.545734733383594 -0.869523436318161
-0.855215649783877 0.420029111614260 1.44854040454902
-0.222170225532727 -0.954486060931931 0.511671684846681
1.07260697820272 2.997984271250321E-002 -0.819304840503837
-0.535144197226351 0.681102130574135 0.109561078878320
0.380981790259526 -0.227026996879476 -9.764155202880501E-002
-0.439095998816425 0.135171737846602 -0.285706024561303
-0.764588202148181 -0.218333213426639 -1.45329279089042
-0.662079500927099 0.648762327516153 1.03093589910118
-0.954893651356123 -0.951285866309146 0.850251452220675
-0.689775206893099 -0.373602945792631 1.11787952086325
7.070073810251816E-002 -0.178218148579821 0.526102218010013
-0.153030556523498 -0.847776705293295 -0.650526154589630
-0.288115637958459 9.047408359576342E-002 -0.112156213478029
0.536297623691781 0.459341534485555 -0.755039497024760
-0.545168072310593 -0.653119347456495 0.568190239971480
-1.04067004885941 0.799212253963154 -1.50227782551011
-5.159806787107830E-002 0.251274220140709 -0.529081275211804
-0.336332045537932 -0.204574539499857 -1.25685918212285
1.80313393510887 1.29820503317634 0.442795096924233
-1.27714806449391 -7.087417273584945E-002 2.68621868197237
-0.388991848662219 -0.829251847086196 0.887150234840975
3.785840638890459E-002 0.210485701632000 1.07885754139832
2.797580931525427E-002 1.85372803154996 0.544625369662198
0.438692539671933 -0.316339026468431 0.586689262130494
0.649723964142234 -0.456931426377131 -1.54425032769338
-0.370775910773645 -0.121205742835062 -0.221333607099193
-5.238167288795858E-002 -0.563873757055985 0.472866883464869
0.272108281791162 -1.47747932485414 -1.954816551787078E-002
4.973509633278917E-003 0.181669915700280 0.369110721119771
0.272717478185250 -0.337981471799765 0.341444986844591
-0.288556643762899 0.568967144294902 -0.171949925986401
1.31831856894654 2.19846074817810 -0.141229315007013
-0.712710116541331 2.65227245998843 -0.514393326094942
-0.789531499143990 -0.519026557524235 0.586719393897447
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.70926650929541 -12.8884301715439 -2.85426909713829
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.48885830101617 11.3321192055480 -21.9779761231001
**************************************************
Configuration num. 414
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224207102379668
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02480649823348 0.382196833651439 0.118603643950207
0.820138596101108 8.90922673020558 1.310520655600975E-002
6.301976880219091E-002 6.830335315001022E-002 10.6636819130462
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73021811734202 3.76644641479806 0.276401274109175
1.52869317371764 1.52268022394903 1.62108544742225
3.65664820024489 3.61981921988301 2.96453678604042
1.49617024894674 1.54529384957621 4.23160459393412
3.90010175144731 3.86553670053536 5.54222353395780
1.42124387954393 1.67370500192220 6.90771332879075
3.76619374757754 3.70069828833880 8.16897332583777
1.44625825682811 1.68692564205441 9.59050150607887
4.49259873768719 8.42306031208029 0.145051454345424
1.74759391838656 5.89775585964599 1.54363796661037
3.90458320965027 8.00443608625414 2.92753687282723
1.79886336622235 5.95076942994933 4.11400598824714
4.75145771654901 8.56561437779420 5.50989269278404
1.84808574526347 6.01802078701025 6.69656222261628
3.91003911988501 8.00654218303718 8.20968217805829
1.81438900592304 6.04797610046930 9.60097473378633
8.57567574585092 4.37342699885845 0.297217314612288
5.81371144614664 1.69829002674932 1.51171941257680
8.06730950006572 3.77409247091382 2.84731499747903
6.03294412447965 1.76873083442723 4.33470661656199
8.65808537254556 4.23746875455325 5.54559652993143
6.06171345902599 1.69374972794901 6.92152021348398
8.02921234986363 3.81131069161937 8.22076627586457
5.93362770424678 1.82313861152400 9.69952466355686
9.12053068742675 8.77685117616712 0.336503755032865
5.74345990500148 5.99495578363277 1.18704335296966
8.91733051726883 8.68748539280925 2.95495477468766
6.41565377700382 6.19091584438338 4.20493643343103
9.20067950693484 8.79700764270189 5.63685957543757
6.09019430922327 5.94684472731381 6.62605816286619
8.81505685016617 8.46198733102974 8.32001699442156
6.65697234037609 6.39736777607116 9.40687783055599
0.556162069827000 0.622969591454624 5.63702852401304
2.95884160986642 4.64178377590355 1.58542090514834
4.45286591538147 2.85671937154893 1.53261648069043
2.24683022831207 2.33140008715399 0.358042340303246
0.935868536367631 0.788389480062878 2.93066909923240
2.96254039974673 4.52054042822017 4.18897000979489
4.43377018881746 2.71974169605819 4.33187056638287
2.53289994189230 2.36023958706307 2.80009322085422
0.525826109624703 0.674625497830880 0.251050045528336
2.88134163042701 4.60689049841232 6.70381966081208
4.60857095273806 2.88164926714603 6.81641160578657
2.18085290162900 2.38685166099477 5.59842709794600
0.836600504682690 1.03233286307722 8.26254017140517
2.91170396258542 4.59016135075769 9.64516579293317
4.48473535755631 2.88124568043037 9.61332618826751
2.38798823951803 2.59750790558180 8.23752324983040
0.786620369433915 5.16514232329676 5.43274576266266
2.63256764108284 0.210955129046293 1.51580977059870
4.88026722285753 7.37726853926593 1.52005049492037
2.45356504210142 6.76714136949657 0.266392044568523
0.851617728082391 5.30318025918443 2.84439903999972
2.72450004180630 0.193066229358416 4.27491595925780
5.12362980325501 7.58213461165943 4.19187495879255
2.83398492867974 6.74459196161064 2.91060611288478
0.736434468773614 5.13440072495472 0.341097257338638
2.82149783218918 0.266126179609252 6.94415460638960
5.00811126634211 7.41474583924527 6.87704002748055
2.70649276843321 6.65686397751934 5.46196025641311
1.11741906027113 5.28273391043627 8.17947282239429
2.74017863874931 0.205118973982932 9.54932932923264
5.10658398118892 7.40707742939245 9.52264962940226
2.64991701320255 6.87655329104606 8.22874933110793
5.10273566960638 0.762464365932379 5.68190467290886
7.44361100621598 4.75633850493374 1.40986348408403
9.15543167412245 3.21088747145684 1.64623735304932
6.62421866706943 2.47519431659040 0.284706533702388
5.31252723188786 0.840579879011999 2.90484552704535
7.60940482765180 4.82852533183501 4.14671097548357
9.15297154597811 3.20373077334319 4.28424242701209
6.74014016435905 2.67317722636936 2.91341811676916
4.87111871964928 0.817789398344948 0.149325476355663
7.60156334128776 4.80738989234489 6.78195875344105
9.13220633756552 3.25982085470690 7.00742703818890
6.69784286509601 2.58479813736742 5.67502631221054
5.34377613952477 0.837419441314262 8.30262452112958
7.77392531976674 5.00435391155243 9.54230010018724
9.26141667579643 3.37866855357088 9.69296583791982
6.80216328075644 2.64728772301035 8.34376682540677
5.22423000211774 5.11357522662183 5.43917889065524
7.79821790865304 9.09277583722980 1.31097717246438
9.57855053133624 7.80589074996202 1.69328600601989
6.94026847366303 6.86537527854190 0.309780800467807
5.84300012146131 5.75181256690645 2.78196288663178
7.19973692349906 0.484121572358873 4.49355639577368
9.70252211585608 7.85550401518439 4.23949931123711
7.49540634053649 7.50438389900951 3.16442183497840
5.10139285292502 5.04805973608294 0.106788566545063
7.40509467546160 0.604026899253614 6.99072351031456
9.54069888660044 7.51752897782453 6.71318011350051
6.99341599434912 6.85072529283371 5.57683444899244
6.01203228173339 5.58489054682655 8.16031733560992
7.52173874638976 0.689553661367297 9.61373388480436
9.54318156249061 7.59234449376718 9.78615510127353
7.34760945607261 7.60114182800090 8.46000050149703
7.29093054721987 7.28191175031345 2.17306892081015
1.22038320886222 4.26295784699800 8.15479073798628
8.08981539133849 1.19392324205254 2.68837904331804
1.16235188770483 8.35869360293820 7.98817699362008
4.87859810839181 4.40241106073521 2.93506046838256
4.62046404851811 4.82059852028934 8.12078803055397
6.67446870568317 8.80678516374275 2.97177537767651
6.68866149620272 8.82372009807648 8.41259543133994
==================================================
Total energy (eV)
--------------------------------------------------
-739.705835592558
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.309497741034593 0.768112212373476 -0.991798968399884
-0.102195392841556 1.40513807343500 -1.23049134808004
2.25756944187339 0.566164041392481 -1.71954088111062
1.38806257994764 1.03868208682913 1.29452535825060
0.190602941342012 -0.150783890336540 -0.935995661573898
2.02351700395085 -0.934125975905666 0.528442017833408
-1.28333636603910 -0.559019000710760 1.34796679733753
1.47857674911523 0.742877866305096 1.42837671514665
-6.315003706217159E-002 1.89607053295552 0.531130095291206
-0.243954281878211 0.528531311278683 -0.191340614516016
-0.166788498627907 0.747006511038286 -0.343714290817907
-4.576434933494670E-002 -0.130476834907650 1.65026485916364
-2.89800755205948 9.248409549153180E-002 2.61514413496634
-0.632931859368621 -0.206280014732293 0.323590773719893
0.762966123603788 0.659588749336354 -0.541750894244845
0.940708587309624 -0.191461626031989 1.20316614545995
1.31077393245694 -1.38427793583620 -5.512736327094903E-002
0.678602952633418 0.100316591077271 -0.620801035661886
-0.558132654988323 0.256617649352406 -0.724486165283664
-0.892956282021681 0.866950712560063 8.384369179922239E-002
0.251521300774214 1.78569652257659 -0.352853979565166
-1.13486600365863 0.421274575177310 0.480251021521787
-0.473688261243687 0.131464819061906 0.941864849908910
-4.791475674315829E-003 -0.941481205087822 -1.73984113734101
-0.559728659725002 0.433825866459830 -1.72276180884414
3.16968290650460 -1.11599670058291 1.46172714231218
-1.69346396972675 -0.389393250401712 0.632271482471566
0.437390294768576 0.561707929078359 -2.20926016512613
-1.07538136160788 -0.638596493872518 0.455806711672313
0.260225489377950 0.723287261417655 0.329978457926794
0.433049747773124 0.266709772309478 1.02188269483313
-0.117422467654027 1.29077316115708 0.540779989903412
1.51391031544069 1.85152538882011 -0.774149999221415
-9.812245392975254E-002 -0.912123595151987 -0.672865393522248
1.20000932160721 -1.54320891968921 -0.757377035643700
-5.393726569036324E-002 0.275360435931180 -3.12061027292929
-1.58076933577329 -1.62884511596309 0.721126883123579
-1.26681275561334 0.526718055917564 1.60129251406411
1.14643477522032 -0.207651669813275 0.642456768250346
-2.15041590281481 0.153586378864707 2.24745948362161
0.345420486988264 0.321222107953487 -0.109435511471625
1.00882414218693 -1.16033057110479 0.715189623797170
-0.828764738223963 0.423818567762228 1.20068790968798
-0.146431576410178 -0.551893638095742 -1.22832380973261
-1.45941701195176 -0.175785310886491 0.184614487274991
-0.657428651727556 0.680700135023543 0.214715999041486
0.806228888811690 0.361821974269452 -0.755695864619392
0.400098832544420 0.555939984860789 -0.488460578599014
-0.295784133779613 -1.80552052708439 -0.395074493445546
2.74568917356926 -2.87133662579205 0.289115980966896
-1.34782732214824 2.42495114234418 -0.771479922329120
1.31280518518432 -0.566663379995074 -0.430417550560913
1.36184336493277 0.292946247356754 0.511110950240352
0.858541467379762 -5.106382447398058E-002 0.306287283050270
4.844765835348237E-002 -1.04608904979555 -0.898111513076357
-0.711805819321384 0.376428980898778 -0.251695518095421
0.492401834415943 -0.213556190829846 -1.38710548971777
-0.202333971896526 -0.192941005472459 -0.659596375015500
-0.139458060147941 -0.437439908330613 -0.557943804979573
-0.530848757550276 0.469392578855322 -1.20802718740201
-1.53155555178530 -2.15898038700871 -0.651306210631682
8.465057737204323E-003 -0.484713107668371 -0.185989003211240
-1.73250004061221 1.26775517748933 -0.301994986264467
1.45827887903587 0.264003111507201 -0.512676816200069
1.00563940585420 0.205941088955723 -0.564820477511236
0.449782762860800 -1.07350494059493 1.87571239314813
-0.376174643580241 0.402120156163180 0.650293727823020
0.105619320779812 0.895511892084373 0.522214053916689
-6.655158118065468E-002 -1.54148041554414 1.19647951312377
7.424026939532292E-002 0.335880512577335 0.890611297036513
-2.023902854175961E-002 -0.539605873930117 -0.262513374312872
-0.121058173111935 -0.227431244728303 0.648179777994131
-9.250005982440555E-002 -1.98992068970603 1.12754740563571
-7.879516325389212E-002 -0.384034551422301 0.313773063039630
0.281281692712104 0.420903987535906 -0.573525491942669
0.480670447778876 0.251553090845264 -1.35237047833870
-8.135297529147631E-002 0.700464395089171 -7.503225613197645E-002
-0.322691273735906 1.455886314558181E-002 -0.947579676013884
-1.35840943319262 0.336855181748985 -0.469902877590173
0.353959833296344 1.68217231068351 -0.760888704566400
0.557445339490675 0.340311805231536 0.287491376131682
-0.945276099718992 1.27050492546748 0.239823338308823
1.61807214177930 -0.446558724995679 -0.401259547342490
-1.23201992720991 -1.22886087585416 -0.184067712712096
0.289780778153969 0.632556005868222 -0.332461869794105
0.978678045430703 -0.157087756207884 0.545634430146800
0.613593289075637 0.604196186076828 0.777578858544478
-1.04349496495993 -0.386349265364944 -2.41313063523622
-1.08068294807662 -1.23195297952881 -1.646459969878482E-002
0.312261330992909 -1.31276870787714 -0.732715159464557
-1.46618832890279 0.417880853648850 -0.173415222580996
0.232115894215197 -0.100092752473076 0.530979462144088
0.249735882462469 0.247116995058318 0.894541214155428
-0.295638454045907 -0.905237270991308 -0.202606090216751
-0.888517171062233 0.417905549860093 0.697202875596967
1.10907458782977 -0.146378379089775 -0.596867117418652
0.850045252997219 0.229107294102236 1.72030401740825
0.400749253503529 1.23913111544863 0.322357901106076
0.233557934207427 -0.568353914249947 -3.753985938552334E-002
-0.583725012437011 2.388969534358406E-002 0.308097749102884
-1.41652119753491 -0.913684010002186 0.371094630349326
-0.863857396871534 -0.500281029021399 0.290302578003622
-0.947688802993310 0.554906694702980 1.853808284687083E-002
-0.827914386822229 -0.424640637172309 -0.124166958411719
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.9248927496991 -18.5989803868478 6.40294760041690
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.16346596255233 13.9889397843497 -21.9275709125725
**************************************************
Configuration num. 415
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224207102379668
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03389289756799 0.389282858093834 0.106347551435856
0.820273651129652 8.91069846078875 1.302747072819769E-002
6.299534628428023E-002 6.827688304551195E-002 10.6595493373883
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.71366392088772 3.72509524818877 0.175026876115792
1.51204686137491 1.55728119141057 1.62864763095499
3.71669472741146 3.55237635674652 2.86154481276723
1.52010761494371 1.51463253834154 4.28767088808280
3.97453595554827 3.88685391568283 5.50263503181958
1.51777192917326 1.68122542936994 6.93375922904460
3.77648869460384 3.69092792132821 8.14389616525228
1.43731879249563 1.72676946172186 9.60446414851877
4.51221457342495 8.55195452051965 0.134794466396666
1.71017759072302 6.03824057046696 1.50638910781284
3.92825376859885 8.03678004206523 2.89405095605688
1.82123239183624 5.94714542361932 4.07004340469324
4.69540663358837 8.59029882546146 5.60280189405617
1.78503122679485 5.99423798374580 6.66522599811686
3.89855079233302 8.01935295051153 8.22158697876065
1.84382126863202 5.99673936463656 9.54907975767262
8.62082235511432 4.31326693582025 0.335733549498040
5.98198853024622 1.69727667797631 1.49794659350951
8.05615678843477 3.75889070343745 2.81302897044808
6.08371198772884 1.76411449428123 4.30464720839469
8.63021686070658 4.27605640858457 5.42052287157044
5.96534955339691 1.69542954023265 6.86777542296896
8.04792959057206 3.74100747072873 8.15710255867787
5.93879099094934 1.73274165018700 9.58689921054270
9.17187139400678 8.79613699911638 0.318475538781874
5.81911638873605 5.90351852995762 1.19634123512556
8.91205165565191 8.67628138964271 2.99663436852956
6.41801514277459 6.26780586858629 4.15584734739613
9.09438161999934 8.76977475099660 5.66987738820607
6.12611158086076 5.97882563054533 6.58445130311615
8.81486145649377 8.50633441522744 8.35935569179754
6.68645211247277 6.40295726413224 9.40572328406598
0.554633036872900 0.722114744895888 5.65206042314367
3.05551173105167 4.55909200834106 1.51526714041079
4.53826006667567 2.72829945900100 1.54106240098676
2.27352527982995 2.35870723558956 0.199451293812021
0.828965582983508 0.798343097770845 2.93855256508676
2.87300130661682 4.45325815481601 4.19625197197785
4.58428510468629 2.67857188496055 4.30628251797158
2.41577288079503 2.34957236079530 2.82237125660181
0.576313295157331 0.798200911458098 0.234191293246398
2.97673780666486 4.55032336850069 6.67437798432450
4.57803024914627 2.96928198473429 6.87972478816879
2.18756501108599 2.36857719510569 5.56438797327287
0.807868898935564 0.980834826401722 8.32623806549032
2.83693900851160 4.66343267747074 9.65371717277694
4.56427023790976 2.87561862660446 9.57840455390288
2.39030280932299 2.67570382485166 8.19851632263795
0.745498491808520 5.16224555590359 5.41341588273032
3.51889385646399 9.00985874010747 1.48266386511404
4.86767369122361 7.39756298496821 1.41031817402991
2.50917073397127 6.74939766061681 0.137503580921214
0.921346753955314 5.33779064639630 2.77866757526383
2.83967912336353 0.214959937329466 4.26337048366251
5.14643005828464 7.52465310559425 4.15744494672472
2.71573879600360 6.85119380984570 2.79226890539657
0.755089146703852 5.11508890060211 0.335996258565699
2.74166655304739 0.267487135458222 6.86123984178397
4.99835977793269 7.46535812284087 6.81526534736690
2.64712618386404 6.64320864997614 5.32155017689490
0.961981192039899 5.21922357289568 8.14127503278239
2.74215397462674 0.202768569271424 9.45961059004135
5.13615053371016 7.59378712272376 9.46573683390110
2.74889545290581 6.85704614730916 8.14049084067787
5.11672148214365 0.802530287722473 5.65793353749956
7.47137855922044 4.81404080925119 1.49937158947751
9.07891993508574 3.19192358176147 1.61733769942890
6.72201630570927 2.51342686687294 0.233818772082158
5.28901878582890 0.812999263133999 2.90080109424358
7.64917976862991 4.88450540743187 4.09067418042574
9.11649879341950 3.17143590411745 4.15819826428983
6.80388544793522 2.64035111737635 2.87798263969894
4.85558413493658 0.773058801442605 0.143560020196234
7.61738750363349 4.80612684705521 6.78913003857458
9.21044002637954 3.27811101658803 6.97041094524710
6.75673036318672 2.66109267411603 5.57146220487908
5.31952003018728 0.859173829879948 8.26019412498420
7.85877766782567 4.99517779334498 9.46965118631909
9.20162642522128 3.33505494975120 9.71098162707339
6.76078940114969 2.66135390959022 8.27517169925905
5.31604489448926 5.10756422233286 5.42098218000231
7.71438050897620 9.13500921493086 1.30995605267682
9.60194788734868 7.78370795551815 1.64387658427607
6.89174198527704 6.73730652340323 0.296628223162079
5.88679975684784 5.81757723157538 2.76424258363813
7.16893925639786 0.459551941238411 4.50219454782928
9.71179424114197 7.92072063011075 4.20148798303971
7.50007248361387 7.49815473139207 3.09652972998155
5.10715675873952 4.93669413289156 0.161029957645880
7.32755823417572 0.549549167548690 6.93314123359486
9.42076802211692 7.53032323955866 6.72672679049598
6.98967673995082 6.88084065400318 5.52448711919880
6.00432539775350 5.71501551305013 8.14944336294273
7.40947868503010 0.601261064492713 9.66683081093618
9.49513032581586 7.60230535628150 9.83917303674850
7.28440744492482 7.65145522054553 8.41569010699744
7.29899646460007 7.15701846860117 2.17683979359172
1.25184253144943 4.20678117067236 8.17217452910798
8.04201130128443 1.13931068046051 2.61549315806889
1.16291014386596 8.28965833467307 8.16483572519230
4.80583533277072 4.43922714652703 3.03436461098605
4.36683350205007 4.92958085415176 8.24435261941677
6.41717949395153 8.75082332047888 2.88024771054775
6.62769278315169 8.72539194354269 8.33992789175089
==================================================
Total energy (eV)
--------------------------------------------------
-739.929713097943
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.34600935517161 1.11455817597031 1.30161683005331
0.256904237601675 -0.141371255454195 -1.39072640856210
0.171996492806880 1.04975019634207 -0.281461272269725
-0.650790087194330 3.889312833307081E-002 -0.874921862450976
-0.218744357439729 7.463362941041968E-002 -2.12797699237499
-0.790196445920040 -1.22862172011671 0.849714886183854
-1.48386217570460 0.479368131883740 1.64370658564486
0.840459444987331 0.191604435660880 -0.390849735736882
-1.925049073915946E-002 -1.49806491492293 -0.304137711973479
1.37543518968634 -0.968442063798369 -1.55733040437106
0.596107752633344 -1.00592617142314 -0.993880775726065
-0.610079283536423 -1.01514398080079 0.181834450142972
-1.01932431526656 0.214563369370328 -1.05317478054749
0.133677475489904 -0.568424481933299 -0.832530824313999
2.15188808365061 0.811498877511734 -0.505903395786306
-0.718333835859279 0.708454108571566 1.23819093683772
-0.425747027169699 0.483465517606370 -1.19264745929333
-0.892308469587839 -7.831557996679243E-002 -0.560180759788385
-0.382398809712673 1.11172330097209 0.678724586072599
-1.15339350600318 0.612571990108690 -0.487275491295363
0.136799405138482 0.468721519114185 1.23769151268902
1.10019748778232 1.64592497898256 -0.190481226843289
3.536357803913676E-002 1.54056754513493 1.18193666316945
0.929023805408711 1.12742523335425 2.61708048897399
-1.97622767747155 0.888225375156982 1.712400299604950E-002
-0.306419735550169 -0.347768567770013 0.241999340447661
-2.27348192040137 -0.346102560801272 -0.918493701967166
0.941012622193510 0.556189723438384 -1.57980376115624
1.32342044437529 1.44377709206472 -0.825772990754651
0.678942125560454 4.035138307483128E-002 1.80154333204420
-1.32858959263643 -0.971130161308531 0.132845580244007
-8.721371140534659E-003 0.934390229061260 -0.372694205893932
-0.354361954474110 -1.00273124167892 -1.06530213050590
-1.39747500623873 -0.172117114235797 0.271500509781673
-0.260663840672463 7.493809000731910E-002 -0.810555228847665
0.317734536727865 2.015345032352604E-002 0.911974305687441
1.02136459417348 -1.40993652456020 0.483211166476739
1.07868976276697 -0.419899030206353 4.513712823737566E-002
-1.26805233354518 1.34763977421297 0.571727583792650
0.471041277795500 0.990405741152525 1.32055604675086
-1.15896925296623 -2.27964270257177 0.847138299921290
-1.37861140654462 1.36615620339068 0.620181983552598
1.70677250709442 -1.71824293907157 -1.17448383532492
0.970414948637239 0.158608993225840 -0.644255586979475
9.698959606771347E-002 1.75641273424497 -2.01355368541324
0.768401889671313 -2.00109929322561 -0.455558097246230
-0.820059799174815 0.861980903835219 -1.28907637338234
-0.567559558902593 -0.917099805648326 4.679198064024735E-002
0.284828528490047 -1.09589889743880 -0.552333805026697
-1.37084567575338 2.52073653716993 1.13250710358347
0.537287562153956 -0.508633002447015 0.397862189666666
0.304083541233853 -0.115432670620830 1.13593544200753
0.323399071285844 -0.358576777022703 1.31528727615688
-0.828941406530661 0.278028454826088 -0.225587540092109
-1.21813640640454 0.640292691889780 0.357437413769432
1.01780572121367 0.225485019295481 0.708913161389028
0.124341476977734 -0.343184412910264 -1.11256757351366
0.549228427161735 -0.288377634459827 0.672539016908681
-0.270653509058123 -0.840864128617931 0.343041503718580
-0.338327406902527 0.531818996796227 2.22888570228008
1.67815959874597 -0.751612973088858 -0.415614419231611
-0.974564193284849 1.36350585751482 1.19076311951194
-1.04032386955940 -1.01910272872910 -0.231412237774549
-1.59951382514312 -1.45977693122374 -0.359484967009337
-0.414082536743592 -0.706475469955869 0.155910275672495
1.32276563522407 -1.81474694681780 -2.091519166307875E-002
1.36036893815109 3.502071886582103E-002 -9.215656790314193E-002
-1.36599251383893 -0.621293338898661 -0.695894045787975
-7.074578312221329E-002 -0.151409682339981 0.592041216086823
-0.244072048828704 0.148750120632496 0.817444587536267
2.927280478035438E-002 0.827657175300617 1.41551980496240
-0.873144310932879 -0.613026697734500 0.517526747025624
1.73713851601533 0.610324001624513 -0.247336471621965
-0.252965080709066 -0.271461845569179 -0.754769379192941
-0.357613758461675 0.349091194658595 -0.114960369992292
-0.790784101568487 -1.30648702040556 0.895780820534810
-0.513990961377309 -9.340642129094424E-002 -0.824532024639810
-1.58824162179663 0.568661207660825 -0.121170107113318
-1.927626388191870E-002 -0.303272605982298 -1.06483347984531
0.767042126530810 0.679782703011519 -0.705230885985548
-0.650648391858334 -3.894094112314981E-002 -6.159016519866251E-002
1.77932751069785 -0.201553428845064 -1.08334000345657
0.163254656495795 1.66759187940185 -1.624708711609536E-002
0.820771245784087 0.711659893948010 -0.507092343393753
-1.08813921836709 -0.719593529453520 -0.396040624016623
1.08054979931872 -0.243092950757271 -9.475664344575638E-002
0.806032736282826 -0.581536392170261 2.47455791433928
-0.327504942051093 -0.775339032315220 -0.780917628982847
-0.633552529928498 -0.566285414204781 -0.535559683006780
0.445702655877004 -0.124257917548365 0.524230712389851
0.590581915285228 -0.543935934169386 0.159963741026932
1.06879858285007 0.293569994297657 1.37001636716039
-1.13143793106931 -1.34751199973604 -0.687947077298864
0.561647300134560 0.296398155369561 -1.39083047397671
-0.256408888325830 -0.332619191939410 -0.267264440829672
2.15795564814847 0.366851504418218 -0.252035192961361
0.945329271493714 0.645610804264446 0.800753540258084
-0.156405568149146 1.67192958218878 -4.105383326891244E-002
0.315052722582420 -0.490129746965918 0.180009045309205
-3.771907312056561E-002 0.135566884360207 -0.607411211540806
-0.246255463081429 -0.333623706165741 -2.717377779863656E-002
0.971517910000523 0.442501042601796 0.235825823392238
0.332195879175275 0.654446691758284 0.298518937063704
-0.398660489799166 -0.713823895200248 -4.152466514080059E-004
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.5083054147882 -16.3985623260552 11.4600998066742
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.5950365718173 14.4363497702855 -8.00994127895126
**************************************************
Configuration num. 416
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224207102379668
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04147921390406 0.392607382123896 8.407838509065703E-002
0.819734978448859 8.90434168463854 2.175846527750081E-002
6.300692856206778E-002 6.828943638274142E-002 10.6615091942474
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83372488279345 3.82390245771959 0.166389293144815
1.51678775216944 1.59023637052840 1.61764768087142
3.72935315208475 3.55726594282788 2.77376322712596
1.53578416614619 1.45094092082772 4.27049611331044
3.94610979107079 3.88925845316971 5.47393880720808
1.49422170809398 1.67625710392720 6.92071280304563
3.75173428375482 3.71219269497339 8.18312185347688
1.52218983444628 1.74575002570919 9.54627840926579
4.53155828255694 8.58130995715146 0.129119958549799
1.75475691399078 6.06788362342452 1.44613397391501
3.98050192289442 7.96813148104909 2.82094981420435
1.82354073785848 5.95204171631503 4.06376947417692
4.64369841966468 8.53952506195687 5.58721032835483
1.80188915144662 5.92486406732563 6.62721586577085
3.94286467279466 8.06326589749690 8.20557231829165
1.84389535844186 6.04902932796688 9.54454543157408
8.63314143291738 4.32189546900758 0.207491889786394
5.98789676043137 1.71090180097373 1.45582875880817
8.13300221634867 3.73985370175218 2.82770804948482
6.01080726402274 1.80087062494531 4.27258841251060
8.64692292981232 4.34141360892387 5.44862173944583
5.95348525649350 1.74473462661722 6.84839202460149
8.10827810637374 3.81404236730889 8.20985081069261
6.02590706188210 1.75496604999635 9.57784465700510
9.11427996962319 8.87452841339335 0.272352886321741
5.94669647584009 5.80523293119906 1.19158546389398
8.86530312798749 8.62997858408647 2.99496515177350
6.43324074636464 6.37443744449305 4.07615927117057
9.13771841574060 8.81020208435045 5.67590442429675
6.20824663578790 5.91352429061809 6.64173572924777
8.79557232414054 8.56364697530248 8.35174667505732
6.69471116155550 6.48010666413325 9.35261115257188
0.530102939390581 0.741347020849472 5.55686757033721
2.93786514446432 4.49676218539778 1.49665614817556
4.61616724158806 2.69693014101498 1.40192569094864
2.27599869785033 2.30193444907776 0.212610410718962
0.908370263342750 0.731602780344484 2.98147523872684
2.92202028896211 4.49729109578113 4.18648700853840
4.57971586735685 2.77431826042248 4.31485987198412
2.43373728550777 2.40862740251066 2.86999647807579
0.441204050139965 0.753025106552675 0.239258337051538
2.94399302475129 4.55077563499723 6.80221907907591
4.58619473503910 2.97577727601905 6.76578564042561
2.24563781349750 2.41957545971514 5.54111495297623
0.724433379720864 1.09320192064329 8.21172414362363
2.81637531121399 4.54608831343015 9.59939238053808
4.57855683273893 2.89211224075298 9.51099104620767
2.33457358091033 2.64619545523674 8.20492629107873
0.827322187902323 5.07985509428875 5.32961975216670
2.74692029798019 0.216561098487028 1.56983965063793
4.93898548626775 7.36589908601931 1.36057759419554
2.58495415700152 6.70179209279848 0.135485969050137
0.944401608515009 5.38979937405792 2.82135712929736
2.77969436799619 0.199906326764568 4.21891777705261
4.98884286710269 7.48192851940109 4.14082315017781
2.73595143278538 6.83775846036773 2.82578110537368
0.763730255078012 5.14719740639747 0.311251794697708
2.78807210597326 0.202201030827967 6.86770449431374
4.97451330733613 7.33071380279218 6.81975881514211
2.59301097226968 6.70848424116526 5.47075353260821
0.941561372397841 5.20303793867160 8.07970615608207
2.65323626848435 0.365953017020339 9.50847022661104
5.04600416194161 7.63658351970430 9.47587618338168
2.74813928434023 6.71861797191475 8.10769976316313
5.05224016900848 0.719485191428539 5.71289510136735
7.55397577694515 4.66106744523611 1.49305153084164
9.15972330043451 3.21236246169370 1.55621089538696
6.71263481991430 2.40932454566376 0.173402669175756
5.22745723988218 0.893779870894085 2.95250958313026
7.66700601902410 4.91061838869654 4.09319847766288
9.08330768319609 3.22726824006055 4.15309637772545
6.82329448195988 2.61243745700151 2.88446598178049
5.00706503063864 0.793696263175401 0.208985633828133
7.56548475530952 4.77762080699687 6.80489180182443
9.21629942891503 3.34390369199128 6.94108551589277
6.68399415120394 2.58490765049984 5.59433306971825
5.27606141491492 0.814662020746283 8.19042344608454
7.76083236692800 5.00139897899309 9.51868797688709
9.15078489811022 3.27290291322096 9.65298633143933
6.74507444840517 2.70654410566719 8.12379408640679
5.28996504281088 5.10632423535409 5.41813752127282
7.85713733456486 9.12803689740598 1.29835012117786
9.70818374008842 7.93096328249796 1.59693933662513
6.93698819543312 6.72328854601054 0.260099160905556
5.85006956023866 5.72856887201687 2.78286839983126
7.23167331185743 0.455444526539359 4.47277165214888
0.792295872955468 7.52989111892723 4.18656935128729
7.57274644631314 7.44653127447174 3.04442596589145
5.03932245159161 4.89626611601684 0.148254680005328
7.38729576486712 0.563638515258995 6.97747214848180
9.43821649256368 7.48808764826056 6.65337417410778
7.04647113796704 6.86772028005025 5.57779088402978
5.91301352874946 5.63170442206848 8.23246443223638
7.38424252279801 0.613756790662958 9.62514794963288
9.46759479733956 7.61858680658333 9.86924301782266
7.34983501410841 7.59698802909930 8.34247594203921
7.24207834858061 7.49084843125780 2.04834322771809
1.39341302681601 4.24077647604245 8.08647123885811
8.17578819315235 1.09079506399085 2.64614346963933
1.14668994343972 8.34352620938062 8.06493694781371
4.92817528464553 4.35426025872280 2.85062030167579
4.48295035927193 4.83776866353459 8.38051154706788
6.52572185826201 8.88537811951050 3.00771753071538
6.57286221215026 8.75041511714403 8.21771393640820
==================================================
Total energy (eV)
--------------------------------------------------
-740.669992132625
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.52428365721123 -1.60126843006177 7.897506925665851E-002
-0.516536435535320 -0.370064453254166 0.127996508368391
-0.221716558906158 0.905361951396371 1.14467842139322
0.603487054135207 1.69836936744575 0.425916856827245
-0.310457752540380 1.11166490484645 -0.494495040830520
-2.088082074017894E-003 0.796422943805743 -1.93486447797602
-0.845051434181491 -0.190912248205937 -0.411546146434086
-1.10949317762204 -0.991421341765677 -0.172070612832096
-0.106551573133452 0.774917386843613 1.29778954007555
-0.703490191490890 -1.04154901078123 1.94115800359685
-1.28383501253495 0.375483104400556 7.786962702511926E-002
0.611396057907517 0.680096119941854 2.26508056077660
-1.13018697786540 -0.710727716556051 -0.459403322960117
-1.02741351820071 0.279260869860806 1.34490777680901
-0.546155354584137 -1.75027899464407 -0.836009065718606
-0.330129943248176 -0.829450526299424 -0.411338667027781
0.962876042831817 0.157514918266879 1.69187198202705
-0.439805930221676 -0.912569100224846 0.665494837841592
-0.320301419852499 0.453048469162325 0.784018939737039
0.236171167360473 0.488408482384120 0.939781766909823
2.940524431193664E-002 -0.541636762001449 -0.167252735490081
0.134388112210389 0.591740005473436 -0.641237919982970
-0.643097374463262 -0.371268755257195 -0.629969145721896
-1.66955600115675 0.541643300614543 -0.707987195183756
1.36057671195486 -0.888047543703763 0.697985201289415
-0.982001098653332 -1.02285362353287 2.491149128991063E-002
1.99132417753218 -0.327199184401150 0.458468234935624
1.65444763920736 -0.534727476440758 2.55977451334679
1.44822408033177 -0.431749494329431 -0.605583222959686
-1.62959812793688 -0.116768793844792 -0.142953779250616
0.705449357555227 -2.32633912644813 -0.800229112342909
-0.150828687447128 -0.257347054549959 -0.858731831693169
0.686718216295625 -1.394797076876901E-002 0.875668259118400
0.331924611013022 -0.118966487837550 -0.383061002024676
-2.24371118110873 1.66904574058895 0.909165898163001
-0.219902011115956 0.163644566819398 0.541542333469986
2.884994038297341E-002 0.282704762693432 -2.19333406670529
1.31634678966051 0.225798699228137 -0.174056130827315
-0.547996313055315 -9.238257013220269E-002 -0.713872319931939
-8.273216748023898E-002 5.044740250455492E-002 -7.932836587609236E-002
1.42280202413754 9.889087202829877E-002 -0.392971366773147
-0.461183963779876 0.563567899339431 -1.74378093646036
0.159783482371820 -1.27518610453363 2.13677712866500
-0.653827367406550 -1.73331282727037 3.698103265380978E-002
0.142841073160369 0.145057280454420 1.07249810269915
-0.263459518649779 8.217269713317819E-002 0.540376073542518
-4.452256288565880E-002 -0.781865994653840 0.108401869977793
0.873493333253218 -0.440397459129582 -0.144822440020309
-5.749102367871630E-002 -0.265814220813821 0.947049351630263
0.695532886297251 -0.316995259138345 -1.39925846789263
-0.457788491135900 0.553208783489512 0.852832633366476
0.680977206794549 0.402567309895689 0.290052220567993
-0.246664035094005 -0.442926759672992 -1.76192083589291
0.728387564802016 -0.120132384788084 1.21668371043547
2.34805582807155 -0.518197844790426 0.249861274212901
1.64498450314701 0.251221637411021 -0.676422479321660
-0.450114759786908 -0.788535417075836 -1.46998994636346
-0.986894788052683 1.05300226510104 0.657996893170995
-0.313299064378257 0.970420187840354 5.770799829447941E-002
1.11180045993883 -0.357966477290984 -1.73479763954498
1.19713972507110 -1.55429901251384 0.647291567138194
1.26231226063250 -1.83684123270037 -0.139475585573502
-7.902973622339583E-003 -0.454409847297525 -0.322858553866012
7.346723613618303E-002 1.93909462022344 1.44404574482074
0.767407755774899 0.191821098252016 -1.16764426175591
-1.63936276066188 1.32499617138985 -1.25261567003760
1.20779854121837 -0.432948720045495 0.732184919565118
1.01456604189532 2.26936599235694 1.832021078332921E-002
1.38273464598876 -2.03876397284222 -0.471519725221276
-0.727516778761331 0.617429213930801 0.446446349330395
1.00495861041306 -0.532396757795300 1.43011940340789
-0.533190298507464 -0.229411288371445 -0.312409807906539
-0.988102571103389 -2.06415257834455 -1.64703918082999
0.349627237392697 0.505399083098003 -0.543307733076834
-0.332803698709559 0.462755254422763 -0.654029871267899
0.379300212436300 -0.547748599556884 -0.599056857787714
0.416762427248860 0.720372560987875 0.876071867036817
-6.496352521938616E-003 -0.282097737714283 -0.735824248819790
-0.376987207377364 1.21493404848939 -0.830268678231924
1.14528577058278 0.338308708176389 2.16974947000635
0.109226470762546 0.405978086928066 0.820161681763095
-2.40043129813147 0.734195521834429 0.900836448498416
0.524277795258875 -1.04259450384034 0.779362705965993
0.101571609632709 0.187107951893269 -8.501046350541092E-002
-0.398033979488468 0.307797969792169 -1.79839966283661
-0.899452797754764 0.266374398270754 7.532572364247940E-002
-1.73924796500933 0.382275883908411 -0.709571934530462
-2.02272138100377 -0.263256301609101 -1.79137073847835
2.95280973674844 2.72068945775077 1.14269414327325
-0.438967100292413 0.585480287003944 -0.705154644896449
7.077859246385598E-002 3.408406579831918E-002 0.917650901408628
-0.380379470985084 5.159889955762208E-002 -1.42246449397533
0.914426989807842 0.656342471223985 -0.710045620150934
-2.635475825971068E-002 0.405728373709788 -1.98240045627204
0.114755069448280 0.140775470686154 -1.32844410270265
0.958975295187723 0.238755052452369 0.164407093034924
0.934136135322988 -0.241509680443816 1.61774766198752
-0.856385303854626 1.66788397664602 0.147055041944974
-0.127738418501951 5.532095350142897E-002 0.184599367866190
-0.323531560663141 -0.468502248613616 0.167459371381649
-1.19495638271684 -0.703883946518401 1.903181971451074E-002
0.479784734789279 0.412929884936931 -0.354830810770187
-0.871023562495326 0.953216389145612 6.893478538552318E-002
-0.458530898566246 3.040776757838914E-002 -8.066969435109989E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.1885627721610 -8.46129169608460 -9.23842933846448
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.32653334185231 3.36874221895533 -13.0963652173349
**************************************************
Configuration num. 417
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224207102379668
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05107608153449 0.400251527271830 5.351999584356764E-002
0.818498672103624 8.88984651168805 4.016630855573135E-002
6.303048829135090E-002 6.831497136231897E-002 10.6654957759789
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81418234842017 3.81038604824567 0.149762264657011
1.52293993236990 1.58280223376362 1.61652929846806
3.65437985600913 3.57611844072604 2.79207867563058
1.58372378073345 1.48499507912428 4.24279762676775
3.95543641771420 3.91980672239363 5.49661262726492
1.44263615138455 1.74217448496702 6.88644564969632
3.76567577418337 3.64480164507298 8.16017093303516
1.51265296435005 1.65694510354537 9.54703295605210
4.52868249971053 8.54599715819279 0.195783445749185
1.78329172927350 5.99410603465920 1.53812845898849
3.97985945093051 7.94008135611348 2.77019985395597
1.89995069772389 5.90450267448724 4.17048390415467
4.56568942440315 8.48440685897302 5.59812680218543
1.72592580067751 5.92356856506538 6.66617924639614
3.95456714700406 7.91144691851857 8.20019130215161
1.85782536115585 6.10889430098940 9.49804248637327
8.62101016088906 4.33132413076789 0.194589188514318
5.95781200892789 1.72249925377220 1.37849620113696
8.19533464624712 3.75383340420649 2.89315374590635
5.97210450992923 1.81128721049431 4.27616652249352
8.63076946065336 4.30640619196843 5.50668598437134
5.96861857515208 1.76784335101259 6.86384619332966
8.01613537327317 3.78734415589135 8.25717190210062
6.00948408743954 1.80044735459624 9.60595141485409
9.11691729557752 8.90237897482825 0.270071765928095
6.03220747671119 5.72344783249399 1.21695705799588
8.95454312685705 8.59723366796769 3.03633164378793
6.49929293356567 6.45619289181775 4.05896154358943
9.29199760325995 8.79699599174221 5.65352990718016
6.18099613726122 5.89185351476480 6.56612668769900
8.79732200842606 8.48807610561902 8.32095330701392
6.71986336777891 6.48012037269622 9.37148468103068
0.632964147808807 0.642840789986617 5.55907061690783
2.77997099965506 4.49602664044763 1.49935737158503
4.49662277383184 2.69907737695500 1.36714735107569
2.30170054217540 2.24192867000098 0.267978166746797
0.942597920796530 0.699694074932520 2.84137030207512
3.09996415963515 4.54168770003811 4.16743348517035
4.50319611472746 2.78346317253253 4.29385595760486
2.42229412618514 2.43864029185731 2.86781006899268
0.500826215807915 0.812742771178107 0.216804720834440
2.92926686529386 4.54648837848902 6.79558694889725
4.53516490444726 2.96085518613384 6.88602806526221
2.17825703268560 2.32976119967824 5.51814095170555
0.719465987297462 1.10209031579047 8.20104965328301
2.78699014346532 4.49372773186012 9.60898578867483
4.64909970278782 2.82056580138075 9.52314865392192
2.41949653864005 2.50861964521397 8.17582777640562
0.922555094125641 4.99363695504858 5.37492766355461
2.84630181038478 0.281092555205234 1.50599776172602
4.92881607795096 7.36972170895945 1.38962345276459
2.57005643952653 6.73033289344634 0.210013205637773
0.990209652886663 5.35190512493193 2.79326152664720
3.56398763300304 9.02924207725420 4.36080636145806
5.03902917974251 7.45211470959908 4.16924202055447
2.82846767654339 6.76076874320440 2.85716408043234
0.719799534047326 5.15491553319277 0.169858899401906
2.75192796014733 0.211146815425413 6.97218964130242
4.96023797481994 7.35665773604890 6.74785566892994
2.66541677203018 6.63996580262990 5.46584109731997
0.995228899969547 5.21897705057950 8.08880564854031
2.76595476605409 0.238608876165087 9.56124115880725
5.09138320069874 7.53243118735103 9.45072807162257
2.77563405707983 6.82381042531992 8.18410121888532
5.09750993304085 0.708433346729462 5.64864167813368
7.44612392107925 4.65862481836337 1.38943591513441
9.26632389202032 3.25806890111792 1.67142760270008
6.75439495870479 2.57748180079916 0.177209605243306
5.33106941387888 0.871574010830745 2.85569153838907
7.68033398454525 4.89494481313469 4.09910652478420
9.13002175045651 3.19094694885357 4.23314767578502
6.80657702556955 2.61669186722621 2.88458783980168
5.00862443378974 0.700703336337849 9.102775910087679E-002
7.56076156966295 4.80738609597262 6.75421222971944
9.21409549376031 3.41442454019237 6.90713015890710
6.64787216457233 2.55446031142367 5.59406686249946
5.27638324403804 0.878131713613495 8.19096776413297
7.69563318706517 4.89996509074361 9.48873125398960
9.11806310922676 3.29988692415857 9.60248877885360
6.73807738098236 2.80085305274536 8.30091856820956
5.25852398916220 5.14181789001605 5.41783775875891
6.93639677013640 0.341741737843514 1.28121488865921
0.725889337656782 7.52911829984279 1.60811150905580
6.93000971487597 6.77584806825275 0.262792240868799
5.87546982248793 5.75326076169097 2.79015790774473
7.24060633951651 0.498657419023008 4.50672629332210
0.714191117504922 7.48789043824660 4.20617144730677
7.47905012273329 7.50434959468198 2.97444761294335
5.08702392968971 5.00389148031336 0.138676582681768
7.41555513397342 0.602840833030277 6.94365436285351
9.49176174840079 7.39159836541503 6.62824763043796
7.11295843559334 6.82612181277162 5.50550300823988
5.99799136563238 5.61603049324604 8.16072809368607
7.37596605941394 0.656148764079231 9.42674124033011
9.46323691225358 7.68745936400875 9.83515618377471
7.45652845357418 7.50422798379842 8.33643083056728
7.29067575021335 7.69076275718075 1.92766364426793
1.28706495726875 4.31162389976335 8.26335161078599
8.18137173738767 1.13737099711981 2.79836523392720
1.18648131743701 8.15832954351274 7.93130617745613
4.94493078035191 4.28007563226622 2.72103467134007
4.55676506592989 4.87937695384165 8.39256112635787
6.59808414828331 8.85468099310058 2.86717428342488
6.47129471005454 8.85374567752013 8.26097380441494
==================================================
Total energy (eV)
--------------------------------------------------
-740.421629079825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.582081356356444E-002 -8.466691534447623E-002 0.446853408693994
0.526978714466989 0.512222312767134 -1.36407555623439
1.82476569595753 1.33083637061018 4.460522816412693E-002
-0.971845300991747 -0.823875330912588 -1.72269254898542
0.932136886301563 0.702045323074653 0.206217092788612
0.510221746273709 -1.39138936330038 0.597421337669507
-0.859963940114615 2.46711552732062 2.21017723185955
0.561161063303537 -0.243148399768326 0.126304989245390
0.618687956935497 -0.658505703334886 -1.25532579878024
0.509945729882062 4.667893384306965E-002 -2.17821026402556
0.580968896437330 0.353414461936332 1.12267825797663
-0.437595515081669 -0.271275682974476 -1.46439430087331
0.741440260154328 1.59893513318773 9.850972943699114E-002
1.42717610569919 -0.574829110362475 -0.638729920320407
1.91913523741950 2.57825014241845 5.178225081472066E-002
-4.383281793305055E-002 -0.927481383483975 3.17317181503330
0.791600108603644 -0.102783764340400 0.508989901939248
-0.940315160272270 0.873027029406250 1.95011694709390
-1.90591413733482 -0.371742901447928 -0.173444538349846
0.389316206150077 -1.44338792297833 -0.113760125246099
0.656388789736401 0.396977240006780 -1.17589502735913
-8.971975261066718E-002 -1.05154256341869 -0.667545255444664
1.27105681128521 0.706894363640980 -1.32962522970291
-4.000766073598721E-002 -0.169718509757384 -0.891873712577537
0.110718298139232 -9.853770201868994E-002 0.672786837618999
-0.137549732946474 0.551761977446269 -0.260234571650167
-0.978662681605440 1.73938394905813 -0.270365062288467
0.312693647501159 -0.631646712162569 -0.450268694132955
-2.70221498590284 0.242063819582580 0.287758554428944
-0.176998966636745 0.947254547205960 0.765977248473803
1.67528607561627 -0.179602430996309 -1.40245594825024
-1.55000983662182 -0.622075345807308 -1.91091479193977
3.690372875507155E-002 0.763013239574016 0.574139093086818
2.34460610881916 -0.830076801257551 -0.728167829690850
-0.533001149257575 0.375817933669591 0.192020964084477
-0.557714648789241 1.02707682447531 -1.91482532528532
1.13445209489022 0.236960844432920 2.32074119687812
-1.51342273193003 0.848574571371378 -4.870203704297416E-002
0.495705276582908 -0.540385650572022 0.113549712081583
-0.745443340957559 -0.946188121104878 1.05760545477530
-0.702824113819398 -1.53658033162412 -9.176632521740423E-002
-0.116323945456095 0.342955199660044 -1.09167052983445
2.05753652015061 -1.82639287863567 -2.14123168640122
1.37934266726177 1.06476302644525 0.518508615043787
-0.770445909689877 -0.575335483625707 0.808040536430325
0.330826824388853 0.311072423820383 -3.519585586357749E-002
-2.27327866076115 1.62389654916746 0.192604454043467
0.363246954469358 0.715205394891297 0.586796862728512
-0.930166180289761 -0.406129746874105 -2.688549495937658E-002
-0.528720887323702 -0.545155770614068 1.14675998946925
-0.138617499191938 0.122196632192100 0.744223610136100
-0.205165074425769 -0.722363266599306 -0.919030660761231
-0.895590350256905 -0.458028304711901 2.55883351367271
-0.284731074690856 0.683470010604549 -1.62373956896025
0.844773335658232 0.646806874685466 -0.540428528578887
8.825358478912286E-002 0.305878983155429 -0.175585192601179
-0.245415870309073 -0.414924648217283 0.427600954061955
0.288529157179051 -0.114504883525525 -0.935813374840049
0.401559556599509 -1.11511944248928 1.59498175300084
-0.157630673369711 2.594030055592255E-002 0.373015878501907
-0.433587536604915 1.34099784688536 1.34527497820729
-1.66851592297495 0.211412595858844 -0.986567876295720
0.502082161826001 -0.451962557675469 -7.889172116974898E-002
-2.06184317988250 -1.75846596113258 0.457579702254341
-0.961616819843624 5.778511347682245E-002 -0.459341130315956
1.27503319013138 -0.246874817703944 0.737533399809467
-0.801786853926029 0.947480956253209 -0.889016705765327
-0.982567892997403 -1.30295424878270 -3.555258794978032E-002
-0.863237796226555 -0.570837107779507 0.431071607446155
0.286010509274816 0.246568884977042 0.285738864398819
0.363377458441846 -0.512501682557039 0.436990131047785
0.381237733665964 0.964540859947887 -0.105951133179819
0.737284551935583 0.504294499278842 -0.194625668959376
0.519938011724760 -0.492420028785846 1.288453690338811E-003
-0.224938692372010 -0.770814101311085 0.516744768917651
0.648630974622064 1.57290792885937 0.133111423510907
-5.163255687447801E-002 1.12429277813297 0.347442911848121
-0.251796833497592 2.32804354895650 0.628811230223814
1.32385415803682 5.376320568242329E-002 -3.274128958561120E-002
-0.465780069284374 -1.49912243896203 -1.66455444381552
-0.475168933463101 -1.12790274669213 0.752780377847948
2.70783855980149 -1.35813299896907 -1.88568335364046
-1.26529559211907 0.241183705943575 -0.741239310169537
0.523916485282965 -0.297108978355371 0.454071939822580
-0.391159587404051 -0.262668230035641 -0.456606051888608
0.481449260724447 -0.866922273971515 4.587974544178520E-002
1.10770753595531 -1.39427782552294 0.514555505105501
0.561565489971246 0.745214136668578 -1.66481609988074
-0.867370353908354 -0.883323021884840 0.238595249301125
0.594635184519749 -0.515324494888273 -0.207969594214722
-0.957708489968594 1.18125961260786 -0.639882645525095
-0.515329238444417 0.327476000790189 0.643345358976193
-3.200657289467897E-002 1.06725888099825 -0.400572124370382
0.561435074446585 1.14619049326901 2.90233223024683
0.826402208120931 0.133989041128698 -0.319515690846597
0.144651934707919 -4.412759671985216E-002 -0.109329502504865
0.161153814392148 -0.879611961634413 1.62740957977659
0.448865806909964 -0.902925645442225 -4.973755982429202E-003
-0.380772392298216 -0.968647224438798 -0.603294293808702
-1.28728738927052 0.538369471608728 0.868955844449968
-1.42165387714360 -0.368727758333001 8.686012920292703E-002
-1.06446381843216 -1.51304736020930 -0.345845420814070
-0.544016541403087 0.651644205964368 0.648493124907932
0.190523865801902 -0.859529015636079 -0.205035711291393
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.6303234670493 5.14969730323904 3.32020275832258
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.43077091418078 3.52535091387225 -10.1580386956720
**************************************************
Configuration num. 418
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.226595274786660
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05719706316441 0.405523370488163 4.268559795013654E-002
0.818243093417890 8.88651308144095 4.980021345436525E-002
6.305292763035286E-002 6.833929201797177E-002 10.6692927745716
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77530210639353 3.78404664280896 0.136872545501679
1.54372772263954 1.61029445423508 1.59678877581482
3.65365970615160 3.64248333398001 2.85355273139599
1.56808762426515 1.50020834088316 4.20486783981936
4.00499414311643 3.91459890661631 5.47065075193981
1.44057789148117 1.74371349857065 6.90366780355703
3.75989033132874 3.68338575245613 8.16117031358956
1.52379985663250 1.66809973146324 9.51460219277538
4.54359656293836 8.50647130415864 0.211995503311560
1.83454825926306 5.97245809070782 1.56625589498369
3.98403116264826 7.95274912622308 2.78591468198961
1.95455435098430 5.89062492095481 4.15567610374111
4.52854695226211 8.49373226613743 5.57191413691284
1.73319355156504 5.88773988219884 6.68058349087676
3.93933029106060 7.90629610298874 8.15829543385181
1.83460295073617 6.10733341550635 9.57138073551832
8.64953154395481 4.29931243361392 0.189469491061729
5.94170305249063 1.76845344784246 1.35272943252129
8.17184335025487 3.73472734028232 2.93142932949227
5.98382058116910 1.75723206554889 4.29002689868497
8.61843884909178 4.28392127111376 5.46086076766214
5.96040601253689 1.73423382251594 6.83139040932977
8.01934366543169 3.78627691230432 8.23300643000916
5.92596550248743 1.82716494077193 9.60363411436631
9.10871183323575 8.91298151377780 0.268239018427990
6.07073519036129 5.73563829663059 1.22123675248629
8.92119634792991 8.61278505282016 3.05903994499735
6.50913667979378 6.49800132963640 4.03762733941955
9.25956501127823 8.82091107384432 5.71760570475457
6.18710422453797 5.93182431019500 6.53981130991863
8.80442479429592 8.43522764898651 8.32855649885028
6.68520320071835 6.46810809006437 9.37153605350056
0.654115290876592 0.660180357898866 5.65023033359345
2.81429388333998 4.46000533587376 1.49066501438430
4.45373909414626 2.70995782198055 1.40822675609831
2.30345871111882 2.25748908304108 0.205137996966937
0.916020478838205 0.653452009118787 2.85545437004099
3.11358897950461 4.58355452013303 4.19419805494831
4.46859211141415 2.78051159246500 4.30809399263940
2.39683821557128 2.47296507318792 2.92000641181692
0.463760377880998 0.796676925451015 0.209009571603830
2.96733145312564 4.60779201531413 6.74457981421253
4.60225356803889 2.91783556821641 6.86807147994391
2.21949568998453 2.38713861731958 5.50918009752670
0.735785081684861 1.11613271690764 8.24921064812689
2.80788682816101 4.50797402480355 9.60080392943282
4.58996088768539 2.86777773112441 9.56740863568117
2.46216310512748 2.50996697314731 8.13973234395062
1.01207644304328 5.01901325784456 5.39664671614446
2.82348625750129 0.300415997568991 1.49275484709958
4.90525499977457 7.35980500790067 1.48440833097351
2.55580299619811 6.70500944135007 0.221374978081844
1.01330540565686 5.33429414077900 2.87971899675488
3.53307509912801 9.00900606637030 4.31749783729714
5.11167584365119 7.41195898164237 4.18207859397621
2.81213376777676 6.78142100940671 2.84530038853411
0.697766570510891 5.14790997032128 0.136957140975326
2.71995112232911 0.202322199412513 6.94594697696659
4.92285090509327 7.31068129025088 6.77832222865589
2.69908218514075 6.61661236928901 5.48046707714285
1.00495970774379 5.22613089951857 8.20944473579310
2.73589165245956 0.198232352325768 9.54979065509497
5.12359269209503 7.53772833923342 9.48643240593725
2.65798922367366 6.87685786386713 8.22522974355858
5.11999348636667 0.663638658080056 5.62765165465670
7.42935535322683 4.61885551235872 1.43163077147487
9.26651118114649 3.33822005111355 1.65366407184461
6.71447889150164 2.60751869941112 0.182030469370813
5.32749951981708 0.900636244860869 2.78986072648723
7.66564202253571 4.87497990349223 4.07981086046311
9.16391755619976 3.11278568875584 4.23511479017426
6.82614441845697 2.66666274920867 2.88430663435359
5.03672837733216 0.670431297756479 3.646880543800916E-002
7.54996386518458 4.81986860351449 6.77764548295548
9.22396053872882 3.41863520113456 6.92034785792754
6.71534364469716 2.62764110336859 5.56384327472651
5.31405244269812 0.877999672011534 8.20330239697624
7.69726747679538 4.99845439699236 9.48898307181091
9.17506633565553 3.30078277884477 9.59130255196211
6.72289886581764 2.77372637512988 8.31874477582302
5.20850530005236 5.06307587312077 5.40938630544200
6.94953646008162 0.318559335616091 1.18252716612420
9.73945704727130 7.90378253782758 1.57939939652127
6.97044372944523 6.78393655106551 0.287034836424795
5.89770459006850 5.70238095313773 2.82719987766201
7.24033020757886 0.503962546209628 4.55355422827900
9.72658820495860 7.84242728291228 4.28785518056272
7.44383558330241 7.57220187231717 2.95708166768462
5.02479901443180 5.00848967783085 0.121973498612152
7.46253598680660 0.589892389625044 6.95440236882864
9.48113324473664 7.44437199305068 6.62459094241624
7.11565630511728 6.82451160743594 5.54942201299687
5.99444036371625 5.69749612837335 8.09263809712789
7.39140328792925 0.669281513237240 9.51555550747073
9.52748751766182 7.71005042010238 9.80327337652737
7.42559149428208 7.55207059435296 8.34478536556612
7.15305350833181 7.75199810860792 1.99717598312381
1.44573372890156 4.36645488796596 8.28603811516052
7.95283720005187 1.08543489515406 2.65376234534946
1.17668738331332 8.28610388597295 8.06708556104728
4.88418210271991 4.34795632788090 2.85380166716339
4.53078352366911 4.90934357055669 8.31469275717634
6.78998426967136 9.03145531051441 3.11889307956799
6.52763791299263 8.76453824430514 8.31062654895412
==================================================
Total energy (eV)
--------------------------------------------------
-740.616157252200
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.308746889253322 0.271045320254514 1.23927053197895
-0.714861305012817 -0.505660149075599 -0.755490773576557
1.11428708083335 -0.448547278259611 -0.913029356261780
-0.674176250484726 0.129515901691349 0.425707076836418
-0.262708155806642 0.268817806724646 1.71101820281174
0.825074140478835 -0.971558798063632 -0.559376140538470
-0.113239880924070 1.52864202144175 0.412187086696656
0.780354717916905 -0.573830091220841 1.84062293223507
0.126072566455877 8.795858255676824E-002 -1.91576910652175
-1.29291454347151 2.149059095582571E-003 -1.71867859903697
8.328002589353041E-003 0.599909848608192 1.18853101805082
-0.845155221526876 0.561100623259889 0.608939206608041
0.796960086647271 -4.567703965090356E-002 1.48170018678056
1.07869684025614 1.15511027178289 -1.285258217003227E-002
0.950611803440680 1.32345853309838 1.60286809494203
-0.690587856720002 -0.571874030032663 1.76039609708692
-0.181473806639021 0.771649984043521 0.875355917662019
-0.160883333697212 -0.656970325269311 1.94580443159311
-1.19629207041938 -0.346925802123142 -1.94571943706668
0.186000452170714 1.52856141807072 -2.262514274735672E-003
1.19303758261311 0.735289174897743 0.768630569753467
0.852372217356613 0.266150840891377 0.139953637480118
0.602261413557361 1.05945811127555 -0.271181668557820
1.93122208808236 -0.962170873873743 -0.983118756427643
5.611409243771109E-002 -0.584760490178893 -0.298618807718521
-1.08449118502362 -1.09060627038218 -0.506529321242884
1.36782385911299 -0.132592667438263 -1.14222970737352
1.40752440905119 -0.890485184482724 0.379136743494208
-0.631426849366761 0.222219931658289 -0.575862787631410
-1.73782197375850 -1.19829868480718 0.328465927365471
2.15141398912800 1.68226862488250 0.211706913159246
-1.04049433904864 0.124741200388550 -1.10769211076177
-0.438065598546086 0.306621442947557 -0.712786421393982
1.03315877143368 0.184240835649680 -0.114175794393992
0.130937506920692 0.193639125761037 7.156320885176247E-002
-0.568660049563676 0.909615624616328 -0.678616096319514
0.608922884316757 1.50620867032975 0.817782654601240
-1.49469292334006 0.372995501213559 -0.687166363292643
1.43337196261032 -1.60058041093174 -0.373355152470524
-0.871119106307463 -1.32015812236097 -8.037990930791811E-002
0.806613640185386 -0.146316893574671 0.323075930133129
0.120073295346505 -1.12520901407506 0.556074097293036
0.321247207448199 -0.471246259386599 -0.885668271461322
6.002733494358623E-002 -0.703515507137956 0.446785209296038
-0.912863945496939 -0.523884283995342 -1.24865769854176
0.106411133665969 0.290616433054432 -3.865068222028606E-002
-1.47857764087968 0.753921903134665 -0.658209259621441
0.116621991843690 0.712596195450812 0.812894629040698
-3.48911570578682 -1.99979943059260 -0.318559705138914
5.297298634545419E-002 -0.808394793719772 1.09033825170507
0.565310312316090 0.375140368040773 -0.812462192267400
0.745521208500118 -0.467538040543990 -6.231418501935292E-002
-0.282314699288304 -0.209098012389988 -1.430234373035731E-002
0.864346371472908 5.903038035915018E-002 -1.15379204507567
-1.61885665705294 2.52020035377566 -0.225208038427212
0.523829255249952 0.320045591553377 0.158489038743778
0.360031537589322 -0.488939710283701 1.34072207778035
0.900309550392998 3.411912297279943E-002 -1.25648705904052
6.424210588339337E-002 0.580206890773944 -0.161500542862571
-0.286794781883891 1.05426209638640 3.178246435654162E-002
-0.359814616795513 0.900095850467346 -1.06933036619319
-0.859207558345716 0.267460414055340 -0.551031113532503
-0.153252845233555 -0.761618809943980 -0.520840090054873
0.129354478254973 -1.15651600432208 -3.082312916694954E-002
-1.00474565809719 0.408731431650779 -0.650019758139088
1.43997212565334 0.394003248539563 -0.474721493474932
6.162405548293441E-002 -0.343130731316815 -0.373646840614845
-0.948641240374175 -0.674272091253509 -0.778250574106443
7.255191713390011E-002 -0.900486033424087 2.56299679103081
1.33191807864837 0.297793729506954 1.45267020498619
-0.716873876847854 0.904544862513328 0.199416461251053
-0.456268909580799 -0.370922543668040 0.352522066357221
-0.701743893785485 0.750624630160754 0.677731545525626
1.31019115888606 -0.894358494222854 -1.06190106031898
-0.448116054649748 -0.423506832779428 -3.978574977581432E-002
-0.807258261445849 -0.694957074685326 0.450570682669198
3.827300484195381E-003 -0.647227264803943 -0.220085054023972
0.515109826762814 -0.510722936732643 -5.448410753935154E-002
-0.357576026512806 1.24278318781995 -6.383082039893742E-002
0.470737153254033 -0.283477745966248 -1.64537204278771
2.14533230054078 1.31191029728376 1.62348826635495
0.622828701737589 7.294703937787739E-002 -0.258820478871660
-1.04133888177666 0.100417702238266 1.57615932656281
-0.381884565798487 -0.526087513023152 -0.100538534959935
-0.214117307696396 0.134979257656337 -1.65324340302691
0.231180302160880 -0.549303671932582 -0.855912781123950
0.416411546376599 0.215626852431821 -1.484530315520942E-002
0.488916654928156 -0.104904136232412 0.422733506781195
0.947259248521244 0.347317535125040 1.55546463989039
-0.819713491307123 0.522555909507035 -0.388792386019565
-2.921908482832147E-002 -0.643275479590568 0.902121585735426
-0.303620616686810 0.647720277720038 -1.74930038340415
-0.304338960091521 0.259925162893853 1.46986464914785
0.564528260864661 0.294483254798261 3.558679315069418E-002
0.175254175568576 -0.517098197000544 0.129034846846584
-0.519910067817771 -0.434763597627693 0.238708455502745
0.332449923465716 -0.288938078989740 6.500033608664357E-002
2.878998986905533E-003 -1.05614180349974 0.252871099210985
0.635595342583475 -0.166685641181612 0.238260645577410
-1.41066118045087 -6.435519569780339E-002 -0.203337353623803
-0.549294338387983 -0.224718283411830 -0.470931687696787
-0.500199191998457 -1.27073865680330 -3.977288746235300E-002
-1.28126130907071 1.185682915574709E-002 -1.16926648551757
-0.206981213401888 0.784739865259692 -0.154399730969710
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.9874739432784 -11.7284240029171 -1.79633666729187
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.9174468894163 -2.75302083981979 -4.36512439711300
**************************************************
Configuration num. 419
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228141663184455
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07252371126519 0.410756908777811 2.681733778285577E-002
0.817408743274609 8.87640606329935 6.783947575529713E-002
6.311248225505897E-002 6.840383970896365E-002 10.6793701135781
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80863071473010 3.84783534409364 0.205564993291457
1.52099237646058 1.63814639525679 1.52549897399842
3.69293152695242 3.64485733669217 2.84797086702918
1.54012961875434 1.55954055904078 4.17892053698795
4.00743708771962 3.84335556251482 5.49156984614735
1.46218053350373 1.65442590672731 6.88815616606775
3.72129803322897 3.76714839742327 8.16496342262357
1.52120252665721 1.59922318288275 9.54298328916557
4.54119460781873 8.50521038891639 0.191352080372862
1.83250185589733 5.99872305455639 1.56069697027453
3.96397470572797 7.96005717116181 2.84646488579536
1.90340110364799 5.94017369265723 4.20689431380784
4.53069248428912 8.50041135641676 5.58625398749078
1.76594132228240 5.89327733673779 6.74984878794569
3.92831860334447 7.90519360079379 8.23062031941231
1.74852144638060 6.07042309839915 9.66377844285166
8.69240786911523 4.30890471396157 0.209068899118499
5.96654148080315 1.84756230655688 1.38028238242814
8.16584239868313 3.68602482711046 2.83706635200383
5.94980436064062 1.76236583646402 4.32790527046356
8.62417030652811 4.34545911614477 5.47956589525996
6.04678161568387 1.67246404268328 6.77620177850726
8.05921498197584 3.83946304875866 8.17100452071577
5.95894967317815 1.83830554356726 9.50589297032042
9.12989363953313 8.84067865041283 0.299742020103246
6.04339284846574 5.77789095868344 1.17163573794459
8.98674520640072 8.59102780494369 3.05744763179033
6.52947831026093 6.49584474175804 4.00894240234391
9.18200918238157 8.81515304949587 5.71727405778216
6.10571653606284 5.95985918968310 6.55381016572940
8.86334119769746 8.45928619468711 8.36266442409636
6.59257967294680 6.49788939541672 9.38707431027304
0.601454113595192 0.686126686300094 5.65162371077327
2.87746629161908 4.44281933101017 1.47890425737897
4.38729003383600 2.67953562650754 1.46859664890389
2.25735658828007 2.29939130532582 0.116206238317800
0.927159235966284 0.718641829386404 2.81970098434971
3.03938780223755 4.56704386527818 4.17260531402155
4.55062035890781 2.72434573897385 4.26713310764352
2.42680680629078 2.39243921699608 2.91587984449895
0.541424637284734 0.767073772999100 0.240267349040471
3.06544437685678 4.65033801588774 6.78452889806227
4.58750482899935 2.84290930560769 6.76726215150601
2.27706035871315 2.35833144226993 5.49864713033592
0.724656509531818 1.11724679968526 8.21402223096934
2.81352853681927 4.62212174560443 9.63439279889247
4.51531935517240 2.93091499429226 9.54318141540805
2.49853466464867 2.52110242860007 8.24728807497955
0.862964220422584 4.84009883991126 5.47256612523630
2.81363686040278 0.197580163372180 1.51960424873960
4.98800603401805 7.43086964854589 1.47902594307802
2.55397202713967 6.68954144923581 0.288986773914902
1.01196800078011 5.35283179902910 2.86109076264300
3.51932423637014 9.01022992688200 4.20407647484904
5.08697090898912 7.49712905191803 4.14064459996589
2.87103957050424 6.77597677218374 2.83609777021502
0.726284951951653 5.07831798485139 0.314107855083878
2.81704913250507 0.240683337194298 6.82819388771340
4.89032442732205 7.31375062267273 6.76148649382071
2.64689908211432 6.63409461165716 5.52527300420229
0.962150454302960 5.22629190601112 8.23567601322530
2.66053173009993 0.199570692982643 9.55426861128115
5.07163536557299 7.36910027176918 9.60414997096064
2.60073310671526 6.88527629127124 8.21466364924587
5.12793989211444 0.626757064521263 5.51629638786394
7.51285342740643 4.66287165810784 1.36082216674248
0.316350869794895 2.93298178481299 1.57632300060114
6.60776633875271 2.63217420991009 6.025421513113019E-002
5.29566181575566 0.951535563265372 2.84542046835266
7.76877253843166 4.89739742578710 4.14824698706332
9.21556508572750 3.17141412818566 4.13921969487905
6.78761470207941 2.62629179336593 2.88135567962486
5.01826620472148 0.670076763444901 4.455934075627593E-002
7.59601413289913 4.77913220275505 6.72184133737830
9.25019712993292 3.40155669219177 6.93227376038384
6.63541785741019 2.62798155425759 5.58282003712631
5.33610283948446 0.868550570335899 8.11639126412169
7.74997706278455 5.06880543912994 9.48153832190170
9.17114578925535 3.37953457260455 9.58184684991884
6.79015128805081 2.67555506957054 8.15244598315722
5.29239229907433 5.07257900774613 5.54447081089621
6.95656527219617 0.358463350309850 1.15770378983570
9.66141602624676 7.82363880057764 1.61784670311888
6.96238912317160 6.78943052091137 0.263262217030176
5.96042008582447 5.73094571533594 2.76339666056998
7.28799944818457 0.485187514270164 4.47492125967762
9.70530472717180 7.76644846446657 4.32407458729115
7.47820031210333 7.64260956127028 2.95702194168930
5.04669763906832 5.00126958741559 0.304862045190960
7.40680223249220 0.578726013566929 6.90219731595842
9.52679337603418 7.48194691775429 6.72333076814284
7.12481007852302 6.92715165868874 5.44297152936934
5.94601991008734 5.73131974122601 8.14070699136387
7.48699212906855 0.661265184239202 9.53385650092513
9.62568564025275 7.72063003921610 9.71601859887695
7.42937421232550 7.60889390372858 8.46501495388062
7.41988610156418 7.58034438918615 1.96928906951277
1.21265903926801 4.25243920769941 8.39137290046347
8.00131077272238 1.04010376075872 2.58168453923388
1.05938036863295 8.37391721559098 8.01493877309393
4.92097337032904 4.39625956058294 2.88731605678655
4.73506000949409 4.74406322656755 8.41946543953975
6.47803414373243 8.95733053425918 2.83518456302784
6.61838124467809 8.76162251111571 8.35775993845123
==================================================
Total energy (eV)
--------------------------------------------------
-740.398666205288
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.228191813129501 -1.30187965088935 -1.27437505893381
0.969877919120438 -1.37192916446361 0.900495116047939
0.233162096919523 -1.11852560320258 -0.434286217579936
-0.280922171472480 -0.249825978876412 -0.473502526644881
0.206620378779020 0.415911801440050 0.206648665999318
1.29309475565453 1.26006918259355 -1.04307886276695
0.593958740412564 -1.01186287708769 0.850105272852825
0.248505733987170 1.05912646359634 -0.186044683329523
0.426068266341876 0.151619634785294 1.16933675469577
-1.10663041134777 -1.60845640400414 1.14828762018240
1.41773726471412 1.29272034742265 -0.525791895769940
-1.23934878155698 -0.873909557428070 -1.28617802732618
0.768690152393333 0.775698821971539 -1.81745428899064
-0.352440347967953 0.206580692822178 1.034007845643092E-002
-5.519140629190334E-002 0.812156166732733 -0.255964561461631
1.31589020917001 -1.12454872750081 0.495203020565131
-0.509389523666343 0.182682250680190 -0.678457775684482
-1.07103274115085 -1.88611618356783 1.01007548779064
-0.192177122695339 1.00540163491881 0.694210987701855
0.551820829700107 -1.09118839290102 -1.74306102787586
0.785304447837712 -2.21294311374080 -0.270684678117234
-1.10943406487785 0.838023220513371 1.01985486306643
-5.045265835520096E-002 3.748343046380190E-002 0.364946828381873
-0.639213349446169 -0.520666317620871 0.164895742259769
-0.433714231281588 1.27002833689023 -0.156927941688510
1.30780799683971 1.62442577223588 2.56609980465596
-0.296787539756214 0.523354686284247 0.235551353794181
1.05127370033087 0.200007739407205 -0.304946630094903
0.884553499570567 -0.232628875820072 -0.482257756652192
2.16362460038356 1.20234406040151 0.729829571831973
-1.30909619927724 0.630440980699937 -0.763958532741036
1.92015104904898 3.652267594478698E-002 -0.500675607570824
-0.261795178285363 -0.199005853164433 -0.863029981784561
-0.251007698559007 1.00526828030978 0.982795896033147
1.35094251858190 0.643906605467223 -1.06618322177371
8.241299425154060E-002 0.279743892630421 1.23365252327478
-0.829871193221492 0.228712157363578 0.745955812227161
0.242079906640314 -0.251546468830359 1.22245035878438
-0.905508709070129 1.31281828164094 0.157038185098928
0.193866303642740 0.845743305183519 -0.647894054317880
-0.914775002876574 -1.12437446506698 -0.436396940712043
-1.17313759428702 -0.569056973088105 0.123866390918651
-0.583932369042322 0.422552872456393 1.18398883348180
-0.507163413103311 -0.563567243144315 0.759160040674474
9.675277564592827E-003 -0.383487234590643 0.977659347492570
0.700465407455154 0.151103281033277 -0.118967182450317
0.704707070973493 -0.755406707795141 0.707227609673337
-1.11376109891211 4.849108761613113E-002 -1.22057560236301
2.86321659265445 3.73612009001625 0.319198548289014
-0.988439675365966 1.67330351231979 -1.06434387130318
0.413646946664936 -1.10186266143152 -7.872289811884234E-002
0.366040527092340 0.346190128078570 -1.84579026434184
0.313671306609831 -6.081153029911608E-003 0.958112930369322
0.747828284314846 0.174713767303735 2.02937932410252
0.248800488602810 -0.199858372103174 0.164862578392479
-1.40241957353482 -0.984137076608811 0.678465149470750
1.13609345515138 1.92944402639492 -0.911189850986831
-0.961365981675763 8.061626020191448E-002 1.77786060487766
0.580655093865885 -0.117350190667892 0.807118019718007
-0.338871881737352 0.234050617937409 -0.278130473840520
0.442610833554974 -0.874230949258896 -0.221712917219116
1.13129320134060 -1.54744773599950 -1.14480602210027
-1.86617354057905 1.73414081432087 -1.71917230293757
0.934934181226762 -0.515992183338835 0.290728345347873
-0.427730024876395 0.532431666708300 0.479627645301314
0.416176395406985 -0.804779238604439 1.21871565853608
-2.26236442293497 0.186547512968672 -0.110594324728705
0.154976102041081 -3.747900055599836E-002 1.06104487975730
-0.893393954779665 0.974825600262858 0.305761146529066
-1.13778233022927 6.709439752388606E-002 -1.91358035398860
-0.923460578944678 -8.979223916183267E-002 0.871779804098940
1.10283530255816 1.26143268636676 -0.868264488758865
-0.409583476641739 1.13047296428750 -1.09990758270236
-1.51649191596871 1.35650279631138 1.04333010982692
-0.191516036753308 -0.749229570385292 -0.316105717635892
1.16407836947120 -0.404719207377834 -1.24081110598018
-0.319996626484035 -0.980652871644820 1.48112190393802
-0.399142023915879 -0.602147155227531 -0.625051674016352
0.181006914093102 -0.441887337847812 -0.354348138331131
0.680644205370427 1.13845148825291 0.446791244277177
-1.55215491224095 -1.46559530089326 -1.85771438407822
0.892145272606312 0.630148478444481 -0.662810713362823
-2.762015632449465E-002 0.412200933717016 -0.111390737931882
0.277522695626779 -0.225949778392072 2.024010242628001E-002
0.169066006852002 -0.251126431294094 -0.153535002778155
0.110536613917677 0.460229192376727 6.209107034876155E-002
0.975732691683991 0.265457125636986 -0.128533546338639
0.208862448291804 -1.23718224516880 0.565193529168192
-1.29611133801657 -1.49846957833589 -1.83973951483139
-0.165832277034312 -0.281129760987455 8.807707568125050E-003
-0.532464349437746 -1.14176134005092 -0.455902368760799
-1.32030682200345 -1.00667843950323 2.21920778922636
0.534010434601917 0.115187140085279 -1.09445135061296
-4.031352523360512E-002 0.858202861330016 -0.233620915895412
-3.614076331184311E-003 -1.09356142119907 2.63783437513503
-0.728636106874265 -0.191549628948380 -0.430802039642323
-0.455578250303612 -0.255945504689084 -0.205577686702778
-8.238427985329271E-002 0.824749798551537 -0.224063338861350
0.704565863463612 0.183256917334533 0.176011261256809
1.03762514865596 0.541839104124175 -0.303353915858877
-0.944134024604331 -0.458365432281257 -0.293409456222016
-1.13191253378549 -0.663868102801060 -0.555627296234701
0.718247328798285 -1.89688987235450 6.741519378011739E-002
-0.219780460659731 0.271407059888059 -0.489442772353197
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.1683929933916 -0.471320726756544 6.92221860833750
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.07006788764174 -8.61714340296606 8.97455460037124
**************************************************
Configuration num. 420
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228141663184455
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.08030163693233 0.421526754757839 3.017817725221227E-002
0.816698117010421 8.86825201287169 7.534501793250395E-002
6.319715838500164E-002 6.849561509495382E-002 10.6936983050726
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82137861903341 3.81438998261449 0.235174784803861
1.54539081248955 1.57437210119813 1.56570966100859
3.70318498496421 3.58914134875022 2.84473757577572
1.54604994696132 1.60542286090684 4.15588279312115
4.02663322163752 3.80384835498552 5.48240943788008
1.51333419051222 1.58874125212074 6.86772974944945
3.69596806158098 3.69228022195700 8.23625467119750
1.60213985592746 1.61581465122840 9.56383210415391
4.53820018872867 8.52616767562325 0.188095426083519
1.78625329431074 5.91511143163662 1.60482746543822
4.01417358396623 7.99307586906687 2.86311489471731
1.80560981195321 5.96994214888243 4.18021873933679
4.57873679457613 8.55562062197919 5.54913915134165
1.81246776879670 5.98256928640269 6.81799590776677
3.88789410331626 7.90405056325038 8.26868354576567
1.79560947636685 6.06985489399107 9.72384005288916
8.70670292065245 4.35198183667229 0.175563338124005
5.98027942812533 1.79904641686141 1.46042816331020
8.19453036299178 3.74686025802226 2.83924000032577
5.99170074396598 1.75289334428911 4.25882084919255
8.74042598827436 4.33650899994150 5.44345435684970
5.99998371649867 1.69450612147278 6.81814044309013
8.06306582816932 3.91617546494461 8.20193323996143
5.92505738705517 1.90840737513009 9.52670852726399
9.13729202888499 8.85804659872694 0.335895607442482
5.99663753166120 5.89888970636198 1.24197897828971
8.99691853958455 8.68747060180450 3.01383839295029
6.53497836734554 6.55898926189662 4.04128539485563
9.24105301238231 8.78664169802727 5.71490953949394
6.09093159126127 6.01348718518182 6.58310891675387
8.91375787169659 8.45902761224012 8.45806125540842
6.65897057963624 6.44705038122952 9.35121348524660
0.533655425341335 0.736613589133325 5.60403352090129
2.95436245704368 4.57598777219529 1.61738471643707
4.43261972654942 2.71492774628979 1.42949302911649
2.25328355214205 2.36388512003510 0.228766908618184
0.847128703706710 0.769471173723220 2.89701921350344
3.02434655864359 4.50814851290433 4.23023447497917
4.59794196499313 2.83602870426584 4.24523388901882
2.55350064820934 2.29428798093949 2.91155787318788
0.536468578009905 0.688879467093871 0.235230963091418
3.00212229317096 4.65894086773040 6.87932218618407
4.45447604823354 2.78127253874430 6.81829455990418
2.30847956910427 2.25998547937388 5.48356906320755
0.754229312427243 1.07836148419515 8.22954172733897
2.84905666065952 4.59745533661526 9.79937660389972
4.47178102624680 2.80697333241200 9.56692003874638
2.36330307022591 2.60528943648167 8.24060033464118
0.956562763799444 5.02799488082558 5.52655333553469
2.69944452292155 0.189147796190830 1.38063017618828
5.01448668293359 7.43292038756087 1.52500130939355
2.47063880759073 6.76737094795224 0.286210837474440
0.939068048220910 5.30508276165972 2.89121494493253
2.78807361927667 0.211491585483366 4.21729190352726
5.06297867354820 7.43742632438537 4.13633405877612
2.84748779378857 6.70563601175674 2.90377929999998
0.774776079652224 5.14223724632821 0.316874607110834
2.74398379915732 0.258845473608294 6.94019172155431
4.81723354559904 7.29636279120097 6.77544825343954
2.49104679157100 6.75804925402292 5.49263046397643
1.01991934533393 5.24353654677462 8.25437698843452
3.57868598627069 9.03911116324006 9.57258378512490
4.89392843212076 7.37801257247293 9.55153162949238
2.67806301789195 6.78146963163566 8.36354603077087
5.10902173007225 0.675632865958420 5.57616070960045
7.55027402268158 4.71286658634011 1.46647745152992
0.281622982053067 2.94491096959481 1.56237702371748
6.56796076370285 2.65176725521725 0.109752363863341
5.25279659975266 0.931130030344627 2.87225171983810
7.91079324325150 5.01811648784275 4.01104498675783
9.24661326630027 3.17436592803610 4.17973313604418
6.82629242958182 2.74564934504822 2.89770219694395
4.99005007432224 0.877605961115487 10.7100314706413
7.62877106248551 4.93685372597766 6.75915426621895
9.25455733619013 3.38837911405310 6.90132362233598
6.71189675514093 2.57345281859308 5.52374566024084
5.29278002440409 0.881900647513614 8.21686378657095
7.73362507420124 5.07474418660375 9.52654487367882
9.21989149659848 3.38587586342940 9.60377417893212
6.84283992522920 2.76991065785593 8.17490291594948
5.23328914661118 5.07840034301766 5.42149889320908
6.91320490849252 0.402280439435864 1.12932704102442
9.64602774484641 7.88152595130966 1.59394562780826
6.98368195615649 6.79651288834753 0.272431510128803
5.99458672420071 5.70495510695357 2.82551479742908
7.31948114998595 0.552348200457173 4.43150483475093
9.72248763257654 7.83927325175881 4.28719931537764
7.51047390717666 7.57160328074149 2.92032949962914
5.10218810421073 4.93823049111141 0.233351713988516
7.32138834021923 0.527045276008208 6.84492906387269
9.43345229748436 7.44041772912449 6.74636209077583
6.97481979132250 6.90097171191711 5.55570189324603
5.94417030094958 5.74762438675086 8.17067400577963
7.52888993515642 0.778943075503512 9.50819470323266
9.58072393091895 7.67695116929487 9.86052068586272
7.40993555166440 7.62917990862998 8.46938984678500
7.22858145576240 7.67799543347018 1.93335947131888
1.17129765223572 4.29936940650685 8.21857868193048
7.90265453547866 1.07302288108697 2.56267165148169
1.21475235505456 8.31485411420952 8.10104697356216
5.01978203515095 4.32169435333902 2.74475644870607
4.63256610457079 4.68517276721266 8.56274804974295
6.52125066074894 8.92335873214908 2.95589231291462
6.70990518512009 8.69172838686885 8.50068361782616
==================================================
Total energy (eV)
--------------------------------------------------
-739.743449042147
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.361125753235839E-002 0.141907143954551 -0.341030517617754
-0.675838449858226 -4.185540716112792E-003 -0.625126573814968
2.17167644622601 2.16938308596535 0.648743099596963
-0.378614035035426 -0.620750574121111 1.31449341149822
-0.807525545909547 2.74705339576815 1.11366576330470
-0.476021472047161 0.999751399847000 0.193341308666431
-0.206696038362180 0.239326148983646 -0.199534547882782
-1.07655152873977 0.568066120045736 -0.778158921441169
0.951563174397727 -0.285693328253687 -1.22216976121077
0.567029193347984 0.188355002384803 -0.928684842435380
-1.80583179297062 -1.09453600289824 -0.267721417309934
0.332827892609831 -1.26757247061457 1.18962167523411
-0.188228668045795 -0.812829224875600 2.00769275384283
-0.385096389492164 -0.706185837304500 -0.947779108793281
0.743177731326145 0.952847636112719 -0.674845069940870
0.814862451150191 -1.67310394645589 0.372671959155232
-0.719440189653260 0.234758855848626 1.85855198458212
-0.828198255090399 1.06633415664881 -2.34760348798677
-0.151311418610912 2.03337577522376 -0.553763740531079
1.03660108581586 1.17693155781739 1.07223496533029
0.332190513363878 1.05193966587080 1.05021098671159
0.457991225999873 0.456907100210363 9.681566813594569E-002
0.736528198600932 -0.651281771448089 -1.16899462603420
0.491534022010071 -1.10417771043150 0.444156971754320
-0.768578009438801 1.49842176029442 -1.76474848886156
-0.237130372200662 -2.35331347418509 -0.218372111027453
0.105500634246044 -2.01059436961766 1.41353901854841
1.24418289376315 -1.80494983523894 -0.981418287495345
-1.03927640953237 0.759407114847957 0.282047823246954
-1.11905800151191 -2.53063163272845 -0.271591023754348
-0.149066137624080 1.28890975051744 -2.28253205505053
0.343554768350571 1.36439230208009 3.06210354260192
0.573840386929328 -0.823238370611186 -7.512015005933771E-002
-0.285105306768655 -0.971945114756425 -1.18467214849455
0.448383179690577 -0.552953677320228 0.323242693416895
-0.274149212289244 -0.995270959990728 -0.679116983011505
0.210745733909690 -0.569689495412763 -0.472227067486029
-0.213093839966278 -0.102362006565112 -1.780045420468993E-002
0.530825766130115 -2.05688765669382 0.134089582526983
-1.47605679699877 0.476233795047527 -0.868017348919728
0.430065024283891 0.753483327704644 -0.139183895870337
0.345500821409669 -0.580411599916429 -0.635989255465377
1.21575681136228 0.652379736350375 0.387503931357291
-0.166337752362675 0.657230758673410 1.24228650571380
0.302345958310689 0.417366755139742 1.03411486336685
-0.115528226096935 0.160319029651430 -1.38857658830153
-0.552687419470503 1.22201700731612 4.433042830678541E-002
0.357531595824330 -0.194073267511749 -8.842171524182434E-002
-1.21963261455291 -0.675722391975175 -0.997151947419821
0.324919528132971 -0.169676171673725 2.29335814365939
-0.206767746519449 0.282495054447457 -0.548160761897724
1.32488475350287 -0.439061187495553 1.01576679671657
0.521597861511529 0.481010569322041 0.324357679673767
-0.432657175980786 -0.430298966951924 -1.22272353546673
0.149381306880006 1.53544058821359 0.476716336669732
0.189649616676977 2.00501332684127 -0.161919289408834
-0.601921497358836 -0.408844031878462 -0.453265367508486
0.496455351072662 -0.619503723425150 -0.693605314449421
0.299018820670371 0.863122401072839 0.168984041124208
1.76375123584932 0.282890574592815 0.926406397424084
-0.811517167195107 1.31557205664755 0.359974759093532
-2.00523167297430 2.43668274760380 0.144917926158618
2.77685856779016 -0.341737330517611 0.662620241254239
-0.198230462054239 0.293060066850490 -1.50443731767851
-0.360083774652204 0.233997596487163 -0.694337811162004
1.09063168453330 -0.457097300621871 -1.45711405424400
-0.539477462871545 -1.05707641210183 0.461414143573969
0.412252157914418 -0.312864813190206 0.942493784136178
0.142185813070483 -0.176589301163011 0.129691459614842
-0.444281136880906 -0.837134869148857 1.98128996427540
-0.614872429545220 0.800768514531823 0.206678048119590
-0.713736489812838 -1.57217137827469 -0.631728427931983
-0.163477932001015 -1.70214196776601 0.640347790502295
0.188610420165084 -0.741126897086407 6.475866968150335E-003
-0.551258018376079 0.363460383670489 -0.333961819422825
-0.790340776766710 0.116265059536052 0.977382662001980
1.31871860915033 -0.445709951544741 5.600036239393427E-002
0.500635477172905 -0.609633810674627 -0.759501116404305
-0.590981649545089 0.520219059877676 -0.305411599119671
-1.00738169687154 1.582644152771173E-003 0.157393175554877
0.754754334766829 0.123782134013014 1.88592383481411
0.508048694778467 -0.531725580561869 -0.517073187217142
-8.077211129585422E-002 5.070460641763645E-002 2.13299529052381
-0.749030217156017 2.822480397316633E-002 -1.05659503753443
-0.565503924431211 0.552527968117584 -0.242390077564177
-0.211837469152547 -0.788000082706653 -0.392562993209810
4.759543054758068E-002 0.151399364644579 -0.736961446919993
-0.280346937672802 0.650378451359853 0.288595486675295
0.891170433897460 1.30948593358979 0.685446544940346
1.02191074094751 -0.234436900579232 1.06717645055913
0.244242186414805 0.246918859280243 8.403878242306706E-002
0.895051987541812 1.24674905167459 -0.851519513684843
-0.840128836458513 -1.13243379832513 -2.40450266397314
0.297849395580500 -0.810549612986550 0.523833137833791
-1.02164647982474 -5.338195190374917E-002 9.678783668915038E-003
-0.262852597375316 0.495167230316383 0.251620822490092
0.577852979544272 -0.303419349553514 0.840335773861605
0.635041145534622 -1.52828189524920 0.216896802243716
0.708476985973865 1.82211908263772 -0.603283849459342
-1.11251813693514 -0.410355195806003 -4.631397720675526E-002
-2.13997907695701 -0.770432945798440 0.262265707500516
0.106862220425834 6.362361167987100E-002 -0.791687247088392
0.256766345400808 -0.716318360920354 -4.124050332202958E-002
-0.613562808445288 0.492672402184828 -0.855385534052121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.8316028469290 1.58194739502274 -22.7179824850761
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.8365275040346 -11.9952075719074 11.6939756819975
**************************************************
Configuration num. 421
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228141663184455
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07582178154636 0.432957954661458 3.872719584416752E-002
0.815116250178758 8.85151999569205 6.750083046459812E-002
6.321543896837430E-002 6.851542832444558E-002 10.6967915935753
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81266967321210 3.77513822150258 0.237796971278453
1.61862222173296 1.51346330021375 1.54950918505342
3.77195981762721 3.65448510110619 2.92504206190332
1.54274305112901 1.58154526321546 4.21055946936060
3.97364234618743 3.87660684597461 5.61008619973522
1.44643806153973 1.64846286217580 6.88577794631743
3.68469827173183 3.70687315701760 8.23679822265613
1.57575081130830 1.64874915447711 9.53923925585923
4.56318297823254 8.50302918828594 0.128673964766631
1.67151893357749 5.90421413572591 1.59632571215449
3.96659123850392 7.96895861509039 2.88244184403623
1.88056906969302 5.96640114093195 4.17798280307670
4.65558719796217 8.54287733368427 5.63643730643818
1.84148971002969 5.92886909589371 6.79554706438969
3.93082151701152 7.97184715122741 8.22843921682961
1.90909342254730 5.96676885487860 9.80374588661704
8.72132813696807 4.38886405849435 0.208122724451757
5.99470255257412 1.74986867659374 1.44949031038813
8.23980451690703 3.80919950444201 2.80145089148493
6.07515557900095 1.75720142428857 4.26594942299435
8.77924040723857 4.38960621858634 5.50115393556308
6.01685138520610 1.76498524676690 6.82474933866379
8.13166813789063 3.92752262077704 8.18807660018725
5.95568402923249 1.90745998099460 9.62994797182051
9.10763052459057 8.89314350518970 0.258078542976165
5.97002659991029 5.83337251340765 1.21545780547514
8.98966467185869 8.69705734097678 3.07772799452177
6.60214199802222 6.51824917721209 3.98389175298178
9.23723164915414 8.81045902507360 5.69266380621036
6.04921544658679 5.89517228216063 6.55133388620757
8.81752642058735 8.51496747954466 8.38167263563953
6.67117787808451 6.48055261260983 9.40054349909705
0.532046912096448 0.668071391288514 5.60733295944570
2.87724120171937 4.53540717688613 1.58795516686858
4.47546529892805 2.64209430012817 1.46199660423591
2.23083611902919 2.28102587920339 0.148128869801680
0.981942840813403 0.744436185434705 2.92771435632844
2.90920248958985 4.45195939551485 4.24884781753645
4.56594758282803 2.77002568486575 4.27785358711832
2.51045135873604 2.35556301699678 2.82281338224547
0.557140215640588 0.757017036845551 0.246313832965001
2.87716579859989 4.51596194422003 6.83319463384816
4.53225924277486 2.78492418615284 6.83931192381265
2.22908484887497 2.36285986970220 5.59770468290018
0.735938646963378 1.12061434998508 8.25987448159717
2.96615204652374 4.62257760813023 9.72737031573223
4.46258041529692 2.87771269756460 9.60356637963780
2.32799754919513 2.68047731874263 8.23559102679333
0.906981506958406 5.10359692744404 5.49151160800036
3.54080157945507 8.95956388503834 1.52661031381891
4.96437077008965 7.35185613515553 1.44841965451053
2.59157247569538 6.62072196452521 0.361574498452347
0.898818882824917 5.34581792934341 2.93764828123648
2.79418547389307 0.221415477404513 4.27056095407801
5.10928061007552 7.52627818924544 4.15767183939401
2.82975733323352 6.84025971130622 2.89706860221529
0.766882452604223 5.14924358925622 0.287827995084944
2.76137114665919 0.266615701390839 6.94031823144724
4.77752410753913 7.31210274754297 6.76158749686838
2.59822278601110 6.75927731045082 5.56304308802457
1.01819927047071 5.27744231258228 8.45185487300255
2.68612222384878 0.283440300893562 9.41599759933909
5.06371196537564 7.48434095146858 9.57564380890288
2.73956235749586 6.70828069733871 8.30788515115314
5.11559915954996 0.723294045707274 5.55160996977233
7.63833822036809 4.74292377933720 1.45105717802929
0.346497517780639 2.88796258773534 1.55607254917039
6.63749111090174 2.58889347581118 0.234710743406396
5.34467131250307 0.858925784013849 2.88245290466236
7.82921278677244 4.94466649464885 4.17246641872913
9.24076382668777 3.20920780058113 4.24622253702765
6.88903596252547 2.67927731850900 2.87476109392251
4.99122682073118 0.804059202233135 10.7198871277862
7.63372290894470 4.90138271673583 6.83788587644636
9.25070640624187 3.40498725668732 6.89142330553448
6.71700010738025 2.60400268676961 5.53310418406548
5.39090936183753 0.923988823165540 8.23063105392781
7.71570852857321 5.04980619560224 9.53595216907428
9.16829766949145 3.42959111301870 9.56713151792685
6.76049639316914 2.82601070133845 8.20213770970177
5.23806296755759 5.05248146665471 5.49887188765477
7.69483404996409 9.16246653888775 1.13693052421562
9.69797450751486 7.91832329239088 1.74566948955785
6.96860415098036 6.83814871409983 0.242549961882934
5.97001475100153 5.69045981539597 2.79007461157884
7.26234684488430 0.407074731511536 4.45934570079802
9.75340236332624 7.83129994990081 4.24484196359200
7.55568079111187 7.58372245233751 2.94774749810943
5.23039834755941 4.84689862664211 0.212022168598881
7.39561493599658 0.590039122814300 6.98701384181061
9.45640737778590 7.53915182089949 6.78490914346970
6.96759635486205 6.95112245371026 5.57495761912714
5.90254629794510 5.73102031251588 8.13723677117878
7.59869621813782 0.852604049472477 9.53136493665067
9.47551053589175 7.67672506795618 9.92116757704605
7.37469749380663 7.64818955692723 8.51440742450100
7.50156445618665 7.83830861468110 1.85132526314422
1.30545973131507 4.29500727412404 8.35136658721657
8.07705368634641 1.16920152753762 2.53574528960694
1.11674179552649 8.29145459693670 8.32947005547185
4.94034205361211 4.48535971459899 2.80236865764117
4.69219767238578 4.63993124038522 8.17660267996998
6.53763070617683 8.79694525647064 2.97512230429621
6.65168250970630 8.82796518772867 8.54742178274235
==================================================
Total energy (eV)
--------------------------------------------------
-740.453199086511
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.728826903451887 6.676676676322474E-002 1.15600585195746
-0.995180570865091 0.393038597215511 0.430555834531831
-1.01222432230406 -1.19625510642961 -0.729983651041455
1.22842535110269 0.466342215784548 0.493347663109171
-0.202621873810084 -0.789935264690842 -1.85121399222630
8.338873818404338E-002 -0.127766106590381 0.592914936187085
9.962866795412413E-002 -0.984279633080725 0.376577416048240
-1.53600942876380 0.236318432767116 -0.398932983355938
-0.961139604507602 -0.999037245298885 0.986484235185796
1.40211386481791 1.25315497144206 0.264760871695525
0.938035437049990 0.554014860852142 0.252446627002480
-9.613494924078890E-002 0.548246638234403 1.19441570544749
-1.75171096715010 0.288912709343241 -1.46453127227849
-1.12733106011377 1.66032210270166 0.800030691906072
-0.568412937592692 -1.05458560504186 3.570418357692764E-002
-0.799733790841272 1.67733116003638 -2.04850855333757
-0.796970300717781 -1.32586051271799 -0.608027790778541
-1.53020696426193 -0.309891821818529 1.10749288066792
0.147625764294020 -1.430093881614861E-002 1.31386271271782
-1.07769481992267 0.605901959163904 -1.563028984862436E-003
-0.648579274452123 -0.229180454557193 0.331967726919408
0.477270572123288 0.283225355348193 0.942480071063289
-1.58249594527233 -0.963600013176398 0.626031798842429
0.547704860542799 -0.265667029429694 -1.64969177141719
1.47110255539697 -6.073573299947422E-002 0.346755528223417
1.04471235427318 1.87284218651976 -0.798941410247222
0.635205776089603 -0.838378928839057 -0.258543257360332
1.13580267160281 0.515814434908453 1.33394317615577
-0.713794512786002 -1.25802356926065 1.19368231355618
2.30754037364913 2.10587099064461 1.60747375085238
0.929413667816888 -0.696790279908889 0.151983369626959
-0.446900236121726 -0.638525977035714 -1.02776696773344
1.34982528746490 1.11493523661218 2.225640971047105E-002
1.01575544307052 -1.17378702176020 -0.596629523526339
-8.705649560458928E-002 1.26981099014672 0.297295061025114
1.62189139518087 1.09168321611406 0.811561074564702
-1.72501207505076 -0.994861718703225 -0.733203398021303
1.25064300520912 0.832768203256113 0.546753223093125
7.395270294587873E-002 0.513537572494755 0.351365255428316
-0.187827210260698 0.590686601149149 1.22406760917548
-0.652345794608370 -0.905141295485066 -0.242485819183570
0.506433458058871 0.635671638975241 -0.395397649214411
-0.268312516523848 0.659137735526660 0.171437112928721
6.571394073106532E-002 -0.588564958376319 -1.12258882066514
-0.329536550696395 0.126577036274831 -0.941508163603255
3.146085793051671E-002 -0.523434186798875 -0.444011866515461
0.945374541257689 -0.276791251660812 -0.163443340158660
0.304943052198932 -0.542721649586375 0.370533297588446
-0.397195567275089 -0.244208649856560 0.298180252916490
0.213540446640512 1.63176244140991 -0.534424047931112
0.252505272662073 -0.149395379154539 0.189269088171983
-1.563537427431814E-002 0.852677254546283 -0.228863225552233
0.613584249811675 -0.567918933344909 -0.100885229155133
-1.635734923568165E-002 0.152935853749050 8.338127658345580E-002
0.946432106370531 -0.643208297333025 -0.719396882827894
-1.51737424388839 -2.11761193974152 0.977225084967056
8.898413125213314E-002 -0.600098569881979 0.515081818532342
-8.284229033516001E-002 0.971797419322070 -0.606440897037484
1.51109195041830 -0.516028212382349 0.932022904049291
0.158386917479558 -1.15663993312771 -0.762823891667228
-8.191531292075577E-002 -2.12384327998841 -2.66451233805484
1.11499103795697 -1.08201597007354 1.53885081524260
-0.893857168537375 -2.640456515968603E-002 -1.61776642358716
0.764682343992539 1.49122400883544 -0.223584942485040
0.913645722341592 0.562989103129379 0.838446580704584
1.408089436900159E-002 -7.464181855515661E-002 0.108719053307933
-1.78213876489332 0.525639930431995 0.231179076618458
0.387142600690883 0.596608230457329 -1.28862724406123
-6.483776899647418E-002 0.922726425413075 6.123202522552936E-002
-1.06148774717356 0.482884623144857 -0.884566464351534
-0.264477202972794 0.395348106542001 -0.545899278508531
-0.463889115957939 -0.101101969932502 -9.883359624097776E-002
0.954476947173830 1.04944445350998 -0.148500359942989
0.393197243219545 0.147337008712677 -1.52300474271192
-0.280797341847181 0.123813017709572 0.130644212228774
0.200978530945372 -0.357065407463676 0.620944840476111
-0.764778305113677 9.757188464180113E-003 0.879401477238949
1.136385752827568E-002 0.324879012309962 -0.352225397190384
0.643712966375355 -0.114132653751236 0.758651751390001
0.654739274523833 0.522360744917708 0.310853237890694
-1.74534671283968 -1.74982750049330 -0.568612055183192
1.08929613553381 -0.724808096976269 0.945158476571173
2.313368161006729E-002 8.030533197831144E-002 -1.88510804637469
-0.831992133571815 -1.48444101359507 1.32411231906136
0.546829146363377 0.394022317275414 0.819277245204755
-6.764768957183357E-003 1.57239091729584 0.230987968211441
0.919589430937380 0.117517726420291 1.96461406768902
-0.435125070492038 -0.183884493952867 -1.06870002455566
-1.38193632052740 -9.833988177521667E-002 0.134845474669661
-3.878146984555042E-003 0.935761767428626 -2.04115521045980
0.606240350444720 -0.930117289511539 -0.152339731412915
-0.443332062577750 -1.32558190338600 -0.884721238790438
0.586613937978127 0.829387171009505 0.929211119622344
-1.55099413196808 0.387898928606936 -0.143586472135160
0.682026921286735 -0.771042317455692 0.735680772309128
0.466796114731186 0.443468549326954 -0.521680740276151
-0.550240903867324 -0.327274020516703 1.02223523630978
-0.329903494706833 0.896497495258446 0.514698393524302
7.962157277619338E-002 -0.115076303820818 -7.696660965107242E-002
0.385443126953973 -0.166196283163303 -0.704978983978687
-1.36984606765414 -0.940302088948283 0.236660515961638
4.455210051009915E-002 0.291874700730231 0.138382169732833
0.188984871192765 -0.494932997296429 3.337271611873212E-002
-0.366165204725157 -0.136591412704238 -1.00168123175125
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.9041025501188 17.0437023394265 -18.9449560368804
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.440746616109152 -9.95958292510355 7.91974125642498
**************************************************
Configuration num. 422
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228141663184455
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07288743757468 0.441191250248545 4.955797869147484E-002
0.814483952475646 8.84497508610965 6.188870742117872E-002
6.317946977839110E-002 6.847644347361723E-002 10.6907051859615
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84269670999672 3.78568432204848 0.280438616966990
1.58689901021604 1.54872202031306 1.55392368133760
3.72679693485437 3.62276544898161 2.94967029805551
1.54928915999591 1.56907092812876 4.21722728801609
3.94584948330054 3.86279785473715 5.55664205220814
1.45322597255690 1.64758447339519 6.89118137488721
3.67141290735659 3.72443325093981 8.27187296010572
1.45053634149569 1.66409171579755 9.53579623123372
4.56405486629277 8.45424482162191 0.139239415685120
1.63572380738760 5.96974028435136 1.57839217826792
3.98039915183321 7.97294947595892 2.94808249993032
1.86916959868757 6.00050260992577 4.21483002922391
4.68228139218966 8.52319669815182 5.58215033867205
1.80932198734582 5.97490326071175 6.82547712156939
3.94569028004940 7.94954889536075 8.17667415545154
1.96232587573763 5.96686183822035 9.71650331165114
8.70447664311837 4.35746797252524 0.212465086951196
5.98602730001265 1.70996248927802 1.50117397440555
8.30187158220416 3.76649637233905 2.87684683906593
6.05273016372460 1.71121731812008 4.31799867909961
8.71623632009682 4.43749524741703 5.52562429126994
6.06314830535722 1.78258796151670 6.85621945528260
8.08980362402203 3.89505109103242 8.18381516151783
5.99580573877005 1.90365076603355 9.56965892276115
9.13962052355514 8.95238548498746 0.240035525425956
6.00118913571005 5.87861342053824 1.18838320719388
9.00081351108683 8.58852441548790 3.07217957575822
6.65582130763945 6.50235925215103 4.01130005941283
9.23989599883749 8.79388207139735 5.75767726992616
6.08415999251716 5.92842372112363 6.59850649696596
8.81725962715540 8.48847843945023 8.38398991251278
6.61672592430408 6.47451597022095 9.40191413778665
0.557612418086089 0.731675703100346 5.60572087591676
2.90795689590211 4.54035920144392 1.59058762157305
4.48408190501961 2.77029038388141 1.57708444264287
2.32217722500315 2.28988085485659 0.165192816206534
1.05341316784906 0.708305817222701 2.89575222059481
2.91530553883419 4.51592347646851 4.25356736460223
4.56060438691101 2.75059303276158 4.34881693778075
2.46945800245764 2.42407508253914 2.84773436433538
0.516243519832667 0.762853319215219 0.181935163350692
2.84122314276850 4.57785628268356 6.74038345549137
4.64573942927144 2.81655365300592 6.82539070016112
2.18988518356972 2.36321326204299 5.56425594884178
0.647004286298991 1.19609976006895 8.22292732427728
3.05174527969371 4.64755841499566 9.68252848031238
4.55565463873377 2.95212216255682 9.60178329197651
2.31305742576838 2.67300316745815 8.27483930209626
0.852512898489410 5.09385934942563 5.48936096977466
2.79551298498920 0.147269413424503 1.52899551053663
4.95480985122986 7.33736445304171 1.39977827273828
2.64364260100996 6.58478232514846 0.373007052565565
0.850105834145853 5.34068110330290 2.89450186089105
3.59601165499742 8.99571176395638 4.30658255454232
5.18095319067356 7.56818575965106 4.10063188526716
2.77937621955768 6.77683821237367 2.97312698470370
0.787939622327484 5.12973267670073 0.274654250756533
2.67224437752034 0.298910156923425 6.91795070019392
4.95358457971566 7.35454424387763 6.77440788597376
2.67549216064883 6.67691138486313 5.58343616680664
1.02526106909772 5.21216199329627 8.38412918239165
2.72065307132467 0.288002638722713 9.48475053861195
5.14075784758866 7.59366864883964 9.44486368474864
2.79440669740117 6.75798628797639 8.25022727216383
5.21153741964879 0.698994860352651 5.61859802873436
7.66331229467032 4.78721023699277 1.38927681810551
0.287509673696314 2.90898576235176 1.55950400419757
6.69050130335118 2.60884663593798 0.253838898308607
5.36280274763383 0.893427570660582 2.88381430931400
7.68251549961933 4.89073855554171 4.15634265232893
9.24800504724415 3.24037671359141 4.22707053086579
6.85949994355152 2.59042730147842 2.80581509653785
5.06253781025647 0.763171020094769 3.460427855844919E-002
7.57531622462657 4.92553532913264 6.77559783543880
9.23093769496740 3.42050174509025 6.88959399733944
6.72148865858520 2.55668051544055 5.55198400854926
5.37180668028227 0.904672421582854 8.26686980144401
7.68219036341978 5.02879877238857 9.51041362986314
9.20727629210134 3.47488867203513 9.58083187641745
6.77268223592390 2.87345777987212 8.16513596477526
5.15466024706238 4.99560939257592 5.56728281825831
7.72360041290295 9.02133713376216 1.17286236817189
0.730504757435918 7.50354844719034 1.66719764154777
6.95207598915531 6.77479878897506 0.227484700789101
5.98789019978494 5.72964558949250 2.77393595472945
7.31774945291103 0.452452237387111 4.47905179019033
0.749081630266382 7.37986741984378 4.35041625113140
7.55017352692151 7.56558783126407 2.86994623344993
5.20581912444595 4.72096098255198 0.273073810509355
7.46477317109584 0.719480111570894 6.90736015057578
9.56149158045746 7.50054432708616 6.80515474738906
6.94055577493372 6.97392555093924 5.53465259642166
5.97840939135694 5.73778079491491 8.16081899629480
7.52961844483892 0.848976375480851 9.47325301392406
9.52131304132543 7.68976813747713 9.91274141136546
7.34999328137314 7.70572113545608 8.45061748763575
7.30412127829447 7.92883881264615 1.82922082790097
1.28831705789552 4.20560769738885 8.47656573248889
8.38132983489555 1.11968384185463 2.61936120680763
1.12789380320317 8.34439000341058 8.14770694861657
4.94177776898265 4.31291132960327 3.04611574493915
4.52656750114211 4.74324325299666 7.98068943600303
6.68127972862452 8.77781073313943 2.87331468199651
6.59518009935644 8.74698629528439 8.42851831124903
==================================================
Total energy (eV)
--------------------------------------------------
-739.793869419318
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.288746972307728 -0.440001862518991 1.45769827679227
1.14216154305552 0.922012577851273 0.314357126847886
-0.565554424201891 0.336983747623940 -0.859530185200493
0.525999417649356 0.408990196006020 -9.599065614254998E-002
-0.397340490246790 -0.360980184115256 0.236793475108119
1.700287559486904E-002 0.672737452716271 -0.527881149904414
0.584469138869245 -1.23867633034502 -0.983004329261116
1.67533740563268 0.968568779327030 0.841963981475393
0.206575610560404 1.90361494382949 0.483354106222734
1.82130829114546 -0.650677441168982 0.464251469188436
-1.03767526613605 -0.976133550569442 -1.56235168175460
2.998431758959472E-002 -1.71887552504891 0.659700466569927
-0.586857063225566 0.793638687627051 -0.622959244930512
0.773900425361208 -1.24420801063419 -0.738746863824739
0.237795165959711 1.53987266907264 0.402186699105244
-0.931316113825625 1.09653181997836 0.844903150070223
-0.496781671096905 0.595690969593596 -5.774232882132202E-002
-0.822526942835669 2.16503069988533 -1.86008317537848
-2.45593926071176 1.02430431096040 -0.796601289444123
-0.590221179835129 1.33927555357127 -0.509243194578983
-0.316684526827440 -0.894665148993873 -0.300283629019097
-1.00916977538562 0.519269033110452 0.448820302910805
-0.422785412119701 0.700459277042788 -3.354458669903251E-002
0.209122083246548 0.249900289057637 1.16722541286249
-0.294717400398710 -1.73167768129890 0.140544362939242
-1.00461139664942 -2.52696328544772 0.760811669688511
0.608109831454091 0.234608571322283 0.638805917864197
-0.212506032176455 -0.987892651109280 -1.64401477319520
0.303291068581938 0.977388476316873 -0.514183844151570
-3.513744219310123E-002 -0.586562491544841 -1.83277486713479
1.44689754106621 0.504101404925336 -3.431930890417101E-003
1.42329721641350 0.633356905536078 -1.46638633841966
0.176003345784195 -0.606550149646741 -0.296770531079010
0.553287403867386 -0.736539050962129 -0.262292294805718
0.667816755894232 -1.47556921376418 -1.27241251736840
-1.09162693645824 -0.246805179144230 0.124217910771821
-1.24725355426581 -0.130243388761545 0.209064205541129
0.753841383979993 -0.356223538479193 8.336961563144171E-002
-0.568450317832100 -0.692791736313880 -0.248094098211708
-0.774370847216169 -0.522763085784494 1.33141140527586
0.446068842552804 0.272276413455981 0.526967125785526
0.441465690586470 -1.44218539913623 1.35468199385349
-2.24754175772858 0.685652042728078 1.03305529220069
1.13422401650772 -8.880701312778354E-002 -0.286550542399218
-0.210708574450104 -0.738908518716339 9.844220921077386E-002
-0.961776602490482 -0.191838006490295 -0.151089741052602
0.327610599227259 -0.738761654734170 -0.820351419662783
0.639301587994594 -0.286275887355561 -0.414415685465686
-0.304676241579512 0.337551668593108 -0.170474401372427
-2.121175011569755E-003 1.38616888521571 -1.17560343810145
0.456429208829006 -0.589478345103610 0.199617227422389
-0.332952369439379 1.12651142693505 -1.95344621471918
0.688169501082052 0.187407728419028 1.01968271471990
6.566577836343028E-002 1.26867785416768 1.40050086382845
0.785530788307320 -0.740541323669908 0.203410854200845
1.08341110670143 0.659593542978122 -0.420587344193431
0.214964202768965 -0.527172073051547 -0.531534273670414
1.77263476175392 -1.17529378108099 -0.138512751785301
-0.892525037878842 0.905166854843678 0.944242529473966
-0.186087685681197 0.336080729288155 -0.449275188615264
0.763456813042876 -0.817179412562142 -0.865461108309001
-0.348213987135306 -0.940436337461001 5.274047819831631E-002
-0.922513800704613 -1.14671174740143 6.738679737435485E-002
-0.818060109750391 -6.189691904237350E-002 0.534072702695474
-1.21027506202490 -0.577645436041296 -0.201117404283039
-0.907346607247198 -0.299250245138353 2.06791658818874
0.216641921000667 -1.31146130330054 -0.342162536218014
-0.329387462925156 -1.50638379140087 -1.00021899666641
0.215481480666720 -2.96237756091085 0.334410321934556
0.621444222366328 0.482993196214869 0.280742784196822
-0.584046621939051 0.320125618264043 -0.141546004316587
1.28886892772779 0.910886300812459 1.31041997659117
-1.90611998028515 -0.355477922874668 0.744999877317816
0.980116262442336 -0.424985646801016 -0.451899997384926
-0.968763211899186 0.841318906566362 0.196926201899407
1.01446433330454 1.02737432723643 -0.310307731948198
-0.155476605207639 1.28439649195880 -1.05445484670886
0.701911333287333 8.612513670911709E-002 -0.362184367264697
0.531218158946231 -0.972022281783920 0.376342907818772
0.108760860035059 -0.731678081069574 0.837768561770791
1.66725485521997 1.89113265263057 0.733681155302895
1.25534410768639 0.994487124116725 0.493428075153399
-0.334020438073045 -0.172066425868112 -1.18788900006777
2.618784356092485E-002 0.474252991640142 -3.609732044661205E-002
-0.151273293255906 0.307760948622075 0.356342876793826
0.195292867314694 -0.209214868765474 -0.684735517434475
-1.08431068283260 0.975864047836864 -1.31543705405274
-0.140073486743692 -0.363846825394059 1.45673446685175
1.64526747772230 4.04001519318273 0.837211216005312
0.416662257847386 -1.92132656526156 0.961526627203511
-1.59083292171998 0.319962555300614 9.230383338828382E-002
0.713431590489839 -1.20116344810109 0.497693608513121
-1.25181117435793 -0.447673648435038 0.241708855114772
1.744577100785701E-002 0.160955446246430 1.11125780661336
0.279827172776532 0.166301787629694 -0.178994338317804
0.586649579531493 -1.53068160116813 0.110611505731129
1.04293725169239 -1.118540431992361E-002 -0.414916176431167
-0.206887515420503 1.29863003387694 -0.516210867240564
-1.36983071259463 -0.620363844151874 -0.280836357475667
-0.391710532053755 -0.271810123844233 0.255221979201757
-0.179966400805429 0.887182873489807 -0.236597286919260
0.834417716691936 0.682203680867542 0.380469303097961
-1.25646416836468 1.40858698383571 1.04209293651492
6.199303009132550E-002 0.188671853916124 -0.244434301505065
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.2908286235042 8.35981897855087 -6.24780982403773
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.62623507601547 -7.35824533437157 -8.70489797340889
**************************************************
Configuration num. 423
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228083447669902
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07213668481702 0.440662744760048 5.305104503446768E-002
0.814332489257345 8.84348958361306 5.912057293014852E-002
6.316120432567277E-002 6.845664664333483E-002 10.6876144577426
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86776629228385 3.78771523397322 0.329885189097997
1.57357575547050 1.60623596958848 1.52751130166434
3.70526763520013 3.60487955969927 2.94733127351197
1.54205895601702 1.55918547196477 4.21294052657354
3.91985770894778 3.83388260344565 5.53272845317014
1.46278162394849 1.62819074192363 6.88954622219160
3.69801373327124 3.71777199058161 8.26831656989660
1.41462799292866 1.68002783221994 9.57527195296094
4.56104526552341 8.47018060199465 0.151487283956001
1.67068770041669 5.97252776072949 1.56981216552489
3.94404539935436 7.95980858716230 2.96322459880867
1.84659735757034 6.01200312981786 4.26544245190498
4.65968883926243 8.51964687364900 5.52541020817529
1.79335360110573 5.99724330780097 6.81510055110461
3.96328299653183 7.98706915057242 8.19745883358470
1.95671985149936 5.98870292136831 9.71480577505450
8.68968143064874 4.35660661394938 0.197011702775752
5.93565995739590 1.73223596208208 1.49870720015868
8.30482292290112 3.76839996949544 2.89453885983574
6.05720052146565 1.69329857820689 4.36451245666468
8.65342958607884 4.45858517350043 5.51359905693715
6.06086397087232 1.80030422047780 6.89447111109861
8.04434155777350 3.89205908048398 8.18137336377545
6.01445852864784 1.91360640567350 9.53342647783228
9.15713011282128 8.93014956371107 0.244523597777409
6.01175222826901 5.84252284956702 1.19668361129033
9.03076719154215 8.56490506770741 3.03546610291327
6.66569436020317 6.49614849331897 4.01562433068437
9.26526841176408 8.80937581124092 5.77298853290965
6.11244403374933 5.91626474383255 6.63668668412096
8.86200149321562 8.49290613853674 8.39829930399798
6.58771078197153 6.45395454223867 9.37912290777111
0.564057201227548 0.789527314037767 5.59000007057680
2.94460933494345 4.52690304910573 1.61617160940564
4.51904172209095 2.78050725782446 1.58292092926825
2.32463624746086 2.30143247588646 0.198740646287511
1.05784878525997 0.688456992134778 2.90979002043930
2.95948223321759 4.54316492139664 4.24231031228456
4.51477845422222 2.71426293326548 4.36973173155888
2.44588442227436 2.41177564582603 2.92157850460859
0.520665842743760 0.751904112663096 0.125913757398617
2.81870029434218 4.59829062087141 6.73314268662054
4.62559776158845 2.83651229034049 6.84892703843922
2.20597679616247 2.36710141663987 5.54774177545228
0.588403527385509 1.23567862196953 8.20981652746196
3.02894073577471 4.63677531152641 9.64431937361348
4.57244069117390 2.97683061515955 9.60706152717360
2.33521085821169 2.66388498345210 8.28374467830243
0.818556589737062 5.11944517592332 5.47167843656628
2.84085254629161 0.210263287745628 1.48535299837720
4.99231387737479 7.34835454400892 1.40136925434114
2.63169715021276 6.63386284750315 0.345470208933891
0.847745524695291 5.37099804717484 2.93052971009023
3.60173030818452 8.96206757166129 4.31495092575616
5.21990491937842 7.53640397450372 4.11337418239489
2.78320546966106 6.74467435606330 3.00378039472199
0.789165533467665 5.08184836698340 0.256358156437433
2.66065055983052 0.289816866113218 6.92975900362608
5.00189675838969 7.38009938879472 6.81958659049284
2.72019730317766 6.65172215148055 5.53661483892851
1.03900550551119 5.21381925740883 8.30015612482628
2.70183784406391 0.264963845612374 9.48234459025359
5.15007299808457 7.59559641444782 9.36171114601450
2.79437765645338 6.79495468917914 8.20838547994119
5.21284844585314 0.635856883792308 5.66924681310286
7.65198324124114 4.79860021984152 1.45350981525234
0.309444935812417 2.86283437354259 1.54956471455288
6.68653891690339 2.59295797229119 0.247756205966945
5.39622759127657 0.907775645769778 2.93818574439632
7.60707752108828 4.87932584296805 4.17303214140885
9.27520494355131 3.25537722292255 4.19434938393816
6.83719324949263 2.60598557138880 2.82634480154463
5.04116807207889 0.764056437198583 6.380890378294098E-002
7.56639508231630 4.94502459685483 6.75127101504316
9.20989184698670 3.46461658391006 6.89851718114840
6.77006716573100 2.55723803735510 5.52893013674826
5.38111013512680 0.902146905631354 8.22897453883751
7.69840827857362 5.03802548392010 9.50662966465749
9.24634009524443 3.45375529686924 9.57890626727315
6.80042312917503 2.90636593269353 8.17349307006203
5.13495300786423 4.99264356197581 5.61895838835970
7.76817264813053 9.02052535361553 1.19389830849030
0.748419202060254 7.46501668577401 1.58870754980630
6.94193019470901 6.73535368361117 0.184872203319069
5.99665261959698 5.78981968459476 2.75971204088909
7.37242927640895 0.453882261648933 4.46476221700769
0.765591413754818 7.35984781594854 4.35803953714824
7.52241728791833 7.49856512670882 2.87606186119134
5.18895213147027 4.72195447335425 0.314403267692994
7.45472845489380 0.681651136890287 6.90237181287509
9.54543335093467 7.49633532249521 6.82252969439494
6.97824932399494 6.94157912271106 5.51486519922595
5.96936111390929 5.75633620331271 8.15874469352647
7.54643326379536 0.891353838023869 9.47581490493257
9.52661894675808 7.68971731295486 9.91571580571882
7.35919305706015 7.68619042739178 8.37745785756677
7.48886840719636 8.18052137474473 1.60526678030749
1.26585505966305 4.20239603840889 8.48288242558846
8.18606023218743 1.03674835520878 2.58884986070417
1.15494787759798 8.30661710144255 8.22593922004319
4.91300928929189 4.40380310701536 2.97370679308265
4.66709162286425 4.59373470803185 8.04273144703957
6.44925210019023 8.82417487260519 3.08886705802699
6.71219602558066 8.77875608393867 8.35947007855871
==================================================
Total energy (eV)
--------------------------------------------------
-739.330774086749
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.23530476973685 -0.389854132089449 -0.722991860494382
1.00685045019585 -0.580684888636256 2.36790458253354
0.699973602579851 1.33562595980306 0.567282639261609
0.404919889042499 1.06845315648804 0.529655321183291
-0.337175973936219 1.01873621704426 1.13818055086645
0.210325561041189 1.50586867277515 -3.403444545823590E-002
-1.21162207559460 -1.37107162543466 -1.06603666129131
1.92923016544159 0.891723779458379 -1.89302294201167
0.399299784627344 0.857621116971101 -0.130735008515627
1.10177506707772 -1.42050813727109 1.58407076668887
0.124298733652970 -1.26736731294973 -2.28733362298567
7.048136489823546E-002 -2.59192083198024 -0.741878683324291
0.941090211389972 -1.08150469416583 2.23880838537532
1.86273672034737 -1.80361568475763 -0.652788545237590
1.475651815055226E-002 0.703838170654796 -0.916854688691034
-0.731059614950934 0.210251211561871 -0.783338427194033
-0.952897720095792 0.465806298063419 0.766717309205865
-0.338389052004811 1.98472855251662 -0.972967971106767
-2.74325299824209 1.05866174675259 -1.05358286499708
-0.288254753103341 1.01774135084760 -0.974661407613685
0.890180943243650 -0.811482694477340 -0.171529138609359
-0.832246297740602 0.531487542977374 -1.69847186385172
2.58328810828749 2.09765780634875 -0.656518538717394
-0.430594561409086 6.831883765200175E-002 2.15930614812664
0.566484421896969 -1.44158347674182 -0.681169673803162
-0.199943041422766 -0.720573943715884 0.999893909306228
-0.889310391229909 -2.65457228234861 2.64322577022793
0.907184026064683 -8.991907656113046E-002 -2.43190093573055
-0.308391810201755 0.586480753838913 -1.53374764224096
-0.874258625074524 0.590092561461095 -4.87603561045840
-0.318962156312493 -0.172173592138688 -0.553128278079232
2.06804516574221 2.30813899152849 -0.999947373165108
-0.196010592806453 -1.46454179123930 -0.109964680671578
-0.429295120390469 -0.293455901802394 -0.945979399866932
-3.490498760537360E-002 -1.99899583445036 -0.805055908972488
-0.766684175256209 5.417779338841000E-002 -0.696957021215305
-1.81768299974677 -0.439281834626659 -1.24583449493574
4.570725976613878E-002 -0.662070115174170 0.145371990131350
0.295605037603648 -0.546965023807327 -0.645764994252054
-0.166434626177309 -0.217810941150337 -0.280613920741978
0.117070715410994 3.224298639870748E-002 1.70495027322032
1.35534355624649 -1.92985593875177 1.62060259413484
-1.30340997815106 -0.476470746381919 0.476297890251811
0.953566463922313 -0.235319738327397 0.202177175114056
0.736549291424647 -0.813042026070417 0.385405421633939
-0.430892300797924 0.180257295262097 1.02495434803700
0.665790491492806 -1.54764401597820 -0.245697425678400
0.267342259998180 -0.788616592245196 -0.392669960860358
-0.298796866976700 -3.945292879264038E-002 -8.296328922914871E-002
-0.693296918899963 0.619328199258125 0.477363539397360
-0.517446786940115 -0.229026717205719 -0.290446425332761
-5.733959325285566E-002 0.234290522487350 -1.34918956240660
1.05250114885674 -2.519001494532032E-002 -0.435082540369069
-0.632782154622037 1.80685105824575 0.632122542593375
-1.09138407111967 0.485590504265080 -0.134072822939372
1.13435763517217 1.22345489455835 -1.44969997978514
0.997360892747265 0.541520891308037 -0.107773047275886
1.39935440285271 -0.653332002482282 -0.515653647501753
-1.44501514356822 1.39718439603987 -0.347903428048431
-0.677983348058539 0.821022191386281 1.10326249839473
0.367616887202340 -0.672809856128542 0.849084100335193
-0.189313969318460 -0.413032772696648 0.461953864284310
-0.695102485388959 -0.487083244603372 2.25201543946548
-1.00072346386766 -0.309527877356886 1.12636295908652
-0.505084542761589 0.902881155770031 -1.07372047124232
0.593503969340712 -1.20910707481843 0.316828507099924
-0.968851851157025 -0.304510942512793 -0.154752052890669
-0.221922557707443 -1.41191694789997 -0.705652166035174
-1.52861577446086 7.471650211452996E-002 -7.135324454058438E-002
1.52814161550313 -0.435613840072753 7.303330451990545E-002
-1.07363278475867 0.607089099027207 0.317616991325305
1.45328672072988 0.693931860595973 0.737800434422412
-0.726881886995623 8.062928992199493E-002 0.389523734316787
0.474571802222755 -0.610968800691426 0.731424148854019
-0.843324126545178 0.500714021376807 -0.197572218413452
0.107182617444842 0.749876291148334 1.52535925920730
0.203236270390793 1.82462523267078 0.100237958805325
0.699624763128748 -0.706592794905767 -0.603114053154680
-0.585323385714489 0.203082235437227 0.971222748923427
-1.82335274113913 -2.26995164275228 0.666530614907674
1.62540307233028 1.47426392033002 0.651838283994757
0.788476116996024 2.85306441416939 -1.77804361263971
-0.890676728834498 0.905077477552635 -8.599734476547692E-002
-7.690871838175775E-002 0.592349080729416 0.686713903387369
-1.13486903840080 -1.08826789517160 0.629725113514915
-0.219863342223639 0.217690530847180 -7.971849660591694E-002
-1.09630636696024 1.96797324154468 -1.26067151200641
1.93395290650848 0.912412291024887 1.80830552872928
2.03193517394840 3.92825057408530 0.252247328793742
0.585308465736726 -0.960978883058700 1.37062961753576
-1.10891172794837 1.10348945470977 -0.118536660582631
0.401355808161021 -1.10049976823307 1.87211225295810
-1.57368835502823 -1.98618502347062 0.959022328608234
-0.143733990444746 -0.811524059217211 1.05870364420694
-0.149298520247100 -0.213369323662813 -0.211515255538866
1.37138209903648 -0.875249022545396 0.959971215047581
-0.972954241272926 -2.00609070935647 0.792532810616717
-5.966308181614752E-002 1.54258164014129 -0.975480100850321
-6.108659083672943E-002 1.07876465272672 -0.759485458029722
0.386137633934304 0.162143303374642 -0.171354824466025
-0.825081335182611 -0.266523570464646 0.162942112099132
1.11518818911671 1.72573926020739 -1.272034513792826E-002
0.670823509131534 -2.20999947886508 -0.244990811222557
-0.407534262432852 -0.700877721614207 -0.142429582820582
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.1529493239673 21.9292257250681 14.2901844100667
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.88168144827370 4.62265366944931 -3.96741676076152
**************************************************
Configuration num. 424
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228088612331426
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06918736451141 0.420079690437051 5.943821165215599E-002
0.813587744855545 8.83525574349461 6.159362445948754E-002
6.311101574980890E-002 6.840225025174940E-002 10.6791219637386
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87428474260229 3.75317634408712 0.289815071594367
1.56730715478531 1.68146099898607 1.56085750332803
3.73073658753841 3.56926122161834 2.93442452177889
1.55737137786398 1.57168194492817 4.20551354904727
3.87891903172891 3.79571484813908 5.60169015472693
1.46774686554547 1.65760983629717 6.92732588051837
3.71111204174443 3.69951899354520 8.23075080363773
1.45298716754211 1.76730877184174 9.54618349929440
4.50298089862482 8.53361672134599 0.139562404031593
1.81548308783876 5.99607268970079 1.64196187976194
3.97457160672776 7.92217671482053 2.85994298196106
1.85617639493328 5.90053121443526 4.25554741934170
4.66474950855085 8.48922334058903 5.54295396955668
1.91299690469685 5.95362202211569 6.79053542588951
4.00137317339064 7.99823692320282 8.19227824138706
1.88237188346281 6.08257095203772 9.66739866664144
8.64315783758669 4.38388478574357 0.171888309295103
5.90377093083845 1.78698734336067 1.48263031859361
8.20596714040948 3.71050441973418 2.83732178489692
6.05648746573016 1.66283151715636 4.37804817897950
8.64222427133305 4.39293604393757 5.46431211866381
5.99147939241581 1.85009641080465 6.90393197519657
8.08075284554192 3.94343255287176 8.12737289045909
6.02914952327939 1.85178729852228 9.57559205271489
9.20824470721278 8.81387554590819 0.182861226941892
5.99770521219375 5.88719612297117 1.28511573199080
8.97661758192332 8.52061134000476 3.14529531865097
6.74926211063666 6.37944827227665 3.99786977227398
9.27543019442055 8.81673129521981 5.83250332174436
6.11854384229300 5.87390077437010 6.52860017200603
8.92400557105022 8.50909348947136 8.35621503466369
6.56183479785229 6.48490092018730 9.34245114488657
0.571429836719225 0.723504505359393 5.64323195524130
2.97843414791543 4.46638961191642 1.54770348106495
4.46072583323036 2.60130859630008 1.54416349561153
2.30240307868716 2.39145840318473 0.103567168076268
0.984935472121506 0.668437853108595 2.87049980123368
3.00190986661438 4.53178551637098 4.31760166038583
4.47215510750213 2.64522218894961 4.31134982715873
2.38078559849246 2.45500535804825 2.95344248746946
0.564534096865805 0.769510116511633 0.153945784280593
2.90150893405982 4.43575269650947 6.80035948662171
4.49793714121599 2.81590948608294 6.87324014192998
2.23753619721333 2.34404323350273 5.58143672739947
0.588725335855916 1.17356254859644 8.22996041369805
2.98899702637019 4.66487885025149 9.68471263296176
4.55385659360994 2.90051773950752 9.63541368292809
2.39482027709894 2.56109533723085 8.25327448050882
0.791644691182629 5.21965364886419 5.37878737142083
2.78827516163506 0.276332746580664 1.47607041583382
4.94271763674088 7.32118513701090 1.51679436067717
2.59367397408774 6.73917428211329 0.296072211436519
0.915814240954209 5.38725430476037 2.92620810250648
2.78588663327240 0.220921832123382 4.18547951554586
5.17734074934367 7.48034120729378 4.12825308978592
2.89151700787022 6.69446255188549 2.94742326810960
0.804415964424251 5.12260402247734 0.295718441107851
2.68413791287456 0.232305428789268 6.90702786578129
4.96677942890703 7.44002339061159 6.78905199387260
2.75201621146570 6.65838583388181 5.54374788786281
1.04467553586345 5.24304542657900 8.21741468761736
2.78024487518864 0.190034328848080 9.47139528977262
5.14690228298797 7.49041270483888 9.48800848292951
2.76632480118163 6.81326108143112 8.26988572366761
5.13530543982936 0.723075243278854 5.56967650638839
7.63969194751954 4.69884628062786 1.57320288745853
9.24648433269535 3.26365107839359 1.53728503021720
6.63276793951917 2.51173426704359 0.194868218039356
5.38963793378243 0.747700545789569 2.94666061431565
7.63935467231317 4.77731734385737 4.17068366251295
9.26175036277034 3.29993255536870 4.18920015378537
6.87356539961981 2.62828821420707 2.94033335455044
4.95454562216785 0.781784801235567 0.103350829586782
7.56707713767153 4.85354368999797 6.80565409447459
9.19190880249324 3.48271175481730 6.87102732332002
6.77847408502942 2.57992657314867 5.65120963603186
5.33751336856373 0.958622292304339 8.23134182280467
7.83777826704044 5.03576859111914 9.37642628218737
9.27438351850039 3.42920080751370 9.58051771853850
6.77587757910824 2.76920304106926 8.27543171542739
5.14143405703680 4.99593120524722 5.59459124309616
7.75081291879489 9.01674514744562 1.08590743142563
9.72056663827180 7.89690023731503 1.63334353049558
6.88056696562811 6.70173153099300 0.241424252708753
5.90248178333459 5.65605356017219 2.85019537918567
7.40573407360902 0.536617027997070 4.49388724233128
9.74834186125632 7.77987971597390 4.43442046983126
7.59612220538895 7.46963684740349 3.06905307927021
5.20138192015773 4.87260206042718 0.343329804177281
7.40007460049483 0.517092218372424 7.02392393123641
9.48750646913250 7.46687325790081 6.91129250145711
7.07675633588292 6.72363286080499 5.51731571017137
5.89588318314553 5.67092656447506 8.08759148756176
7.61726038336792 0.843499850565127 9.49012857760832
9.50179195565831 7.55403372441401 9.91365264057915
7.38730865949121 7.57831554596674 8.37795376859315
7.45349282901487 8.22999800355902 1.50022653997878
1.27389790944526 4.23396961116253 8.29481337802409
8.23140576780319 0.990583545737274 2.63521554270891
1.27340990800384 8.14915279516370 8.36642928918990
4.89429129091308 4.22826044286505 2.77265667383497
4.47952123758715 4.76377122756923 8.19532938849258
6.66607450915583 8.68435601233129 3.05252277520801
6.78442959544137 8.47955055205847 8.50787904825531
==================================================
Total energy (eV)
--------------------------------------------------
-740.586534957449
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.285243623550481 1.09124702773779 -1.48453046084913
-0.363581658663926 -1.62022104774296 1.624920653150969E-002
-1.43864205349741 -0.415509845635655 0.783057264454498
-0.317726160215287 -0.713492465747355 6.718041432474031E-002
1.36557183522779 -1.933655919160637E-002 -1.82543948142011
0.273538067175641 -0.224108693112353 -0.307178297838546
-1.16217384938888 -2.05682997040591 1.61452581147340
-0.264052619200733 -0.795048875577557 -0.847135536424585
1.02440685109055 -0.869241383364820 1.61684246270053
-0.586787440441261 -0.430178766326025 -1.59857906039196
1.27644244379778 1.08268581608347 0.484130665381405
0.349985000411975 0.583104537983887 -0.631820463743847
-1.12125423566546 0.542976569115504 -1.43324318846531
-0.964534155255773 -0.106004924658690 0.705379047589349
2.626352401398807E-002 -0.177087572200693 2.865213175340219E-002
0.369271070311158 -1.68288960998525 1.17955998883712
1.43335613461358 0.628175428667051 1.26296442510231
7.201204587748822E-002 -1.76936817049269 0.868878782848977
-0.665662388321959 0.308283916814614 0.580863813220560
-0.311765308270141 1.16583924589166 -0.836143421931514
1.73055136754670 6.624378904064512E-002 0.774254816759709
-0.658099253592107 -1.13154678753554 1.37756915854315
-0.174742604215339 -2.07555960870933 0.543585815690188
-1.78864841885131 -1.04080190573196 -1.05101110251798
0.935271495391553 0.670092560370243 2.25557611589337
-1.02206480833799 -0.963241898163285 1.36389999402616
0.341918909336306 -1.38136959538002 -0.233022809890848
-0.842670340770702 0.331246370430242 -1.62770042499222
-1.11336913748955 -1.04947840328744 -1.49480339556899
-0.887183888300421 -0.249075312505374 0.399023482602171
0.903752621695260 -1.14683210655820 0.247786111763809
5.001766521118076E-002 -1.43772120339189 -0.310551857065817
0.670418698483548 0.548822365028111 -0.192988167955235
-0.792978373429020 0.346925213505938 0.924612416667981
-0.900669174816693 0.786686868397758 -0.194438216813463
-0.396377479509099 -0.645673155316327 2.18848610611716
-0.356937143240270 1.69690166514728 0.311250878554859
1.784332242407470E-002 -0.681702008233678 -1.36388102764643
0.681398056777945 0.928865004236687 0.451441209607480
0.177758513015472 0.484049998024797 -1.23049612231303
-4.557293031072054E-002 -0.489889154644978 0.270393287928788
-2.08326227478934 1.92954195710832 0.430992074092460
0.864224929340091 -0.373638231913616 0.248930619753991
0.114261142815810 -8.590202807872371E-002 -0.442846415907427
1.30480243936842 0.477472857205260 -0.387505204881235
-0.468563139334049 -0.375271074514325 -3.549610896531083E-002
0.272026548283318 0.460353930433366 -0.878111883112576
-0.336188668894106 -0.244138105442747 -0.268693069494492
-0.700416283621995 -2.45965556046568 2.14938318241987
0.362126750796438 -0.268590395261980 -4.764655909970143E-002
-0.249714060130959 1.22586844971307 -1.32791622307336
0.284850677279248 -0.239424440086584 -6.480843274549078E-002
1.16785904724350 -0.406230611280883 -0.388331548861555
0.691893846003138 -0.412292088830250 1.13075119769480
-0.438202020797340 0.532397795439536 0.719878978937887
-1.20122360842555 3.431421416696309E-002 -0.316610636360370
-0.149954604588962 -0.829001529407474 -0.135316919652291
0.231582737638519 0.954847785474386 -0.436661045965248
0.941922014732011 -1.32488634073050 0.833894095634484
-0.967838290106188 -0.112993050800794 0.275317133387481
0.760062374192531 -1.67335877789332 0.197876266569210
-1.72661385939453 1.34607934794011 -0.443906007163180
-0.703567304329435 -5.207639732653815E-002 -0.214905676858611
0.356192446856062 -0.368903974612763 -0.593461104208825
0.737707605598608 0.156966921923271 0.777206818564401
-0.747660918053388 1.21802794727168 -2.33131917553136
1.18185633261334 -1.22812202820134 0.615794079975510
1.18325577776508 0.977986128117573 1.49483688484069
0.379958121298336 1.36357455421281 -0.707342835039963
-0.193612437054905 1.31557766344012 -0.553866329641989
-3.831531539945908E-002 -0.962479004899467 0.226326389066124
-0.820903893476200 -0.845321432768016 -0.799275152427167
0.346883368155739 -0.573545148704676 -0.248882597572939
-0.174421399745455 0.572170989634979 -1.56910919533228
1.20746489352045 -1.03964173369927 0.119418464441845
-0.804571443469899 -0.255367265022767 -0.753896742236717
0.426027823481739 -0.639966201649723 0.552618029324749
-1.59067696175597 1.64434715395203 1.72296898247649
-0.934629025054536 0.644707789774376 0.351594220095285
1.45489469824196 1.85302810569791 -1.08812107420926
-4.756405304190308E-002 -0.507428700159576 2.220926901426054E-002
0.979440424868079 2.95751020510579 -0.797172592505473
0.483047323065270 -0.476132672858077 0.930558044988128
1.71515854190764 0.572163262138935 -1.25860847400848
9.704902786643994E-002 1.951802613135950E-002 0.386251616843295
-0.664776739374990 0.135973066576775 1.24614673142288
1.37034681994720 0.724225210011664 -0.147239265667759
0.268990721454053 0.175125558760534 -0.385763990819194
-0.635679321972170 -0.545043768359432 -0.600192320191664
0.325581953396644 1.54171139658453 -1.85843809270527
0.785778689828194 0.558938136371962 -1.33650642524166
0.146355409165082 1.24549249595082 0.999176465471159
0.470053390458945 0.670354375144482 2.09910930582078
-0.605127417409798 -1.45632753415055 0.413184566063844
-0.698617831824180 -1.441529746269329E-002 -0.996980026161558
0.372721823874702 1.22558758344513 1.19876316302369
-0.798813443670783 -2.25575563906750 0.739825111179740
-0.112953406583430 1.67120826959452 3.573591925855596E-002
-1.03407555509301 0.667167029889331 -1.06738785607634
-0.164642709633097 0.771740482182709 -0.362068950145892
1.13315019572127 1.15125352033555 0.480414755307081
1.76328589215098 1.54575537190459 -0.122597519686440
-9.278898759628741E-002 -0.455293206498636 -3.535723288756975E-002
-0.228809213319668 6.426972948404865E-002 -1.09152831875667
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.7040186004782 33.4581683401329 9.37464461028819
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-23.0917136947899 -18.1519330606618 -10.9389849648763
**************************************************
Configuration num. 425
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228088612331426
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06630011474406 0.402797261133921 6.224439452498495E-002
0.813797324050683 8.83748581208359 6.240332565392206E-002
6.309009762322458E-002 6.837957834713376E-002 10.6755823720781
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90505843838580 3.74421981604459 0.219672525498605
1.56937837754860 1.62077928821594 1.61433804841806
3.74119934099409 3.57648437006929 2.94652518861545
1.52976362816846 1.52247209017560 4.17732020737685
3.87808424311434 3.74653524697124 5.57497541737483
1.51734681008454 1.69484898266730 6.95252586808074
3.68718110472741 3.68048867444752 8.28686540694555
1.50219637567033 1.79939141749297 9.51762118536881
4.43222463977164 8.52387738551914 0.111784065093730
1.81616395407728 5.97685263008657 1.57486737224136
3.98849843857556 7.94704218930416 2.83135969315638
1.85810729742670 5.81036633816842 4.22627715459946
4.65113886489422 8.49253946148855 5.51265752493543
1.90155102058400 5.92025542681115 6.77779121848457
3.98601264646799 7.96506604250763 8.18183007496954
1.85183350307113 6.09177328456908 9.65734701390944
8.66874846229765 4.37427736884046 0.170591537385273
5.95832326894630 1.75296504785440 1.56831589605939
8.18011158429710 3.66998605832946 2.83135200080908
6.01572774237266 1.67969290773041 4.31301947710396
8.73266250796136 4.31448606425245 5.48599744817359
5.97317354672149 1.79671330717696 6.91148332896160
8.09303856335600 3.86849578778927 8.09693909864423
6.04391995180257 1.81250451766990 9.56691428226929
9.25157310328476 8.77351792897001 0.215838918515434
6.00054986905914 5.93099939707329 1.36949211320584
8.93853909683281 8.54085443764369 3.15917371489817
6.73782573747497 6.32724612234412 3.98252161776411
9.23092427606608 8.76837615996968 5.78561393445478
6.06936766784738 5.82509795382475 6.51890754687468
8.94737003745902 8.47080248957153 8.34959023317052
6.52911101887906 6.42920118259691 9.34540871831467
0.658020712807313 0.720823543530007 5.71087342057925
2.93259594403320 4.50634899632862 1.58357426342178
4.38983007548251 2.57320571664735 1.57979912336680
2.29214326871604 2.37015646932778 0.195005254046543
0.856296477308543 0.742912938312451 2.91758574823027
3.03187175163772 4.47349525038558 4.28917366294535
4.48568782171713 2.64530493335067 4.30377339861701
2.32956177591151 2.50322158038937 2.88533587984116
0.581808950796267 0.797933334214966 0.225382353822184
2.83034159418159 4.44540368586299 6.80138740131516
4.51322149077796 2.79697029643041 6.86668713252728
2.28169160441444 2.36598449745245 5.56818466849136
0.629010984357227 1.10370295532796 8.25050716455681
2.97696255384117 4.62797875807164 9.70150310833260
4.54853204209222 2.87367448579960 9.58712018586972
2.39489878853577 2.52334739877989 8.29485397336154
0.762180182023137 5.15170268674565 5.47306098664041
2.69978152972182 0.226927847351380 1.51275605376726
4.96215965182944 7.39384654643063 1.55761166104215
2.57885509339814 6.76336144710371 0.315584326080475
1.06154835034692 5.27561111637664 2.89975194097792
2.81742605724865 0.288682212052380 4.17714487966879
5.12466058595368 7.56416587849192 4.12267034182330
2.86366691638945 6.69826856322639 2.90494806926333
0.783174095705308 5.09594959425450 0.360452661665992
2.69990172827962 0.256116973282892 6.92971992353050
5.00206575926762 7.34951315396510 6.79411280364349
2.61062467647310 6.62427307772078 5.50275604958428
1.02569327509716 5.28918762914941 8.20441682354659
2.74109156039587 0.224133867844244 9.41522862749874
5.09383151274315 7.43600208641207 9.53112836861352
2.81736296214824 6.77863324553470 8.25661375460803
5.14355555865275 0.743902546712814 5.57200203671285
7.60458075876081 4.77075271346892 1.47902442118571
9.21602423149616 3.20398890287283 1.59923598766499
6.75344948503372 2.47274750734285 0.234706673289841
5.44904290166234 0.742278652868100 2.89243636718601
7.63668923634324 4.85842313232294 4.07567256080830
9.24290246171963 3.23058183299902 4.18179361638213
6.82025937060458 2.54546488950890 2.87162530209314
4.91431061112058 0.745895121064668 8.638694306075557E-002
7.57884104655500 4.77999609518855 6.70971921380792
9.30739457902755 3.41660347065068 6.86521551807565
6.68770449473735 2.55632346254366 5.64970548842279
5.29851619874014 1.00922053875923 8.23121139372732
7.78857867238759 5.13495486999741 9.39736162292726
9.22196077456481 3.47122484673365 9.58780671389874
6.83746236639295 2.81974992827705 8.22391480605505
5.15239879869145 4.89379932138134 5.58988288788698
7.67702886335248 9.03687647713827 1.00453950402187
9.64076205051247 7.79978791345739 1.70092135753329
6.86967355710057 6.78301992332167 0.214247827834546
5.88090629421852 5.53665557136869 2.87031671617721
7.39274693942707 0.627363787404785 4.55949475964177
9.71682171092409 7.75398873105842 4.38361151535666
7.60523001492297 7.44971994335920 3.17217840978875
5.14839291479086 4.91757045592208 0.321398874766980
7.42938630254604 0.585113370613108 6.93542105805300
9.51466324158706 7.51853614983267 6.82555333328269
7.08528718727379 6.72960151069411 5.53786000081378
5.98950251317566 5.65650176347521 8.12081922948964
7.57214245875366 0.695422738815396 9.40132497450684
9.44272898491751 7.50139651796531 9.84968523853886
7.40703890823681 7.53457534341588 8.43377854504228
7.47200900995736 8.00250990494611 0.917263416563287
1.24237786366207 4.40397843236515 8.57228225572742
7.94121017812206 0.905692294433731 2.51081966349597
1.31154395305479 8.22065320087042 8.34043145349279
4.99243718411174 4.20728391439009 2.96196569131082
4.56294580881803 4.75769792401538 8.12182397683260
6.65598518446118 8.53608075370259 2.95558284432792
6.79895461990877 8.32425595770265 8.38818339947670
==================================================
Total energy (eV)
--------------------------------------------------
-740.558363361870
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.13758857255537 1.11585604265193 2.75521592860952
-0.955442330276429 -4.942794024253885E-002 -1.03012183973931
-0.523290026543388 9.918278426207683E-003 -1.03003340883411
0.903192420766338 1.13785801768852 2.79296331634514
0.488768528989115 -0.696437152896405 7.927540109697316E-002
-0.545880362863741 -1.29197463040695 -1.39719602463600
0.903314641172597 0.220771718195680 -1.37225871860651
-1.39519226383497 -1.90735504557197 1.47675219420995
2.02729370990455 -0.112820300397546 1.59776442890205
-0.113069068447722 -1.41668022544357 1.66651822220307
-0.393645612461028 -8.654230387703206E-002 1.79601358159008
0.224226192817321 0.995691561615376 -0.312490799127989
3.626266015495989E-002 0.895568707511826 0.367936501989240
-1.28822634017458 -0.323250337869389 0.607097234066219
0.726861655267457 0.501106733343862 -0.179956762238407
0.807994974483804 -0.554477890697671 1.00465137954967
-1.23212358981021 1.02235838485656 2.00876639161752
-1.43042848487099 -0.758992456747922 -2.16315290436003
-1.10677180843329 1.74645706638416 2.408948860162494E-002
-0.347759487353657 0.794311741204650 1.66640755399486
-0.931651856875311 0.241519492292868 -0.813305553605016
-0.327507354730403 -0.466366979747113 -0.402164253936330
6.316534538507458E-002 1.05760633215605 0.663565724562910
-0.733528552320746 -0.856762343487626 0.210954696233929
-0.354473724545651 1.43384380028594 1.64319261595501
-0.445605234334138 -1.30465373967849 -3.24652940857266
0.174407124817442 -2.15459676481339 0.259211715773425
9.239092114337311E-002 0.943636715022872 0.719470307065352
0.599986101782702 1.55140173641054 -1.56801103566485
0.658847918908423 0.317076416516042 0.391374097937165
0.425359329738590 -0.908593398653168 -2.17736595270345
1.47278485240512 -0.176014127165989 2.08486224455470
-0.809212122374367 -0.593578575320391 -1.77630432337631
1.28675327721203 -0.431085920256569 -0.939013957517771
1.34381183718591 0.648143910442893 -1.31188641454102
-0.500686248849323 -0.444110500568740 -5.593310535953938E-002
-0.925747557045043 -0.525151459730957 -0.648434278492861
-0.826720224184256 0.468766059709041 -0.339137848349357
0.322563464227329 -0.138943046012364 0.128785785175706
7.474021598989769E-002 -0.836442194814831 0.599365349191060
-0.912145368300014 -1.45445202355788 -0.761996722395711
-0.263239925524526 0.718896440701327 0.462193483717620
-0.583342308044310 0.402258359847459 0.811892754286715
-3.901954038696026E-002 -0.243022453292803 -0.502263340830279
1.42877705497482 2.46920463181230 9.193341823567321E-002
-1.11808601561406 0.112155508292118 -0.854289091929752
0.686012906621444 0.664173749522053 0.337265589583422
0.696622397210789 0.980184698983848 -0.914942457105973
0.798096560329521 -0.834338235273024 -0.279635660949671
0.566780147604577 5.919388202386221E-002 -0.723707797298465
0.495304086244420 -0.121446782881962 -1.54640115639082
-4.641292805460837E-002 -4.813450115501611E-002 -1.92575299865548
-1.28366728780167 -0.441946534472248 4.189725570854903E-003
-0.449413007302270 -0.365506060165663 0.224916110768071
0.655180753776908 -1.45253687312251 0.136654786656225
3.093516804313371E-002 1.22794446189383 0.216723354291034
1.11252338320706 0.412419059835379 -1.40505003910512
1.47970607119114 -0.475777196633980 -0.771758848456312
-0.724985315925781 0.641679329709656 -0.154987547259109
1.30432175270355 0.573835166325787 7.936064964933309E-002
0.128179162094370 0.111337795894542 1.36564222434498
-0.959438185618508 0.444806585550541 0.655741372995958
-1.20839101789990 0.372134437718265 -1.06534076609030
-0.821462270634808 -0.831967582048333 -0.295362132040807
-0.534039149966533 -1.29380691870837 0.544599072017887
7.457339015386473E-002 -0.539533877819216 -0.454583247821042
0.319995603632926 -5.818029994546942E-002 -0.581532746315089
-1.18310345492930 -4.412051547328632E-002 0.154786705394636
-0.139199964470650 -1.23526530980414 0.215477813054107
2.44903532411993 -1.80340535379745 1.05234529822955
-1.12047451093388 0.174787246481241 0.827283110601436
0.811220938076492 1.45058133257461 0.393543227902287
-0.321620187241824 -4.407774180526858E-002 -0.445689150999762
0.483293573485474 -0.429105526351399 7.839603162438050E-002
-0.444139389321727 -0.143046499185759 1.16871665174943
3.610139329924553E-002 0.869995005694632 -1.57111186163940
0.900999712553541 -1.16628351222991 0.490337155651318
0.429857004926853 -1.20925571611562 0.850817722184804
0.637692105640161 -0.863580689651621 -0.880378602477271
-0.368438425418191 -0.559160434063597 0.557057521701237
-7.756275144047474E-002 0.535649011334795 2.366086346078642E-002
2.73747857785651 -2.06651152455360 -7.947535659664414E-003
0.800859957659207 0.421008909227131 -0.890951648816728
0.524592301719326 -0.216757344695657 1.45109728670371
-0.348195018301295 2.00942274298321 1.10290764943085
0.649414667168851 -1.22322981838585 -1.50253602697327
1.10531363667498 0.783832717955729 0.511970017040702
-0.988320143580697 0.776051538608975 -1.51364908120387
0.807605824263487 0.681886280259596 0.335421911299789
9.956718269734982E-002 -0.432625241756380 1.26247216571200
0.578069194166249 -1.00315949573255 0.939100970098737
-1.41331191212066 0.119259399716302 0.202834655960667
-1.33048850300550 -0.936919831348862 -1.83926686149496
-0.372294123195621 1.21328479703297 2.45560452148018
0.655737818543691 0.115715068985078 0.754477008100146
0.743088027682492 0.850762884251669 -0.410429962116814
-1.32958020942043 1.28070077561588 6.307926719962130E-002
-2.186187580366409E-003 -0.672363115299364 -0.823542520503622
-0.216436338858350 1.27848069838732 -0.976495399844837
-0.442208105676384 -0.323461068597735 -0.230441899560666
-0.772100277869182 -6.753604292618078E-002 -0.240814684276871
-0.153409031426763 -0.206092134722910 0.243805146942735
1.835619188998262E-002 1.07892181024134 0.238665062281022
-0.591119932875830 0.913552591319870 -0.509527199986709
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.8697099242192 22.2687308507110 11.7685547332626
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0310319685170 -18.2539589595801 -3.98474729239010
**************************************************
Configuration num. 426
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228160518661396
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06909190823598 0.379317910238885 7.413318216372841E-002
0.814421339808591 8.84400627904697 6.688163761278348E-002
6.308742725977032E-002 6.837668410011530E-002 10.6751305153510
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90979467386358 3.79045121313551 0.293833384820771
1.55623734053461 1.55363394480088 1.66266982975700
3.62074503170895 3.62111312735196 2.89992642160465
1.49978622869466 1.53474615367373 4.32982985537909
3.88263954262997 3.66434596148229 5.57872935577819
1.57440298122754 1.64809934352505 6.93029500412470
3.76969446129782 3.72477834005242 8.20030331054305
1.49628287989120 1.82810360669198 9.56053275164836
4.38778225118541 8.50377504612984 0.126993867546270
1.76494740969305 5.82113610548001 1.56290388788530
3.99865055522845 7.89379419142919 2.92977009616839
1.81572742683363 5.78114803040680 4.19592901662892
4.54610362571890 8.42485162056419 5.50918114252151
1.79035351962418 5.94203624379533 6.84750151655882
4.02237794146097 8.00080126857772 8.17035140625770
1.86782829471213 6.09712227417150 9.67095705650887
8.68334785333203 4.37979936921423 0.228241093641170
5.97331608582121 1.70118114029731 1.49898657583146
8.11222863372474 3.76906029368170 2.87905672792936
5.89476844201794 1.69000335462888 4.34889146236220
8.71927755702062 4.22791431631833 5.47606068590089
6.05011114784584 1.74617537368975 6.84334128193652
8.15463152391116 3.88617205945183 8.15017698119244
6.02268732652739 1.75118081058048 9.51648109216489
9.27366823494590 8.76326792105842 0.345315962055707
5.97031445768725 5.87680031880355 1.36934257244136
8.88640239508229 8.45042654152624 3.12465513505093
6.69502443409075 6.31005702846078 4.03168723918750
9.21432519906899 8.80966902401819 5.63510643335866
5.99659512122033 5.75556065828114 6.54740030076653
8.91261918578313 8.40272742851854 8.36764677517527
6.60554814915146 6.33420856985467 9.40518094714728
0.582447879929886 0.763154070961440 5.64534886222557
3.03564205927995 4.51832437479459 1.58994966179357
4.51480522900217 2.60484915008953 1.49146395767157
2.26622486731692 2.28701501247093 0.281524736816698
0.768249408778998 0.703070707772389 2.98557635770735
3.02972305692674 4.44813139987961 4.32386446191318
4.44375659391684 2.63726309091726 4.24348490948475
2.33952752331860 2.44886779547453 2.96892559323502
0.463771052074358 0.757074394631026 0.248167740415223
2.77792096555841 4.49572052224547 6.84736571569895
4.50859964221564 2.90311945545510 6.90971426817312
2.31730067783790 2.40658426552912 5.52263241681140
0.699955137873066 1.29212843600340 8.28046774521994
2.95729731888225 4.64719646574256 9.70779775885046
4.66273182105586 2.91151475166661 9.53101425738131
2.51232832173905 2.62055833700174 8.24346349899665
0.809395333256454 5.03429322284157 5.40635337212389
2.70013315634975 0.234141389303789 1.53275836265636
4.95955677444514 7.40681467727276 1.45931347060065
2.54382901600125 6.77347799115131 0.268132834087868
1.06003759807240 5.14253944979968 2.93123377946976
2.71884897496420 0.202345369714729 4.20202091940408
5.11179443488176 7.41761192579758 4.17539362819746
2.79558519122012 6.73525262422321 2.95474955214844
0.910611894640805 5.09617580917499 0.236524920030120
2.82908774541777 0.245691256294761 6.82707021431509
4.96060002768964 7.32987480675020 6.76381542623862
2.55676533789702 6.65045430549556 5.48888302118141
1.02414625391870 5.26857033492536 8.32597699355156
2.65208542186747 0.328859963013486 9.40019115527781
5.02949014011065 7.45506889467103 9.48603040301528
2.87451817259473 6.70436898845263 8.21808008650696
5.10253411154432 0.632919630918604 5.58949188058045
7.56350010836127 4.79454189938379 1.45955508868909
9.18001944957894 3.28427200444590 1.61871096158495
6.75638179485657 2.48366483831880 0.252518707970440
5.44243779012752 0.680036763805221 2.86982364434018
7.86241150678414 4.86618559086447 4.13749690270486
9.20301471425314 3.16759918966648 4.24369926683568
6.85136913967555 2.62801044553692 2.88883631045101
4.90091509509375 0.663756567503645 8.983505847373513E-002
7.65478623589565 4.77699521602552 6.68796566038971
9.30627165185190 3.37620130926134 6.91823739730383
6.56111873763755 2.65310300332954 5.48261991108525
5.34937797745617 0.911518083633516 8.18101522654224
7.81711717955957 5.04717508467536 9.49501274259261
9.30146138647529 3.50746959109436 9.56627452501268
6.82145780638771 2.81483049983125 8.17149918228181
5.16230474308913 4.82226076764514 5.59823303478299
7.80710642280413 8.99767733763199 0.910248531490309
9.70043398207574 7.72042500642084 1.69915263254774
6.88745474811769 6.77530676243370 0.279317106044214
5.82461360431612 5.62193212240840 2.91828140685038
7.37741658198989 0.586401500438238 4.43999617276097
9.74992593536088 7.76437735697980 4.36028263169925
7.42726856103139 7.48968001129575 3.07181794997444
5.16631052253965 4.96114690058890 0.389224664875163
7.45079574472204 0.579112621128652 6.90488476774771
9.57697936347840 7.56666608800395 6.84548712911713
6.92262854253834 6.68520328363841 5.54976006944309
5.92599279618531 5.63391674386454 8.15011935073692
7.47584786877949 0.753442496032376 9.43992205478346
9.48626229296311 7.50620628202520 9.85430551777045
7.36427514696817 7.54310915324005 8.45837830064094
7.05668738879301 8.73378826227538 0.264907168613428
1.21949026572726 4.31692487455947 8.22065746826569
7.99206847995924 0.862554975083465 2.44653532524422
1.26776057249624 8.32727334416760 8.39420885522678
4.80505070561126 4.25016245796926 2.80630945172956
4.57367076836445 4.82065567295800 8.27426892764045
6.72555742048806 8.61666345902564 2.76416651133434
6.80660565455644 8.36673468772599 8.34937825441042
==================================================
Total energy (eV)
--------------------------------------------------
-739.817627453198
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.705587150823638 -0.131520112490108 -2.19550900538699
-1.75323499915474 -0.267043513198999 0.480793377653648
0.244550753479538 -2.17088836602746 1.72155846415196
-0.944013641999883 -6.677894769386586E-002 -3.13274982502945
-1.05976875806996 1.69741459782750 -0.837644728122286
-8.032231592905348E-002 1.19056997916369 0.509608451991971
-0.996433746579431 0.434578489091491 1.55553646425721
0.978774920016931 -0.202907251137123 0.529368548388571
0.348851650082590 -1.09026095539782 0.813832932389492
1.18905634078007 2.19455399838664 0.304164743584590
-0.472487396562852 -0.106839974376400 -1.33361621549983
2.20481473170582 1.72948375010226 2.81550479202928
1.39079670643227 -0.155787735926365 0.416417391862694
1.59686481067190 0.500156689962126 -2.14269690403294
-0.290372749207000 -1.13526436286287 0.233824650206376
1.61841897418279 -1.28210932501994 -0.414345048563796
-0.102434109894369 -0.409207075391267 1.03876966554444
-0.268950807904143 1.24618146933593 8.995135715273878E-002
0.451304915113164 -1.06788796648935 -1.50285520307664
0.144530418883353 -0.795439525118079 -2.22456088257989
0.852636875127788 0.517376836813941 1.04474291334685
-0.505737714263269 0.147887148925236 1.08267736965467
-0.966007512772401 -1.00219670861587 -0.204029095558300
0.255621044496807 1.63693106095642 0.499845279586056
1.44231996132029 -1.76261521171522 -1.58314395405632
1.86043538960133 1.94279860225805 -1.14560877091978
-6.630698835789933E-002 -0.986586902271360 -1.13612692934538
0.726324799034103 1.81352602189350 -0.759389144273421
0.751251639398269 -0.433316103768703 2.53294209365151
0.942797026759989 1.21482966020349 0.934850432735062
0.923483465541193 1.58646872102119 -0.404195612094024
-4.025337537555745E-002 1.16966353293622 1.34770577117537
1.03677573152032 -8.061747586841250E-002 -9.425284111800077E-002
-1.86531396135383 0.472190460134100 -1.13361053002321
-0.981347436981082 0.878935769058155 -0.256233050514145
-0.233992206667377 0.630507165480877 -0.655386000630340
1.00317268866432 1.43994659855876 -0.280101425771872
-0.809322346770831 0.915346993082917 -1.25629984234068
0.621004184041368 -0.471692574702023 0.546321057005907
-0.461407491609297 -0.629818608129653 -1.08332197848321
1.29883741272290 0.758036172267751 -0.176525529668619
0.807243571887839 0.200987416075071 -0.546647893358557
1.47803910402769 -2.51705101125294 -0.569188223497236
-0.499793713829509 -1.27754835665174 1.54219862827258
-0.311632550108092 -1.48063659233780 -1.72174376981617
0.727637264704289 -1.11440642949637 0.555923490870393
-0.517816933389665 0.625672316951274 1.53097200679895
-1.83441522132505 -1.81039471440158 0.565603772495342
0.281544530867611 0.685945927565153 1.09884644092091
0.443748881322587 -0.633340735569137 0.105562320193105
-0.873051956643817 -0.340425117872265 1.16180353744177
0.725528385823354 -0.127284588130222 0.713874924786258
-1.21459863647571 -7.679909826496094E-002 -2.23828345732014
0.920399827310816 -0.462501086592318 0.521858363735051
-1.14426789226662 1.08224007405160 -7.936885559677099E-003
-5.214190460679333E-002 -0.355810721345976 -0.643924378941469
-1.55858267169397 -1.07883836982648 1.24876147304116
-1.47083895992451 1.11779923040648 0.608582720065440
-0.375901189371566 -0.442416514073135 0.705849631061927
0.437782605566701 -0.461329389637274 0.940190410757682
-0.700183316099617 0.619659614494073 -1.48900125504163
0.866824291891235 -1.26136128222099 1.04385849923705
-0.493903051722106 0.710899540051854 -9.899283499190242E-002
-1.37467789387027 1.15898254706586 0.121297134094375
0.485037260869598 0.880511925482866 -0.502930199821446
6.380409691075985E-002 9.512012890278590E-002 0.741639522784711
0.880698634634699 -0.415053958394226 -0.225673773366353
-1.33445086671594 -0.408597976046296 -1.02396147646728
-0.605237064093944 2.34984924403252 -0.944493696504861
-2.58996693207163 1.75449093936715 -0.994962699853864
-0.175944604250496 -0.777906515691709 0.310711180561612
-0.872933175819102 -0.412162325231288 -2.915099890678882E-002
1.26842623188754 0.547156998428824 -0.623345292492484
-1.04273011819598 9.120371898232028E-002 1.53612053161013
0.221280478990948 -2.292261596565765E-002 -0.247230483650334
0.901801663098679 -0.857599293268040 2.05683636972624
4.773719879330773E-002 -0.188845501354779 -0.359046307657701
-1.09062581100336 0.344011295171747 -0.506162368957232
6.305141082286381E-004 -0.702158899772704 1.00764170701179
0.768879566141082 0.117747388625478 3.035850689448202E-002
-0.729461376492083 0.110158517151590 -0.616080483942340
-3.60941090723070 -0.239671003534643 2.81971733553166
-0.183601941554855 -5.187034547911034E-002 0.457185844457858
-8.522440559028877E-002 -0.719341442063832 -1.07971549371449
-1.314341335120254E-002 -0.690002652452345 7.246166657729976E-002
-0.542751006610434 -0.110411791981065 -3.325894050165767E-003
-0.412396133077798 -0.210961210760501 -6.665593844513751E-002
1.64273821203424 -0.782159426808444 0.133115641893271
-1.28286422658939 -1.61443139705259 -1.87619849918067
-8.628326763329962E-002 -2.926024286769505E-002 -0.438896870531836
-0.698040248239326 -0.803164136339487 -7.526558661522112E-002
0.816351928178195 0.622347096852109 1.04439800784173
1.34321701534959 -8.210928918229671E-002 -0.406561936511014
1.25598135053609 -1.16839764273322 -0.795125862071109
-0.508143177915137 0.746859286585663 0.687473850593939
1.65447848521246 -0.512938646781742 -0.334723134007751
0.502120875422167 -0.522602136311427 0.811461931705974
0.666501555153036 -0.490718470421968 0.450670626195688
-0.515425272297852 0.412307268263970 -0.911185459191955
-0.592327673164833 0.239296299713515 -0.527756524622763
1.19486580515970 0.585729288724121 0.337211521965451
-0.251096697560199 0.280048503435539 -0.263669915686559
-0.131726114104551 -0.940409747370549 0.956163017843207
-1.30476789116611 0.954999196304797 -0.295795632219688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.3855176272279 14.4754406770011 12.3275701010009
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.5423888007710 -6.29935965685384 8.21407032823578
**************************************************
Configuration num. 427
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.228160518661396
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07033870947956 0.377717608732715 7.527913761848555E-002
0.814515189559959 8.84499023629622 6.749802668487073E-002
6.308639176419852E-002 6.837556178848098E-002 10.6749552973898
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91213690024529 3.78891811210875 0.294040075553109
1.54710370684622 1.54131639263646 1.66547325929434
3.61155671219683 3.62165035069958 2.90139315310240
1.49094814965911 1.53493303179741 4.32520087571752
3.87892404474928 3.66611528996314 5.57626595544312
1.57876753443980 1.65600372597494 6.91994991695720
3.77540009416753 3.73745226179976 8.19529243274030
1.49518806852744 1.82826731606450 9.56852892648041
4.38344083119979 8.50190415917458 0.125545375092906
1.76370117490843 5.80781275866596 1.56604212941364
3.99987194026170 7.88885554059891 2.92713189966067
1.81089283043188 5.77613812944514 4.19081281055072
4.54024606879670 8.41998145578391 5.51501603834834
1.78634423710805 5.94287996471410 6.84955534627785
4.01827662741151 8.00089090875069 8.16488062694758
1.87393605953125 6.09137394222893 9.67273102865201
8.68634950584125 4.37805293096849 0.217832449183815
5.98000964216172 1.70283619496060 1.49008992245989
8.11368399581030 3.77389651964502 2.87717787226232
5.88750959627383 1.68533289735958 4.34153940035461
8.72138793868139 4.21075399339733 5.46718271150688
6.05160218276804 1.74749685254893 6.83063200732333
8.15465921218015 3.89074306505665 8.16151325255750
6.02624431079245 1.75251993818361 9.52201444169033
9.27416091419042 8.75754578536480 0.355464350337882
5.96656989264706 5.87390258896117 1.36927790169645
8.88336440329094 8.45148264422807 3.12041491286395
6.69187897687288 6.31972720727719 4.04258316041148
9.21285437972852 8.81580668443875 5.63221321558154
5.99994091032914 5.74954106765660 6.55888318680007
8.90317813237574 8.40193269137117 8.36863677752330
6.61430874478200 6.33002280291313 9.40443216672398
0.581203522202399 0.770050849875916 5.63949254599076
3.04260054236510 4.53143239232776 1.58061294568187
4.51764785297549 2.60027610443605 1.48255234590133
2.26466211910450 2.28459066274581 0.286628201244331
0.792594347720627 0.705290791739060 2.97766753594699
3.02707398880842 4.44003945352196 4.31872855074500
4.43298497667308 2.63358139370350 4.22880248482418
2.35788994286828 2.44635320604749 2.97497355133717
0.458922114870227 0.758155898397777 0.240615942161032
2.78423083827348 4.49538897294933 6.85171775076946
4.50484164364655 2.91059846780240 6.90124289145606
2.31099782443220 2.40210671809064 5.52816241988964
0.708359625610262 1.27777728648319 8.28352304316866
2.95491258068296 4.63929541447703 9.71400335539360
4.67974203485756 2.91890450010903 9.53775485768755
2.51586771271104 2.61822037228200 8.24063169617723
0.810500170435382 5.03653096312893 5.39717214587301
2.70310265267068 0.233010015267878 1.53246486076333
4.95137660270658 7.40583867942294 1.45385019877412
2.52923080637392 6.77447941906296 0.283350547005279
1.05569438057544 5.13631832765600 2.93794257891021
2.70667643815913 0.196542534581824 4.21079642677971
5.08812855005622 7.41598000889792 4.17464747897230
2.78903295861282 6.72673707317906 2.97233090927359
0.918913595037055 5.08320907081603 0.229590802041392
2.83265818823099 0.250640135610777 6.82456216563433
4.94295994749631 7.33501651922987 6.75931491920990
2.55743368358510 6.65135965950620 5.47675015743016
1.02803389049803 5.26129613400769 8.32332824840784
2.65326458212449 0.326489914069549 9.40875115449620
5.02472468143764 7.46927056731942 9.48428239560511
2.87907929062135 6.70007863114132 8.22183003315407
5.10140756128020 0.629044265523848 5.58229490388679
7.55965422480583 4.80072955484168 1.46917966912028
9.17959665863391 3.29759776567324 1.61468466449513
6.74974309438364 2.48503065849833 0.236899542618114
5.43382586265110 0.688169650677526 2.87984417564127
7.87021132814466 4.86634665111048 4.14253546979199
9.19577255545806 3.16647678415252 4.27359330633014
6.84106233514645 2.63734634427681 2.90526345366609
4.92746618195595 0.667780952157580 9.616720457146069E-002
7.64223483952229 4.78093425944901 6.70208570493250
9.30078824301654 3.37999207182981 6.90700863268366
6.55800728226755 2.65498376463733 5.47405022900971
5.34607239573708 0.884053051795816 8.17854012756946
7.80439008031203 5.03098711400964 9.50762957971233
9.30955084711780 3.52030527688558 9.57310589746879
6.82649751010481 2.81193318100178 8.17221718670038
5.18214673771485 4.83260743479122 5.59469065607510
7.78170024503488 8.98187564334794 0.919514667078426
9.71666593981038 7.71596788728579 1.69926637613086
6.89329164886276 6.76278107016676 0.293301262052968
5.82864724498063 5.63053831240547 2.93137875983200
7.39181061531834 0.579409073634797 4.42479758056111
9.74693598520873 7.76788661017618 4.34966703063342
7.42524255670823 7.48801807273693 3.05587014107653
5.16598386753707 4.95545492436616 0.390219301565151
7.44829343890180 0.564983831643048 6.89406178161859
9.58361736671433 7.56885989469377 6.85466090495822
6.91598957500434 6.68424681436699 5.55326883004594
5.94068459427318 5.63281787279130 8.15179904883374
7.47471027364746 0.749793888363109 9.43817710964528
9.49090526353818 7.51485492383834 9.86879680067344
7.36979248065132 7.54360561938315 8.46796155788147
7.04331421486716 8.78016297604504 0.272169149196074
1.23808686941472 4.30438123472269 8.27767311800701
7.95905523183530 0.888338419101800 2.43428393346696
1.27108373296669 8.36192767242338 8.36148818995628
4.83918247927965 4.21754928387649 2.86043129516001
4.54115331489256 4.90048820795772 8.31609573171312
6.70528646838788 8.57433282600552 2.76339936535179
6.73593491688789 8.41015063464469 8.36783731505308
==================================================
Total energy (eV)
--------------------------------------------------
-739.884342846653
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.801094992812446 -0.224511016979999 -2.19013793520383
-1.24638953311120 7.978169697221554E-002 0.250513240633884
1.07508164285060 -1.83394750756745 1.46661509332739
-0.470410118830618 -2.164521050119148E-002 -2.82073917587490
-0.891859175775636 1.84132619044403 -1.18169174968394
-0.275438478668390 1.02351615738952 1.01695391429973
-0.600315365987985 0.982517207407223 1.75928059253143
1.03573695510537 -0.320205647420350 0.228615875715505
0.727130382155150 -0.811582529288810 0.861801576985315
1.19258622374434 2.32232106591991 0.252484299100514
-0.825267362597138 -7.296625778275012E-002 -1.19039150509867
2.41146444331952 1.98456767818604 3.18473761218366
1.16177620262154 6.529510398831047E-002 2.065912577514483E-002
1.68148098936571 0.452157114298618 -2.44786383817811
-0.325235784114629 -1.03325713550356 0.337573869218281
1.54208048220731 -1.02831843280907 -0.282123300436657
-0.416576893216951 -0.146668175609638 1.72672931472570
-0.524703244016940 1.06091094954724 0.521499221777358
0.121163552183471 -0.901984841592733 -1.43280936801311
6.440502844282382E-003 -0.654216613027324 -2.38133733949142
0.490644548005895 1.47964026682938 2.01816166226474
-0.488643137264852 -6.870192054644700E-002 1.28102694896894
-0.939434229370618 -1.01119799299937 -0.673244914552878
0.219725559193026 1.50943547312080 0.218235549304740
0.810031182520339 -1.68301246934375 -1.47046133399655
1.88898630743837 1.77379988613041 -0.673477689725620
-8.056831566113341E-002 -0.504335651215745 -1.42183778137472
0.702150958157148 1.58134926107561 -1.01601146187819
1.01630938792017 -0.730429558209405 2.55249254713959
1.25200513883083 1.38864862486127 0.710002481836149
1.03026762329881 1.50691964620854 -0.311331688938857
0.142413995059784 1.55758895973941 1.68408426751435
0.888105201321088 -0.258169924268476 -2.705283709928116E-002
-1.72556473750508 0.217709166816424 -0.644185357059640
-1.07460205459881 1.08557586747714 -0.223401858946230
-0.283710065054336 0.605286795982021 -0.603911077616589
0.299506875220494 1.30707952465322 -0.258338883450582
-0.903831829972671 1.11397738273007 -1.04403455764739
0.764849806738786 -0.605729155595716 1.17441176479808
-1.07908916365216 -0.810187375371595 -1.31123781013697
1.27211688882150 0.794650823073335 1.669831037188475E-002
0.715498412261757 0.290030084077424 -0.779733178084701
1.75321791332621 -2.60704590920764 -0.183634900820526
-0.351999099690486 -1.10429579253249 1.28739293210542
-0.188600468670637 -0.893342439228070 -1.85024715568496
0.617335852606402 -1.08743602888459 0.601770406375438
-0.737898223727192 0.620628445849163 1.08194840701539
-1.70792307366888 -1.63121751214564 0.647666665636222
8.602953801063210E-002 0.486666304516561 1.32453299179105
0.404821115114437 -0.623208957691669 5.949190655836354E-002
-0.784156608157812 -0.435162709916418 1.20546556611856
0.935526646522044 -0.213597510407390 0.428523645297936
-1.32245876504292 -0.246105363659923 -2.67303644426012
0.947106888871414 -0.390580791567061 0.463336423977335
-0.637177627265498 0.981121745613323 0.132686879355824
0.122370642958538 -0.216821626481879 -0.992913145885679
-1.70958540769604 -0.944764292056127 1.35998358256591
-1.60207014939863 1.19859326038478 0.736157894150853
-7.609774941222501E-002 -0.821014788873372 0.956038702121533
0.294292631616992 -0.578448662665618 1.28382698536840
-0.704604771079072 0.544127460445032 -1.23655365336388
0.752925319783071 -1.10712502206363 0.954879986585314
-0.316460324119683 0.468398161639789 -7.543487142075682E-002
-1.47989274451471 1.19143732831694 0.135393387191221
0.558723110075490 0.923486127735189 -0.413005700855834
0.279469247980922 -0.111382408902173 0.553220736506663
0.946674848011497 -0.697732633881165 -3.707301931640020E-002
-1.00460580955718 -0.353013028751742 -0.726263146502834
-0.201910793426051 1.55790875612089 -1.21624544304142
-2.69061583164126 1.82794031677569 -1.10011286100255
0.185136274094625 -1.45036502716097 -0.724666777868805
-0.621326208979784 -0.368098432229855 -0.319215701085602
0.419960120553686 0.281082646145987 -0.819540198567204
-0.565893988008299 -0.105249176009359 1.17150776222630
0.242185771396823 -0.227405469240591 0.198891063139394
0.877343975480923 -1.00362231576728 2.05853360534099
0.236592431023357 9.327304795894688E-002 -0.328662591997163
-0.999156240201033 0.415283574497348 -0.577161480157917
0.148953330185134 -1.15416106051695 0.584896199664540
0.585193399016433 -8.997967832582886E-002 -2.763262675886258E-002
-1.35502747291119 -0.414684114684494 -0.827458056104670
-1.93675018810696 -4.135084841511225E-003 2.90899967470539
-0.588704406135128 0.212890474167144 0.680408287678199
-0.186648850973290 -0.652366287784447 -1.49441238311698
-0.201148105278173 -0.749929693399594 -0.505507147455659
-0.896792934417409 0.191044675565202 0.110015678890426
-0.301304502164617 -0.331612396367687 0.167105290228709
1.44199503026963 -0.633081234880256 0.286967315219112
-1.25200038351143 -1.53622964403437 -1.85233364402362
-0.282514371520345 0.261700179531564 -0.378390504739266
-0.676112101402716 -0.923629676599082 -0.298815013718395
0.901076688429419 0.866422493502625 1.28631566412000
1.15181164956785 -9.127822135574645E-002 -0.223696440835949
1.17027283775899 -1.00476127903614 -0.595498031342927
-0.335864659212046 0.659809304176196 0.310652090423434
0.548413263492224 0.499979514631962 -0.410333349435877
1.204198835142916E-002 -0.906170811782675 0.275422232818292
0.612357999516714 -0.298275805642704 0.300853752878694
-0.195146822249665 -0.117488196967844 -0.697593520941590
-0.939042103007191 -0.113320638867926 -0.302579226304605
0.606496877292415 0.492866801734632 5.431076247541086E-002
-0.689601885917214 -0.628806717050777 -0.455595064835516
-0.245597715265037 -0.257256018703575 1.08989588164046
-0.142482801560842 5.989058226048034E-002 -0.242985930552677
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.2828693937231 8.44516300286025 14.1011986829289
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.7229336501543 -3.14622246683329 10.4600091831849
**************************************************
Configuration num. 428
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224997455830230
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.08098537456030 0.362898180176245 9.382462356442151E-002
0.815712229620300 8.85741576925810 7.751748162282882E-002
6.313068778195609E-002 6.842357158923956E-002 10.6824507016474
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93298920140602 3.72291618472278 0.232285437742353
1.51869999144034 1.50111171652529 1.59904318337387
3.64633629850896 3.57161619696581 2.88415445861309
1.51885278903377 1.55062844932605 4.23390327150477
3.88284576870458 3.75563424491368 5.55639552967466
1.54018793401523 1.69222386688297 6.94072458879364
3.74430759117834 3.74764580208914 8.27106759285481
1.49357528361419 1.79330099220453 9.60341994067910
4.46093815153275 8.51294951521137 0.214447430555495
1.81833120416861 5.88828457664949 1.58060152684068
3.93837279380091 7.88253274589572 2.89673179499446
1.76670974098263 5.87789561288522 4.24524823443301
4.51072152093136 8.36616574528668 5.58856876594028
1.81162908735835 5.96502316019092 6.77166839718022
3.90959852803881 8.03326402241189 8.22783118917950
1.98556956439806 5.98783318885661 9.66593045698119
8.60841616414890 4.32107058447930 0.258165782325270
5.97209270403870 1.78720207943008 1.49727977937046
8.06258131760931 3.82345235023090 2.83459813810015
5.89899393552162 1.65266599036012 4.24861195007833
8.76017406481004 4.22624480058875 5.57557906404095
6.04238376706253 1.71700798465087 6.76779723191347
8.12631877222115 3.85660333089742 8.18665153588914
6.09578923291819 1.82319847054201 9.52839223471666
9.28129073067258 8.67015896176536 0.385433117922460
5.99118221600888 5.85313384418044 1.39129240711685
8.87204278484714 8.44824217006994 3.10647518575910
6.76372529006703 6.41666953082027 4.05940185147653
9.30774640410318 8.80788162217838 5.73226654618083
6.11543985937436 5.77298888689253 6.61983970193706
8.78918829251565 8.40282508592904 8.44130788519308
6.68612562888605 6.37782335247142 9.47325822077640
0.613707053291715 0.729530811814216 5.60412675321054
3.06604262266172 4.51745496585622 1.51707049841963
4.50404256254588 2.62737097051204 1.42914228935784
2.26828514648138 2.30569017973228 0.299241425512675
0.829363488376227 0.691811509631092 2.93395111217450
3.03929981671675 4.47900836381060 4.20213614167951
4.48456321112723 2.59090603668138 4.24720265322586
2.39172115510385 2.36804325149711 2.96188067175348
0.494697395132425 0.800234983347362 0.258210348649305
2.90436036673461 4.60109079731509 6.80673328658674
4.62049943286833 2.77350966742662 6.90842436747916
2.29962200898938 2.39267167644971 5.62970081884915
0.743027293836711 1.23598592780381 8.23910732449205
2.97794908096492 4.51370894734452 9.74557060976521
4.65161796119214 2.95653452014522 9.63100504061603
2.43801711003111 2.61466258152895 8.23434531584470
0.774881597305390 5.09521788625972 5.48331667628184
2.74222063236687 0.161941840214851 1.45733223444031
4.88410917393399 7.30318550686596 1.49967950773148
2.59035284900321 6.75313919631472 0.386701211849470
0.960789305181417 5.18748199656611 2.88122597907804
3.45160850623213 8.90991915509464 4.35596588639819
5.07532325530030 7.45120204297642 4.14493047636147
2.75770070292713 6.66260120058833 2.94744965595603
0.806775943062725 5.02891683379963 0.347438902029802
2.76053695600983 0.376975359381421 6.92829187422479
4.89021814292612 7.25291427105539 6.84180871881404
2.54579391867342 6.65050968998789 5.49494366797758
1.04894427748501 5.20346429170292 8.26365922335198
2.61114205830467 0.309893818775417 9.52474433916166
5.00819870920087 7.51549948616831 9.54169513441412
2.83805482011132 6.75594836973778 8.23999166717009
5.10386802971678 0.661062199975368 5.49296223430134
7.54174166288303 4.77820158479062 1.50508967627866
9.25401783857816 3.32444506316981 1.65132336475375
6.68215571488483 2.53346669633133 0.182368810785028
5.36049458303545 0.775460584947335 2.87703522358511
7.72690141579416 4.91662627836814 4.12639607893810
9.26644504648861 3.11190773869917 4.42791485668797
6.85358698844147 2.69387182660488 2.89816894563387
5.08891361438325 0.749446005288424 10.6619103660173
7.58966434587985 4.81201999219694 6.80180316326554
9.27036382498627 3.38721828059699 6.97751213783706
6.62134265809748 2.51682139087641 5.48308651961239
5.31987516471229 0.857542518220191 8.19373516681542
7.62889447874777 4.90312190647284 9.60506802204569
9.27775852448054 3.41825954013649 9.67305337359569
6.87495823935268 2.72461283913401 8.17281308509251
5.17502030257745 4.85261716925172 5.54848082295519
7.68778087168986 8.85925458684102 1.06836275909537
9.74672766647235 7.77182731701622 1.78567739234552
6.91522586138201 6.65498859903999 0.246634952605154
5.75943588067819 5.71910260746755 2.99541643784303
7.43082986958846 0.552671588009698 4.40458073824240
9.69132403386597 7.70619238032651 4.35591320519958
7.56110009825983 7.41189277037955 3.08085737749046
5.15659890052634 4.88003339537585 0.356218101821807
7.32697613942047 0.506076414036299 6.89286422097993
9.51286408842601 7.52854003330214 6.88687849722695
6.98301430161140 6.78708655201483 5.60575496179804
6.10828012143689 5.64304603904059 8.20591896151468
7.50079271913352 0.712886166498474 9.55141456628162
9.44361137613453 7.49910233860614 9.91589423570873
7.38998048021383 7.56020328936012 8.48820689423224
7.02252646322428 8.56091320377100 0.343328158181147
1.50433096604276 4.25961525451519 8.17091907627938
8.04268171813858 0.800668607277923 2.36983896755763
1.13001721074871 8.50235827886186 8.43321254589297
4.84617745645472 4.21694010916994 2.73088745748262
4.63891070955892 4.88752861265422 8.25389181180214
6.60867391101911 8.70345980492306 2.97656080373348
6.56179110357126 8.65867825324688 8.34549408504536
==================================================
Total energy (eV)
--------------------------------------------------
-740.067205423842
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.161291075125867 1.28941406629262 1.75760012112968
-1.03809334746822 0.688644102482589 0.572222478423447
0.495443160196660 -0.469784482618604 0.147770535132053
-0.331842445312049 -0.178534450452569 0.738487335305108
0.837308220791589 -0.571047269301161 -0.103584179669444
0.375435091740938 0.323834692042270 -0.464280478784653
1.81775552471750 -0.446650697312004 -0.718329311012529
-6.688946821084708E-002 -0.666932642521761 -0.537692819979055
1.34296412964894 -0.807750603998446 -2.16565856512322
-0.872317572291045 -1.22745088816947 1.56350812269110
5.530393337310947E-002 -1.14320828962276 0.633878218161806
-0.183372304446670 -0.516334153015475 -2.38020251249754
2.10777912816467 1.18908067358343 -0.878055586561110
-1.01815642487977 2.357830074651015E-002 1.12700131211086
1.46034875706035 0.395745240298232 1.17590665829654
-1.12859244053327 0.173877026036988 1.63628873930914
1.27964635882176 -0.145632464757560 0.683835382053435
-7.906242590580860E-002 -0.237643022366899 -0.963289129188711
1.96969015080261 0.129919069764729 0.521125074944343
1.23150289812977 0.642625864911773 1.90878452002975
-1.26723492603388 0.651812587739948 -1.03312227557043
-1.42241430232604 -1.02211873805379 1.58150176960297
-0.650024277866912 -0.304195336882720 1.39480534956354
-0.634033695834968 -0.878423314320948 -0.317602589945895
-0.849806901133960 0.933833527614268 -0.347048983416358
-0.867030382577907 -0.612187311172760 -0.352996760571482
0.452537075561474 -0.760361734888341 0.818690289017232
-1.42146689442765 -0.559112883528819 -0.471515627862795
-2.21451351524701 -0.530726268695052 0.108408259951391
-1.13144388188616 1.336871393583911E-002 -1.73096445973397
2.85941688839359 1.58005004562431 -0.809853074517230
-0.986808340746283 0.424203240044188 -3.67770352241934
0.692672045994894 0.123795356568132 0.749605783762913
-1.88808791947689 -0.354893650238092 0.514106384664332
-0.335753090597118 -0.904791234954934 0.837453067345816
5.213255899511957E-002 0.250426197397770 -0.912256712224352
9.116056944426339E-002 0.898016289686237 -0.345258985660513
-1.03683088554147 0.433459929120506 1.36441245228910
-1.02465189305958 1.62364156441760 4.758421830087917E-002
-0.355000485776543 -0.263371938930001 -1.27912760868807
-0.505462197387971 -1.29911243792715 -6.174257640514270E-003
0.145793950232531 -0.990448988671979 -2.111501145549380E-002
-1.66064693190805 1.43554666917183 -5.451918142340698E-002
0.249389858867668 -0.191333818757036 -1.54409409687927
-0.938952651785703 -0.452433648647698 0.843906147473306
-1.16499866767179 1.51709727460648 -1.17458633392170
0.259347662868153 -1.18609351513514 -2.12713795750889
0.432020309795314 0.940322824430126 0.807578104490224
0.876008991282722 0.234912281057727 0.368088448227729
-0.846732271677043 1.00604987322759 2.17986071410926
0.668506476881013 0.741369279344203 -0.445323312431029
-0.317372320622324 -0.961906851951614 -3.24346725983338
0.574677180914110 0.549013337045351 0.585199013540089
-1.498886546916161E-002 1.27058050044483 -0.386410658939983
-6.943160820763419E-002 1.17277669573240 1.20644372886495
0.735681035548322 1.22724001832968 -0.336446724671949
0.926224946477150 1.26857507329468 -1.22985399562449
1.04907200686602 -2.61265257102142 -7.451636084507983E-002
-0.978031717890664 1.60114219273282 3.937833248177590E-002
1.32864696794603 0.865253786177361 0.376471624582871
1.06980009559779 -1.18551530637549 -0.292341026655029
0.755719517355245 -0.859898895604877 0.149948312187117
-0.517819232110865 -4.361320406837513E-003 -0.493453342381783
-1.90630192959986 -0.249559329182687 0.660656792674577
-0.865473875821643 -1.36328228615750 0.883907123747899
-0.737534756050184 0.178022495286714 0.520369547545174
-0.955086314288259 -1.05841040923596 0.813986080780690
0.675208955567083 -5.800152025834913E-002 1.17537851550693
0.428782727417813 -0.201360356911725 -1.34429160198968
1.13168171531039 -1.24597590691047 0.851069275836462
-1.42262656511203 1.05045920148955 -1.67829169951955
-1.59131929421834 -1.89050201045203 -0.846756477967006
-1.59716972988712 -0.313339215208676 0.840305165568405
1.46065220701914 -1.29494374540134 -0.810838737255464
0.213168692488212 -0.210442264540514 0.132173197477933
1.24779653913341 1.01838439642560 -4.232979201424708E-002
0.942716191418310 -0.429152875377700 -4.616069697470085E-002
1.93447961916988 -0.636114890465510 -0.501102834970746
-0.455078369126575 -0.147564596987816 -0.513457893150768
1.046967788956292E-002 8.631562289134713E-002 0.377060559211564
1.14600740935022 1.46877096599724 1.61782613580397
0.396205361766342 0.402354456171458 0.193354559886004
0.453542913852701 -0.500378484651285 -1.15392597853997
0.140373660872574 1.65202430658510 3.94610106834986
1.18030116407315 -0.867882295959937 -1.55139450412037
-0.350899760950231 -0.235468876398701 1.118007586163655E-002
1.16726913090901 -9.472205243656447E-003 1.18360733584633
-0.347838612071886 0.718539305158759 -0.459423747718856
0.858190301599513 1.01219824119480 -1.916113475525514E-002
1.43799888925891 9.198110305953126E-003 -0.231158593865358
0.998614700939671 -0.641877702926776 -0.273458280528687
-0.202010298268343 -0.115354090885161 0.782480217976722
-1.69985606693503 -0.137297931034635 -0.693603714588605
0.113714617501439 0.113690827239709 -0.288572211212485
1.32799784350248 -0.708235479609288 0.654133381630048
-0.916432590860385 -0.648500964692814 0.405845227272458
0.638267129558097 0.310877626159242 1.12340035468777
-1.07410197116276 1.15353763232909 0.381945860640939
-0.532676649150770 1.55582063551036 -0.926289112305776
-1.35820184468748 -1.10862717121555 -0.747200259474572
0.907212251043370 0.332174540510311 0.541926128439544
-1.02602042321778 -1.02829135468922 -9.572005374391787E-002
-2.929688159842280E-002 -0.360783799559674 -0.260962570503046
-0.290277190419028 1.14707898289801 -8.055070461469778E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-40.8013097861289 -3.40268325755221 10.5049919881443
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.54068810172661 -22.3324481561494 -9.82664248255647
**************************************************
Configuration num. 429
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224997455830230
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.08460691210195 0.345140175075515 0.109144727386547
0.816760873598347 8.86866135009549 8.005882371662335E-002
6.318351067510293E-002 6.848082315955750E-002 10.6913889529445
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93399465120211 3.81313410245469 0.283617950264546
1.47837786667235 1.48416828646969 1.58485403350244
3.68632697870871 3.51559882904380 2.93055531451994
1.50934883550467 1.52696461602004 4.27861068705853
3.93232142847665 3.75793663952157 5.51100223888466
1.51436742061346 1.76205667893998 6.91345817420544
3.75809271850601 3.66160749402106 8.23244284526966
1.49732743318456 1.69535363488280 9.59364012185268
4.58371502896351 8.44156071070245 0.183254080053832
1.85446260372723 5.83941659542131 1.56752057003501
3.91109174018066 7.82920315554672 2.93873492450733
1.70902291360143 5.93734998195398 4.23042764420524
4.54369706776421 8.38840250401069 5.63105856042836
1.84114210478355 5.99503957237125 6.82812729924260
3.88891653567452 8.01994420745153 8.33735270611015
1.91505901029317 5.91939602717350 9.65782697690983
8.66866815366437 4.29789197928579 0.289014695056679
6.00475366997487 1.77215270030391 1.48951787068433
8.16384265268676 3.85918719934925 2.87856744358375
6.04167887743145 1.63082359400747 4.30620985376510
8.73495526929712 4.22479111448527 5.61046100092131
5.99679369597712 1.68084698814795 6.86469100884962
8.06794597708718 3.83613776000715 8.29195402835856
6.08818252312895 1.86163901838286 9.55273618709312
9.21044276818554 8.66750585684260 0.317295902274687
5.94606420364956 5.79958722926301 1.39896078349492
8.89104995096881 8.40981519939800 3.10509958966950
6.71256317756331 6.39995192805431 4.08130126431479
9.25864190057011 8.79621545157473 5.75853317644139
6.14512804621266 5.79620262198467 6.63430311289007
8.76779885754918 8.40782401462300 8.52809046380869
6.60961461961125 6.39533607122183 9.41193161783084
0.649309763398441 0.675574020523021 5.58124805859777
2.88580280690181 4.45092404546662 1.56021826824595
4.45828303754866 2.54664835712096 1.47622325877824
2.22380545790287 2.35549217499586 0.189097307653416
0.865474924702623 0.669320692620282 2.96842163320327
2.99913230841575 4.50089376797909 4.23370553654525
4.55545793005541 2.64726450624392 4.32482586480134
2.36203686771265 2.35636067852688 2.83481041972047
0.518900256276100 0.719025084144393 0.275886787050552
2.95294731426798 4.50024274121052 6.73851595158806
4.65323636556898 2.88419548644309 6.89179710059708
2.31371812714076 2.44587460948761 5.52407864135890
0.724526808431840 1.19031253959789 8.26557886171295
3.01490098443642 4.52823846382490 9.69225030339806
4.75573440966809 2.97919834563042 9.54748772306272
2.37000341487891 2.60291837720557 8.33974552390163
0.757773785134324 5.15417334914022 5.53315854182104
2.80476657023790 0.212749194263756 1.52536930791310
4.90010652020935 7.33053992729908 1.45201142009131
2.61967545365963 6.70544821509975 0.161254546991037
0.931090661627231 5.24381869451916 2.88543043695287
3.43304204246181 8.90317589339927 4.37847194279879
5.18607667824657 7.52106780112165 4.14728189078599
2.82958642251246 6.63906322443841 2.81651800318619
0.726026351315065 5.13819852818690 0.282568414948375
2.78086653085412 0.330523160199428 6.90792645462495
4.73433392394196 7.26348742016756 6.87995688874016
2.62505156624227 6.72547569865055 5.46205258109235
1.08407301557332 5.23059500055250 8.24914458180186
2.75606984964726 0.279936801637706 9.57855273756706
5.02422800590985 7.49267294277846 9.49235134941422
2.67052183168992 6.84063203167177 8.30955334290070
5.11624803769450 0.633686526343081 5.48636804977699
7.47222797675530 4.76490241374654 1.55727831224525
9.12921784554901 3.23772642555213 1.70065810327114
6.77842698215181 2.44724166924372 0.207659219525812
5.34679788532794 0.817526616405194 2.79866220412166
7.80683425485919 4.92572423383673 4.20151033395513
9.22180029505333 3.14179910543902 4.37635544506270
6.74365391427059 2.65592009740253 2.81479828334457
5.08300741959639 0.759854524454843 10.6573156528166
7.62974456182016 4.75762013030412 6.81934216074832
9.31089545523094 3.32464080209617 7.05449629965634
6.75774924519385 2.48134850218835 5.58548694027490
5.33936266720435 0.904723316155240 8.19298138899515
7.60402810041933 4.79857665836673 9.65009841931924
9.14195232483858 3.35256638933264 9.68426359894719
6.87182489126843 2.69803465021263 8.21669249482063
5.26456221213346 4.89199605075694 5.72378888775476
7.71984875191261 8.79633213425022 1.08688501618775
0.732966835560679 7.49295445859912 1.67289086444712
6.83969050423036 6.67345820831448 0.305702501397555
5.85408228224053 5.60389248515789 2.96765842356029
7.39183029362538 0.550750164268216 4.44711242954998
0.738332212659801 7.43506342912987 4.27155488045771
7.62437636813774 7.38870414316256 3.03836639374175
5.17112940907865 4.84801586381007 0.397580024827362
7.37251176213206 0.489908353591837 6.89444736750026
9.61579746308935 7.48774276980781 6.79968319009948
6.95740478283282 6.87411735671403 5.72738682618420
6.02292305172496 5.60247112523218 8.17156028327938
7.51374324183663 0.679102012966173 9.64016610215106
9.54950120972196 7.47520092517447 9.94678890412497
7.37833869876641 7.55924355862946 8.49144884071564
7.06498040518272 8.51580861100508 0.318878445432780
1.36136336151515 4.25772973637897 8.25673091245156
7.96595033045629 0.885981881558145 2.48015176870687
1.06017019359571 8.49364542985640 8.43434707958119
4.80450376323752 4.22377506818603 2.70241639160924
4.55424515981292 4.84492340942805 8.21530084033162
6.46668232831635 8.66920480034020 2.88649979071289
6.55782901427451 8.78431430018125 8.42445841642142
==================================================
Total energy (eV)
--------------------------------------------------
-739.923795391634
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.20785907021486 -2.06244724040015 -0.244907965575353
0.913869613063135 -0.112134439870065 0.362081500801573
-2.04731234268809 -1.26150694829227 -0.149520825395253
-5.980706495224274E-002 -0.396891912115039 -1.69164336487908
0.421698171358599 1.13519371409927 1.00739159775231
0.542886331986364 -1.36136326323547 0.790674504498605
0.989960072563960 1.04356328178046 -0.379148991342064
2.288410418407345E-002 0.244508791239300 0.616470114080196
-1.15767009202519 1.33986171770935 1.07344684906334
-0.676361500280365 1.47274948496795 -0.385150449961961
1.22294873824795 2.53223930127966 -0.620958207997991
1.22079996152288 -0.400093590873961 0.380831258375404
0.243964794686558 1.20190054975370 -0.716443939031700
0.900665877777772 0.639647897636993 -2.30580975010698
-0.207669961306820 0.279415747979713 -2.44054530053765
-2.943277059598354E-002 1.33886639312834 0.918770782222546
-1.73158619755013 -0.483547877472958 1.10338022379646
-0.936731960354543 -0.188208844883698 0.261838057522885
-1.47558197642860 -0.679672713448993 1.45802964138180
-0.422877805154200 0.891205993196335 -0.285401596229938
0.253989764567442 0.534497165013050 -0.471430852954698
0.836217362016661 1.01872148189804 -2.52426028271257
0.759333085543309 -0.666274385217496 -0.211985986126322
-0.534559923927007 -0.554580846757320 0.876905004404508
1.56634813917523 0.261574122253849 2.06707071190824
1.47618609694217 1.15967461888791 -0.380659540843373
1.24721350463235 1.33701074881567 -0.358319974299592
0.598508896699752 1.46967145735776 0.467525842849616
4.009584091884554E-002 -0.535826083787216 0.288609548962733
-0.118389033252226 0.795823246170343 -0.607394252260229
3.06618804044413 0.654713533467955 -2.36402096208043
0.275548607144202 9.745676809492899E-002 1.08445484748764
-2.498149236929640E-002 1.37204548289116 1.13625786404547
0.699338501356682 -0.411434587118245 -0.946905698489879
-0.317499912496192 1.32834527417846 -1.16481145955021
-0.782083903515999 -0.729577742372464 1.11165606363882
-0.921690605744685 1.04035525580430 -0.903834149209868
0.467299599972974 -0.433701692349521 -0.130023091304387
-0.568915003800525 1.07995658739173 -0.787303484998279
0.209156847742594 0.529278084961929 1.64242793757636
-0.381468153149334 -0.260109586963926 -0.995126462313899
-1.46908859610052 0.742931275352780 1.13570574444572
-0.805520904180037 -1.61116766741610 0.330649960006520
-0.765642536176860 -1.52163225162910 0.591288510873253
3.549843782732480E-002 -0.948754453929782 -0.763894506118373
-1.11929116026594 0.854018529844969 0.473051004494709
-1.00091424339496 -0.244676949514587 0.698497562179108
1.71768631250595 0.960492407472400 -1.49237634221540
0.788288597634964 -0.967236324274324 -0.516817380052475
-0.242672923913984 -0.450499391676918 0.105947687778287
0.721848562774685 -1.15952477322586 1.09202483229228
-0.487780945803153 -1.51429392977444 1.72592172983277
0.223067072746583 0.295077055173186 5.147643705823795E-002
1.62166666586033 0.196607878258624 -0.267670883114418
-0.761834131133747 -0.217364332411839 8.379118192561365E-002
-0.573220454280529 -9.051746303276959E-002 1.12208435410220
1.23837718945433 -0.825032804176518 -0.122614660480166
-4.028180062648690E-002 -0.144295754116411 1.03188945949042
1.09441043061445 0.361414655934711 0.319607574077441
-9.519988007376763E-002 -1.62434024323330 0.995380017117188
-0.480006575505340 -1.60085599962859 0.263148851002421
-1.02994248923465 -0.120656066543513 -0.820593831805418
0.989265796769766 -1.05548728333170 0.315436458733430
4.468781471891748E-002 -0.140854535149837 -0.556797680463230
-0.525729521998099 -0.310298649233098 1.61273297692485
1.76487591845254 -0.430238449891710 -0.741738343129384
1.51920275184697 -0.614779968954798 -1.36093192460935
-0.390313105435750 0.531611849283973 0.646079562040663
0.967411926804065 -2.45387551107380 0.894042991805842
-0.537817377700375 -0.239324371123734 0.469418465909975
-0.774792852836718 0.369277528763783 -0.897010484934382
1.34808938228913 0.392379933338678 1.58562633699082
-0.159176335509491 -0.354485890267082 0.268722179016702
0.579194477132569 -0.468835411194519 0.459257287036304
-0.768392322756518 1.01869900465983 -1.11010152751174
-0.597324307143785 0.513458069832665 4.273650929136624E-002
0.126411861653998 -1.50901550659548 1.40708287802623
-0.358613329856120 2.82295184242647 -0.625087699167840
1.74268874721474 -0.915640629087764 2.502402236920041E-003
-0.151543108880462 -0.583968010255421 8.922165879452784E-002
-1.35672518482771 -0.763977974710245 -2.38221998439631
-0.995829387993022 0.468664625064982 -0.473594901017761
0.297215513972558 -1.00288762918238 -1.38233554361253
0.178055713535863 0.249074102387401 -1.67617111104374
-0.387207346534055 0.511242527937086 0.924959850978427
0.713867330502345 -1.63074597517547 -0.196751070027856
-0.971362372332167 0.241318085344662 -0.433545345056211
-2.19112687918815 -1.46563478500820 1.67372515724130
-0.344641188616898 0.341888570833722 -0.716652247827457
0.135035055611624 -0.121721617324972 1.35713860135212
-0.566112776745046 0.777188666472429 1.37938172384528
0.392021284667957 -0.433970735381406 -2.23881024979804
-3.941889090801669E-002 0.222000283050144 1.90480835564081
-0.251437469090709 1.235601158974604E-002 -1.77500345902460
-0.978792904600431 0.263008101187875 -0.211220854582921
-0.712609481618038 -0.692361515500438 0.546927995972859
0.810961707444553 0.354039518930148 1.94364642135949
-0.244272307288262 0.265756851925559 -0.170310783659902
-0.165585406930823 -0.223299100452528 -0.605905633399895
-0.890833931588070 -0.783687435000643 -1.05552066902419
1.21293018287635 0.962191286196686 0.195068176327335
-0.833408764158011 -0.682900313446047 -4.494618722893228E-002
-8.422290347468632E-002 1.45754938533637 -8.351534083014171E-002
-0.475906438658785 0.465766217296524 -0.602142502944663
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.7065181356446 -5.58453981899461 -16.1972204107467
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.1778987024145 0.891887702309584 -10.8880865797287
**************************************************
Configuration num. 430
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224997455830230
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09670764524202 0.332915395833445 0.119930071856329
0.817896857666830 8.88039877875914 9.050722018262353E-002
6.319312190765566E-002 6.849124019890442E-002 10.6930152858979
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88714920855367 3.83677805877730 0.256094135211095
1.50290347364292 1.46230396947843 1.64562397245254
3.63201888544843 3.51148469675406 2.95047517089602
1.51251727200106 1.55824727374200 4.23227965940705
3.99665847843223 3.73649218193750 5.49773631403590
1.53417379739921 1.72592638737878 6.96581238039372
3.81981571241940 3.61710836010587 8.13429636526949
1.46842727493815 1.63094477672866 9.61190369306153
4.53798898816767 8.42291771345705 0.256657474741272
1.82801641908634 5.87509536315757 1.55575595399676
3.97999544171352 7.89062530687845 3.04499634384498
1.71897881533990 5.91017555216300 4.26411565042553
4.58864653485922 8.45754112252206 5.62608359820974
1.89788263712909 6.08508668587369 6.78363922497549
3.85744961943732 8.08171052282960 8.25622953043356
1.85138292958871 5.96360495930336 9.71834875522847
8.66432866634677 4.24142796203121 0.286765287563842
5.94760746584571 1.78717773505358 1.50386545286151
8.18609331491764 3.78795197693513 2.98255893522784
6.09704765968647 1.72040656377761 4.32885466166688
8.73034127567013 4.25939203274619 5.55586888576343
6.04602208225553 1.70536143127138 6.89168007650262
8.14844003060956 3.80001138186484 8.36070143824572
6.05715360428589 1.83448020450886 9.55569962038170
9.24067122168066 8.70476450311679 0.402557547861792
6.08668326217426 5.83643044118270 1.42449750333047
8.97989670840885 8.41708197586955 3.14958992797383
6.71049890473234 6.45101146150623 4.10738770468074
9.31437634101743 8.84711807470453 5.79628060229777
6.19496492643502 5.73245664281280 6.64538641702056
8.91222019511574 8.37754325768434 8.51300909610777
6.46133690020766 6.43613741145030 9.48540089632069
0.598655546204218 0.760143062544675 5.60950683643673
2.85841420065951 4.39827525736664 1.54523394990450
4.54742220365718 2.67791269748627 1.41035775583258
2.14134506309809 2.18653346434356 0.275877957736460
0.791568645916767 0.710044684263551 2.94198372560951
3.04538322934743 4.46383405430953 4.21636072698928
4.53215397566673 2.66393863574721 4.30386501556554
2.43092565246467 2.34044438117538 2.96458259784343
0.555844959287322 0.641477932217980 0.156025026482904
2.88254049894604 4.50886184736529 6.80234786564418
4.57222393517098 2.73600207582208 6.85661761572943
2.26877757508990 2.35903124459204 5.60770961091614
0.715899157733462 1.11169158358837 8.21381134908409
2.95793428468501 4.62423629596172 9.70964740496933
4.68389019525087 2.99851886052104 9.53676622785033
2.49103723084656 2.58959255665866 8.29154000188162
0.794026248688545 5.16559261952194 5.49739826175178
2.81500996560630 0.132607648165643 1.58228863274653
4.92787747166080 7.21222880881629 1.52701004315109
2.50766734832909 6.65036175321962 0.234071981181733
0.972119341343478 5.30739109670960 2.85630293636905
2.75647652197769 0.156030916945584 4.33552756631418
5.17935742302909 7.58737864375599 4.19334101343565
2.77848076208584 6.71849610656353 2.91973799923400
0.833865233682867 5.03893237339049 0.327885826662760
2.72567321557985 0.337076893900182 6.93812989749277
4.80652460867524 7.38183384765977 6.88013035662573
2.66281391829795 6.60916609818087 5.46069851160878
1.03861445585444 5.20494163603748 8.28134774751568
2.76739924801440 0.268276175801581 9.54208652163968
5.05222290099783 7.43272481617853 9.51561125074626
2.60421843008891 6.92451837641498 8.25640298570873
5.09855913755769 0.587112636827224 5.62870824735458
7.60402040997581 4.73052850547779 1.56949643806358
9.20779475544111 3.17346352444093 1.68218609427156
6.81440956265160 2.47134932797523 0.248690238996233
5.43322201863439 0.782347629811407 2.87538917601847
7.81424886569516 4.90843182351456 4.24300065543995
9.20986198532911 3.16578100022402 4.28122997005921
6.89992601128942 2.62342624628790 3.02418418760074
5.04976678970346 0.746921688298486 10.7461916191766
7.67708440894215 4.78339293150266 6.80270835939878
9.32888706688307 3.43173736439095 7.07764858885386
6.67797919508311 2.52752242678348 5.63727242855063
5.47808471087651 0.783243964418039 8.28385406338800
7.71834686639262 4.97242286079337 9.64372148149290
9.21153253799069 3.26173163250221 9.73356516264225
6.89861672192780 2.72002729586962 8.18470932138256
5.22367865949850 4.93210951665185 5.59138781357717
7.66686547720376 8.88408807659700 1.10352268040137
0.709748137571018 7.47415477090379 1.59914371260188
6.86724205796336 6.73338636514851 0.296139696939913
5.89142945115386 5.57732270979469 2.99082929158075
7.37952548011862 0.501733163811579 4.42889304003456
0.724113493936977 7.47042708854790 4.31094916160392
7.59329527180551 7.35771145932826 3.14176185382640
5.25062521056058 4.88471441055805 0.366270096264021
7.46183158643218 0.458261205593857 7.02677361636966
9.71952098214219 7.52124202415162 6.85466173176274
6.99749882989733 6.84736744142833 5.67818579601805
6.01482197635363 5.51817312904274 8.20604964384859
7.59290092797235 0.695882305281272 9.58280056658963
9.46505392853858 7.52112097241736 9.92671681673895
7.34485015690458 7.59717748136658 8.63723453271203
7.19426379353111 8.69536357374106 0.284080001479782
1.39766309808221 4.24612668172300 8.17772500510943
7.95614878882876 0.797520928398690 2.47866608092817
1.16493253013685 8.50054632428296 8.40179317730356
4.93479280269226 4.03059458601386 3.01382374193007
4.57576030352880 4.85590842854790 8.28898215337105
6.48957832288514 8.71686056901676 2.87867177749215
6.70949772011627 8.52324249225280 8.41101490024407
==================================================
Total energy (eV)
--------------------------------------------------
-740.504343515266
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.935400016109314 0.673918841076300 -1.12132417489039
-0.244101303232278 0.579504194378490 -1.51121666838041
1.25677747153515 1.33340355282119 -1.19854803862157
9.412099641833593E-002 -0.382749257605104 1.80770844377281
-1.38378766604626 1.82792406858000 1.26021579429405
0.545095007046875 0.296222667367562 -0.256712437050058
-0.469857029706625 2.67530304516700 1.13176325001108
0.171173104545129 0.178591255682779 -0.930591042363060
0.569631190746811 9.239703226260904E-002 -0.130267858100156
-0.243601620881448 0.244377925744863 0.776151496359021
-0.614688890794578 -0.395598515483535 -2.05875130021359
1.41709681811893 -0.161324146336279 -1.62885752659974
0.958757561582490 1.16170797839012 1.25136152769887
-0.213705217645235 -2.37338562502927 1.94347310956938
0.999106992407613 -0.998149846489380 -0.281089627483111
-1.38122045616069 -1.07707748705210 -2.18419663139656
-5.862238043484517E-002 0.637765464343163 1.54752550109142
0.419605826557676 -0.925174548039577 -0.535048409628248
2.584385356748256E-002 -0.154558877205180 -1.82086658252229
-1.15204602249574 -1.26369141355090 -0.450141037911469
0.973880358170278 0.961447391189132 1.69665839983957
-0.741200167156348 -2.35962417483566 1.04989637040356
0.495954348969955 1.21737731432155 -1.04329346141847
0.446538791319213 -0.943751195501868 0.773005223269123
-0.541137201816674 9.211041566696415E-002 -1.39220713700099
-0.280032280047271 -0.535014017827939 -0.709728533359968
-1.60950236233572 -0.671227885303612 -0.664517431359065
-0.581604220428733 -0.727323479148779 8.517604004811502E-002
-1.56143723957072 -1.19061863432960 0.607839236999918
7.878444681513582E-003 0.466911742241817 -1.11453108786361
-0.149200714490579 0.771358011233092 -0.575081009530336
1.23586187785693 -1.02624069660732 -0.728157365859734
0.435627065716038 0.809064786582093 -0.295482614975505
1.51173604689109 -0.110465955320311 0.442774930310163
-1.41193365572184 -5.921713887664634E-002 0.347584566390238
1.82391711018929 1.52330187922927 -0.102249253061501
0.378594865391856 0.238683969241017 0.558552887565966
-1.09987730639743 0.408128250231676 0.948677023622014
0.794799992378508 -1.87359863076211 0.974465810807915
-1.33854756020016 -1.03937370998760 -0.849748706274503
-0.709796290479431 -0.761051965071464 1.29336972207126
0.649021713089361 -2.482183853544034E-002 -0.616237931826595
0.177475557209308 0.279798258057509 0.236065115939893
-4.977083952095068E-002 0.217959256745328 -1.71608424559401
1.02803429005889 1.96963471685974 1.09295511849723
0.471215587801950 -0.686464653976007 0.422002941419947
0.458476812302384 -1.44437387340350 1.02498283818022
-1.55599528397887 -1.13734186229052 0.266100264106923
-7.026966203081009E-002 -1.10095199189243 -0.507907720731175
-0.487500810502414 0.386799145137107 0.458478827335825
-0.547815809607277 1.59369664969282 0.394091317025009
2.06673117114776 1.50577823199071 1.39147462615920
-0.720583711959096 -0.429873219316988 1.44159729291430
-1.40323233557043 0.323416160205286 -1.63304060438030
0.376009395956658 -1.35745613982876 1.123335637036340E-002
0.682569736625615 0.594387724669263 0.372659488288577
-1.04915612075089 -0.173230749210071 -0.898877704748560
6.104446795543325E-002 -6.029230871466874E-002 -8.802440459956574E-002
0.392717350194700 -0.909142742861814 0.834729981015595
1.20454512994064 0.957729351456942 -0.304953416209510
0.469762297100350 -0.738005011235757 -0.388734492267151
-0.427693432012538 -0.798270435287647 2.139662981189263E-002
-1.79334649601964 0.636285878704125 0.332974339331230
1.14781089381185 -0.544478162110046 0.388518668033940
1.48905841410246 1.49947252813137 1.180748532740930E-002
2.508530480924749E-002 6.730863648472309E-002 0.276781601782173
0.152391742452138 -0.418944883807684 0.630174406137923
-1.22444523536357 -0.165349344306185 2.854179058820501E-002
-0.586897697904388 1.80544290665685 -0.203923446938201
-0.580560298380997 -1.092120245164275E-002 -0.163941320466018
0.400899765331434 -0.193586127832665 0.887093892566995
-0.746402479104095 -2.555501286956301E-003 -1.00558746797696
-0.849968626619454 0.261113020165472 0.114228909179053
-0.806827731077748 -0.148743565572756 0.408720412220664
0.352736262754309 -1.23876250910648 -0.774632607174699
1.17746760968780 0.551774848257069 -0.423396222670439
-1.14454293208290 2.24171509909575 -0.792799049012532
1.06143916188115 -1.18667017697178 -0.673633387259418
-8.953086090187284E-002 0.251219671303680 -0.686810330314822
-0.701299694840600 -0.305606174426655 1.03354391886606
0.354129693782622 0.113646467313836 0.548426822935871
2.16764591402863 0.608249610683875 1.27185766709742
-0.201924020708440 -0.688549656349449 1.12868843518580
0.672844677748050 0.146706706439631 0.352753796178480
-4.257029384991552E-002 0.621762199886011 0.931278526841875
0.722901044923950 -0.225537160227733 1.84022146728481
0.391673233511855 -0.388425688930111 0.149796594721697
1.47918762729737 1.42785718813977 -0.823132797419789
-0.991539745898234 0.104738773431803 -0.200633498698574
0.212839573951842 0.485673599505787 -1.81471002769863
-1.59026768353091 0.948288884377725 6.415101902161528E-002
-0.476027054912047 -0.739963848593847 0.229993808279893
0.569319079027814 1.48803557771057 0.792827084232270
-0.482100125833789 0.216998023463724 0.219106910783651
0.770137390168813 -1.67704352255925 1.49285332158343
0.791103434240024 -0.605587088926492 -1.16515334536522
-1.15227477639959 -0.553737122375569 -0.191047630423113
-0.303475811117037 1.30430403584207 0.202230118584117
-0.176434617217907 0.562031790452573 -1.02441460991431
-0.925296172695186 -1.45608256537360 -0.585624639301152
-0.109785751198343 1.27691624455760 -1.17730289956799
-1.31988824987287 -1.44706252763361 -0.661207170684404
0.805339761178544 -0.807316579218162 0.110425196591540
0.123852619086291 8.565655161085893E-002 0.170059524392263
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.5045842092782 -5.38882108857555 -4.28653085485135
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.10160671725919 -17.1212458433028 -20.1418857988769
**************************************************
Configuration num. 431
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224997455830230
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09739087918572 0.340713905726369 0.121636945833777
0.818850034640866 8.88986657410137 0.105862631284007
6.319643800184288E-002 6.849483431479449E-002 10.6935764078169
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89366285096906 3.90116051973319 0.249959532143702
1.49131005004281 1.42258335594946 1.57604106806222
3.72502075973484 3.61821610995854 2.94468410282297
1.49784140978464 1.55485708224331 4.26224139793816
3.94939194660670 3.78088428241851 5.54538117665786
1.58536782417839 1.75202137314012 6.95629390342440
3.74944592945947 3.68302618989560 8.19076872731982
1.44782018961623 1.64146101628927 9.59624461154149
4.50825789669892 8.41997776359533 0.246651785692262
1.77230825231024 5.91056279511592 1.60478993431874
4.00753799523020 7.84204515506275 2.94611357566809
1.80299511000004 5.90939647516660 4.21577612410091
4.68525032383692 8.61370092774452 5.60688004786006
1.97012555955637 6.05175617694408 6.75932499384978
3.88169215494293 8.10421150689719 8.28431570352073
1.76467361211108 5.96937824483421 9.70598819910299
8.62322458615887 4.23121230665316 0.385667931464480
5.92210570598600 1.77466719682805 1.52504703410402
8.20868667137387 3.69930675713047 3.04021878262336
6.07831869294708 1.78698376492250 4.27459920331854
8.80340562519248 4.33170577278173 5.58264353652604
6.11431719058151 1.66179570873553 6.94703100217975
8.18858404847994 3.83191643878460 8.29456678970082
6.07497742356245 1.76634784710515 9.59568087857873
9.25602001972782 8.65931715056886 0.375877522618900
6.13585701689186 5.80980655069025 1.41072550759626
9.00743027374914 8.45323069942227 3.20775846314853
6.69224739414428 6.48814815190315 4.10512023682367
9.20751496400680 8.83542675998469 5.85853423648025
6.18161106153434 5.74016132897521 6.59349407244140
8.83139235772334 8.40938877158691 8.50478164311934
6.54578609376987 6.36501432558282 9.49368340300309
0.529391661650964 0.824177411028155 5.58561568537107
2.95640212568511 4.43645963540109 1.59435152652155
4.52125790531247 2.70648749988035 1.54514696824083
2.23900986190655 2.18407947649753 0.239153853638091
0.749857445455836 0.729710563146413 2.97591659348661
2.98967912181643 4.45344086059291 4.35556235543741
4.55845313978790 2.65356443635560 4.27437341103554
2.51793596593920 2.21388244798999 2.90226482038895
0.506399085458966 0.651575775012644 0.217116927963807
2.88124143991863 4.46928592327902 6.81138620451460
4.54041156487074 2.69783255616435 6.87710052233468
2.23584533112673 2.44603590048571 5.59439913945721
0.688182350443575 1.13854564588160 8.26030789180292
2.94538494307096 4.58358121924054 9.70414384730500
4.61303332736495 2.87687437105797 9.57207711070769
2.46373804595847 2.53785474466104 8.31578055486213
0.873837247793632 5.09533373964031 5.42746606945153
3.57000934976675 8.96925278826020 1.60559652035325
4.88257073762394 7.24257254772655 1.63862708110366
2.57846482965824 6.67073082565111 0.319332067345791
0.913985954422632 5.27219526322383 2.89316809933132
3.51360498957566 8.97085618346956 4.33029302419849
5.14808168647762 7.47791830018994 4.22462938826954
2.77639137929811 6.78006769542303 3.02849281111842
0.826453356272913 4.96563294353883 0.218908215345461
2.76280713384568 0.389523370497426 6.92538351894202
4.91416129026955 7.42838764437510 6.91422257016653
2.71762699703921 6.57571023017516 5.45308880852803
1.05147589459222 5.28375336822824 8.23666388314313
2.65014859802692 0.171139059605703 9.52280740348962
4.94377426512131 7.46410633274937 9.54079073737197
2.73162613021481 6.84231264347120 8.29036639030076
5.31099226070761 0.685462640768051 5.65039935965967
7.61703700114592 4.76412460163226 1.64865989109089
9.23364097238848 3.20766868765009 1.75272183938387
6.63113772121446 2.52237559999069 0.194774973776345
5.47396127022759 0.817443667145592 2.86709044214627
7.76257610145396 4.83359831126922 4.28043236736134
9.23580340298500 3.21172392887777 4.36615263730577
6.91209673956910 2.70265987468919 3.14721441521649
5.05259200433918 0.714091888546834 10.7406999052319
7.66152410043695 4.79928787027945 6.84449774199291
9.30499622764176 3.41593823481485 7.02972178880441
6.77122378812256 2.52292195579675 5.70020987317040
5.45070952742583 0.850140879865143 8.29222541906420
7.84983979262947 4.97679062492521 9.63596077371891
9.15948702757193 3.21449080780497 9.77298227673739
6.89370034809166 2.69357144709740 8.19291640354280
5.20161389428638 4.94455478257128 5.60016964805333
7.75554962608033 8.96958863037293 1.10504630809104
9.77587874983080 7.79017089272697 1.82571226586020
6.98728020266768 6.75444812946951 0.336385793412344
5.93239485846119 5.58888087473193 3.08211049790436
7.36548301233491 0.504073109243363 4.58551713195635
9.75398154727770 7.73032581460197 4.49859729802211
7.63012116026696 7.43632472201829 3.10146745687485
5.18750214903434 4.96277444750449 0.300440314088474
7.51663531468326 0.540533775313637 7.01795082271349
9.64726982540713 7.53222367899935 6.85481232757627
7.05802601279925 6.84061655623097 5.71428874469208
5.99657831610123 5.61468573358025 8.21658921227701
7.60955726376526 0.716471248415621 9.58661056656861
9.54266392828939 7.46238301205466 10.0668367847163
7.37888167366514 7.67667527577746 8.73702142476444
7.10263261800612 8.71181947180250 0.388508023746234
1.41421472270001 4.29364773225163 8.14727626753891
7.81724101646934 0.882274394229459 2.57156622239887
1.05975971593474 8.52916935199232 8.42819285706487
4.92876711507801 4.33213581116679 3.03869470370385
4.67319251103897 4.76919054438770 8.13089707362314
6.89100176546747 8.75051282814158 3.04442306713854
6.56488435578347 8.68481040259869 8.46904124899961
==================================================
Total energy (eV)
--------------------------------------------------
-739.836070441004
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.312338037050075 -1.88689729034182 -1.01248427940063
0.644465491575784 0.657975272184090 0.946722530111888
-0.817850856705399 -1.85551517936845 0.227311469929550
0.151232597348516 -0.145520425778336 -3.740152863303924E-002
0.572419085269606 -1.03172379443652 1.56978869351746
-1.49706721338023 -0.824470813129332 0.832204669673646
1.09799103127870 -0.581438431898371 0.727886003466440
0.698908515414832 0.646646693906507 0.490235440877999
-0.538353765770400 -0.118547952389078 -0.442942760200397
0.269239269458361 1.867800654462280E-002 -0.276437401356748
-0.171908888227337 1.34601985892739 1.25743279840554
-3.136397840477150E-002 -6.326400247231365E-002 0.448905663307518
0.268431242156300 -1.08797087471531 1.01476476321190
-1.69538626120355 -0.670585184112582 2.17083884888290
0.711711921875515 -1.72725856942217 -1.40734361323961
1.79437647690203 0.288784415704046 0.453262872342620
1.48146649375703 -0.380699757849932 -1.20655044172777
-0.158051625434728 -0.381515880846457 -1.36826874952418
0.818348121812062 1.85959098956137 0.503240665547217
0.281944437002542 -0.517810264651767 4.37856748812997
-1.63618106377178 -0.644680568226225 0.789208507944146
-0.351924769019332 1.55889013595252 -1.98211409952145
-0.896737184399190 -0.641560600525488 9.809090576409424E-002
-0.267880762310473 0.825430788567071 -0.545305868618576
-0.141478326760291 1.42358548074168 0.730123281428342
-0.767091398791632 9.942416763907469E-002 1.83407086621605
-0.466980975824146 1.07222850379232 0.369502693743539
1.58155019120541 1.09922434366906 1.77732272777187
2.20655684852523 -0.414745419229628 -1.04937755505286
0.233431541562738 0.746970463154067 1.51342116929305
1.19760093427384 0.636665757803730 -0.727461562221788
1.23411153716559 1.48833615701752 0.264193615896046
0.920317005472604 -0.600130478369789 0.471040760474734
-0.520206554297495 0.952741685507315 -0.124515669768105
0.155809870569588 0.350857941208142 -0.703599382568071
-0.377080282862772 0.379668740456910 8.911933082588092E-002
-8.076628946372073E-002 1.881519414583063E-002 -1.00108044964662
-0.377764020411948 -1.533305066009224E-002 -2.89027376130738
-0.137121192332367 0.239275140964093 1.00252931948788
-1.41135950282144 1.18204056225227 0.324074029324590
-1.247133721051197E-002 -0.330602136372204 0.771953367112974
-4.576019326251025E-002 0.809692042829330 0.386600230144913
-0.340905772005224 1.17685319435650 7.113394488805282E-002
0.607332392158466 -0.983388054323299 -1.44196298317384
1.08424084776531 1.00443921789302 -1.87844179505549
0.322878481107421 0.192337895177633 -0.313458290260981
4.413063978031864E-002 0.641808821950692 0.855925609601018
-0.978902652929633 0.249057856394345 -0.207158773442841
0.489228898702236 0.868503199928960 0.993266723858997
-0.545169607156539 0.517566076687377 0.618069030338379
1.98331313954419 -0.252386702170657 -2.18641988617539
-0.574522131451846 -0.937766803709060 -0.434331381289612
1.07222731239547 0.172567743720519 0.125386898885170
1.07395429263683 0.751468667630269 1.18997810958868
0.698843384761681 0.939193846739123 0.396079686606576
-0.808856378141074 -1.42959090495141 -1.31057707345568
-5.872904999648818E-002 0.373276654876244 1.62472478771103
0.379898806523499 -0.661298906651182 -0.302289005910615
-0.504896856290877 1.08471496865159 -0.428800614797539
0.873153340979964 1.36152763520956 0.373125426684053
0.439757343064142 -2.41592465654108 -0.571527065663211
-0.357654325065765 1.12309996147900 0.831868293688707
1.80529906314165 -0.785652221225032 1.25333252512569
-0.434607221345260 4.582601283663378E-002 -0.717500199445526
-2.76357310880974 -1.27849459885303 -0.768125202124963
-0.531619929432985 -0.445834962086177 -0.632737109188974
-0.190630673552144 -0.586299173217447 -0.432945922939071
0.704352158845576 0.304464448103798 2.26938206410489
0.790187527339591 -1.47063529004674 0.777399407901004
8.335833216868943E-002 1.25749054983270 0.191160844211728
1.01244661256268 -1.12391737137479 -0.828937958107228
-0.903155554667680 -0.608814211030306 -2.85537708508809
-0.920364359853528 -0.326248035206406 0.655592472707184
-1.146177142743664E-002 6.110915185948103E-002 0.191835817500769
1.02001707735620 -0.612196288794040 0.353483967446539
-0.278521894502611 0.567284999746814 -1.49862035328134
-1.21980621814690 -0.521403167002902 -0.412419039522123
-1.38076189266732 0.214355921869912 -0.773022208926582
0.126328921482427 0.677437874153967 -9.481652790383643E-002
0.112149017349551 0.652282207594208 1.76545082383116
-3.128363932150418E-002 -0.118180045896880 0.370698221122022
6.389538704632095E-002 0.176558137918016 0.611619709227069
0.265202521719731 -0.132035078058751 -0.813306860769893
-1.48388722366226 -0.817149015967062 1.600111490952559E-003
-0.393349570927278 0.152294176415326 -4.04097115245817
0.207848913220145 -0.520621639553298 -1.91742422619296
0.668186530833390 0.202599928674874 -0.479492260400753
-1.03687639813316 0.645031698076785 0.626146117011554
1.27253357159969 0.968928703689697 0.619515785341635
-1.26798220552499 -0.241438183263761 1.25652345385676
3.132510448244269E-002 -0.413549531640892 0.837269909328910
-0.647295119928851 -0.443066664669668 -1.32203622084894
0.709012735432140 0.577072285731697 -0.697402803246172
-0.565579297234263 1.397430710073979E-002 0.235123886828022
-0.158790835266901 -0.454966480095739 -1.14553690494343
-1.13609812717840 -2.07014758655303 -0.863332455447636
9.479698849706913E-002 -0.336875104895527 0.719736576140831
-0.813089743861393 1.80615646284242 0.320189992230446
0.415611859654814 -0.688092218203425 -0.457015621766276
7.486408998330638E-002 -1.49959680235859 -0.300172437375689
-0.655376551453919 0.108961362558914 -0.504091778690596
-1.17716937690544 -0.909640218180213 0.219470844435671
-1.03874763870944 0.412546130059993 -0.514849122589895
0.455157178599638 2.048039227901985E-002 0.111650014067823
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.3048456894511 -15.4165250457656 -25.0004708016466
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.6878890545469 -10.1986048872781 -13.8553339127024
**************************************************
Configuration num. 432
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.224997455830230
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09475331442641 0.354667379750919 0.117058228860943
0.819345974276549 8.89442209544061 0.120263835436519
6.323440815249838E-002 6.853598788705764E-002 10.7000014013782
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.92058887643286 3.79951425479252 0.256313549887573
1.53985168111747 1.45635394495288 1.57318802261717
3.75011305717735 3.48942882652578 2.94884720565649
1.49414430136804 1.53879546139142 4.19274120005736
3.97988477412816 3.79781442425189 5.62751204524079
1.49736561287753 1.78380454302409 6.93472410537938
3.72080009216201 3.66857717459122 8.30858522042564
1.45591034563188 1.63366205343067 9.61724474844841
4.42973735498838 8.41087519575811 0.243997172080506
1.72745569095548 5.86961761899985 1.64174607053403
4.02175080045466 7.85143529596501 2.95654817263882
1.87784532531537 5.93887145307038 4.22184563642436
4.67377255724422 8.58200448579574 5.69545817837773
1.98010445088293 6.07952585477695 6.80435446158909
3.93502668070159 7.99637044172910 8.29029784971549
1.85766101506295 5.96705316097727 9.76081317218959
8.63314116521331 4.21151039243860 0.403866800081385
5.94384874568643 1.71496897180930 1.51548409033121
8.22632951447338 3.75072951565171 3.10289910190299
6.04801625163286 1.77399914132311 4.40443856190846
8.77765445387753 4.36407027075099 5.65188177934932
6.06117648394157 1.68724519221840 6.87751231825621
8.10533535184897 3.85415568405800 8.35935089692287
6.08127287274240 1.81096226498401 9.63031687084744
9.25378528431538 8.68475168116589 0.400707601054415
6.13654137946800 5.80886249820360 1.44417581573146
8.96415816990475 8.47300734152516 3.24058495038766
6.70727180600234 6.50527836748251 4.11636760666657
9.27857152601545 8.84459400240454 5.80468691222143
6.13714601868802 5.88793029259176 6.60204955250752
8.84994893939585 8.51016901030616 8.53334705983728
6.65119949869552 6.37186453647755 9.50940246663956
0.593567750463563 0.750194922892953 5.58412423579059
2.86461736789284 4.40232518106892 1.61240808199783
4.48143468905840 2.64542152309810 1.58345061794414
2.26567571560293 2.25346917224399 0.202928915732493
0.758430909459885 0.840422144078185 2.88934437999478
2.98004770318923 4.44727071915340 4.20298893034619
4.56564151962416 2.69847927992483 4.38821577275353
2.37456980869437 2.25844264326703 2.86568210698383
0.516380085835930 0.629513789173656 0.218355160886880
2.86728116110430 4.50188059523582 6.85518438229240
4.55397585841734 2.81820451502892 6.95638840402139
2.24857436267092 2.46734184831731 5.50664949094183
0.707804322192798 1.16671321386150 8.22021536316625
3.01192283706660 4.57854911410341 9.62895775275594
4.64988095931089 2.89258289731196 9.64630773198646
2.36900204614401 2.57495428155969 8.31880050004925
0.963714654852069 5.17403608034370 5.43817216239538
3.53970773071954 8.93497484006388 1.63569435787190
4.96386195269104 7.32065066578754 1.54502544419395
2.56929321948397 6.63075675809637 0.319609208974619
0.897320141079662 5.31711946613718 2.94646757537060
3.64828828939157 8.93929156706766 4.40309911621159
5.22000784020539 7.47866796686937 4.21691344827343
2.80355396128205 6.61454444051270 2.90949534809064
0.835642577799785 4.95634163876992 0.273341563494252
2.73550208405345 0.290976414591514 6.86918293079485
4.93974167165379 7.45701241928285 6.88379820803774
2.75951921424612 6.76884540301111 5.49907847906765
1.02529875541469 5.18878279831526 8.26415969232475
3.44816816224058 9.05177360693967 9.65732856159528
5.06265462135960 7.44321837719005 9.56041757447657
2.71768776142327 6.81673424391897 8.27433907595935
5.18444467365867 0.702725007149489 5.58746387664990
7.59382336701480 4.79025464827301 1.61925010221393
9.22290322085916 3.17920440374753 1.73284696633550
6.63234490683107 2.51220834757692 0.364987319980911
5.43223527734076 0.783535262567504 2.97544986444106
7.76128421925352 4.89334706880340 4.33227010597392
9.35658668313985 3.25925307307684 4.35320438602451
6.79636825352005 2.71029921064054 2.92566320564406
4.99095795797836 0.556539525295716 0.100980275892930
7.61776618095989 4.78012189581817 6.82670928825815
9.29826522263431 3.39262943502481 7.04528590607801
6.78840158283807 2.60468568307471 5.59099238127802
5.29446165052726 0.860403329372317 8.30149547067495
7.79774794090581 4.95559262518211 9.63684150146960
9.10060225082497 3.21220661993169 9.79473904652782
6.82418751055309 2.78295612757409 8.42796928161605
5.19544857431969 4.93496170471199 5.69250001586291
7.81636503969682 9.00600986378139 1.10590965323497
0.691274567930865 7.36614017259167 1.62469324052308
6.88003544936138 6.73046309738655 0.313827870558815
5.95412674410930 5.70148711252337 2.99914722373535
7.41874866633975 0.499463100991317 4.48831780250705
0.708319975004130 7.37702879906300 4.38796834215722
7.63279262934535 7.49516321249262 3.17189039834503
5.17169891323243 5.05939476484419 0.309890674819835
7.43984048345811 0.527336837526735 7.01681586901767
9.60438488751356 7.54162840723754 6.92761537852266
7.05468666097543 6.86590888040217 5.65746556449143
6.06267852355252 5.80036302289225 8.14751060668651
7.54194146381890 0.707517873801285 9.63531198481139
9.51275009841975 7.41586005497771 10.0647498684809
7.32849980678136 7.71223089793888 8.67002783678042
7.11450523462011 8.78369616919523 0.426418207713733
1.25163630656615 4.20917789099652 8.26386740847760
7.83709053458906 0.789246500963142 2.43575703933655
1.17254962055290 8.43323830791637 8.51307363665487
4.90407346923646 4.23625510576156 2.87908166994200
4.60072933779000 4.74268192562399 8.27606480281160
6.75199776999861 8.81738017037688 3.00878882960827
6.61065123076826 8.56000557483416 8.47628369568766
==================================================
Total energy (eV)
--------------------------------------------------
-740.446640931466
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.217835566520432 1.30557530391054 0.948258821523731
-0.103371331658173 0.973886837313862 -0.696009058287887
-2.28999201253105 0.887900701410161 -0.146772737092797
0.965103212596347 0.669480085735107 1.68479240735364
-1.99913488058735 0.586262655822681 -0.496753299288689
1.05261623989355 -0.602921711576173 -0.921409539577833
0.391587667477814 0.147602284172191 -0.952921263278093
-0.146689214735510 0.331136143113347 -0.905112286124129
1.65135123608644 -1.16104792013930 -0.329463995480436
0.900312698721691 -0.317639153101853 -1.40344751212576
0.492717038161904 -0.864585104263213 0.391368350393986
0.358532933404825 -0.899111577626771 0.375047851364344
-1.21348229306792 -0.626142036610519 -1.09775136511474
-1.60069147687402 -1.27889386986708 0.166605234094304
0.806426296047010 0.512010776239558 -0.321743311281820
-0.945260994647382 -1.01726829733744 -0.991737773589048
1.39444566196613 0.199107783012303 -0.270315683279019
-1.72113802116357 -0.899119812420474 3.21935928950549
-0.361856280320088 0.123593748207492 -1.98270162249607
-2.001893879416079E-002 -0.624915116406838 -3.03155519486047
1.44774000990670 0.698559515364772 -0.468368565865549
-1.34957817733127 0.406868359708122 1.93862344238457
0.489448452200439 -0.390474470277179 -0.683201872109085
-1.22154770970729 -0.713745997877846 -5.191311682977105E-002
1.38715782741139 -1.10924998978931 -0.399608436761586
-1.03619314801890 0.422799022719544 -1.78928561646944
0.623636153432534 -0.746291880263011 -1.07936059316602
0.874910158074341 1.10538760104787 -0.468887448855250
0.712426001226938 -1.39355827096103 1.33942015647011
-0.109159102035172 -0.341895478411331 -0.350693334451357
1.24346748723320 -1.15917008270282 -0.630359731383259
-0.713947404736236 0.826780290665162 -0.663234830274264
0.385676128389166 0.453133054880219 -0.171620937919438
1.42198138209578 -0.415993069656423 -1.16424129039827
9.473741237137785E-002 -0.756324592132452 -1.67307468186897
-0.738383787228616 -0.796792219332209 0.494641738465155
-1.62300863188016 -2.96470590098425 1.00607760030517
1.02258973406191 1.858370463060693E-002 1.34485870018521
-0.167896761444067 -0.110450267577388 -0.382788010605690
2.22177285937197 1.44893340813120 0.779084584364311
0.656049598589250 0.544906266490588 0.243128062332770
0.812124841868935 0.514231350096154 -0.284678722383790
0.585452838024896 -0.823001182058500 -0.579182614435657
-0.160049125796659 -1.97766777744025 0.972984259967963
-0.341473545134267 -0.250508020682984 1.108229668058431E-002
-0.711144043549750 0.226868059082292 2.09131557239838
-0.568003996318060 5.779231250167027E-002 0.839312867704559
0.829103404885851 0.270831680020172 -8.874606048652579E-002
-1.78810943095513 -1.25432797448486 1.98185744639193
-1.21272434591329 1.70561401280773 0.507998643772457
-2.162132540772915E-002 -4.333087199853977E-002 0.624656701621816
0.623101927597947 -0.247456334165875 -9.767993706592340E-002
-0.160546846182473 -0.589821754896469 0.394272723057842
-1.87383383915329 1.96831436209346 -1.61328783310766
-0.232015971290309 0.482420335978962 0.579574317778710
1.44529028031631 2.28745844798471 0.469807543409950
-0.187590409566731 -9.437434607330679E-002 0.568185980437088
0.319771028676033 0.236815744999162 0.867028082473731
0.542205267978948 -1.13974481417392 0.623852898000413
-0.368226904037592 -1.25661481007100 0.485604880686984
0.213526406779213 0.167690495334936 0.362899512875165
0.227385201105197 -1.464170430064012E-002 -4.253571964008951E-002
-1.58542298463582 0.690129456138020 0.102741586389307
0.125871681923454 0.103437785575063 5.560271836130695E-002
0.774072053271677 0.421810912528317 0.813096760006756
0.563994685113110 -0.781407461883429 -3.883643728448000E-002
-0.650445644117723 0.442926538374199 -0.139954895964926
1.13342072705737 0.875000036638643 -3.02305971812703
-9.286134616554727E-002 1.07158275605769 -1.10132824509651
0.162617471051378 -0.214616685423236 -0.538749733615145
-1.92733726795398 0.117084541528210 -0.111604283557606
0.809180596350757 -0.709820153765182 1.38370578912977
-0.424501613644051 1.19351459328209 0.321194125789365
0.232716133289137 -6.345886051396846E-002 0.956307158415122
-0.336799847256403 0.242317175124567 -0.128907923606703
-0.343175432025420 -0.712559426663026 2.24745087256715
1.54010301627038 0.978871251002142 -0.943761551699362
-1.12873148359381 1.23965946778796 -0.215795496653221
0.675479946758914 0.274108661669487 -0.208445103336776
0.460804408674522 -6.483686488203180E-002 -1.99598834466450
0.517213155459503 0.994322705222499 -0.139658133947178
-1.93362729354172 -2.121566008332057E-002 1.80368512200644
-0.622648225095691 1.10444176153847 1.40044464462611
1.49161823779509 0.647745895466718 0.885087004178420
-0.835790517904560 -1.18496047370638 -0.164090048151100
-0.163634238213260 0.604648619735808 0.832855597617376
0.210822335912055 1.48692740843626 -0.956144229337314
-0.744213514650011 -0.613283213757093 -5.202677665721175E-002
-0.632139810534958 -1.97872089272182 0.378365613955431
-0.182134703506707 0.920056821894195 -0.777582674380320
4.422757228750365E-002 0.540399194377314 2.882132495438600E-002
3.708667147594447E-002 -4.344178602532925E-002 0.765009967709737
-0.251554204641074 -1.08482072063621 1.68675774987054
0.296404728405691 0.476703447267904 -1.05418732522516
-0.568310055108922 1.10616115314565 -1.04053775678767
1.33287905019026 -0.760627523226013 -0.451348922823886
-0.428687062895614 -0.789654041114375 0.265154767694260
0.362255711942521 0.929504276582365 -9.052945184668959E-002
0.721341362071777 0.266178312491111 0.199051930939598
-0.971290335552522 -0.762928803325299 -0.281020228102073
0.524123499491204 0.941577640849019 6.280168849305404E-003
0.697479167549490 0.200775205129108 -0.348075732900308
7.481743551942587E-002 -1.14075787286261 0.325372979369252
3.120091166997329E-002 0.368567356119045 0.251264718336223
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-56.1232228421441 -21.4882650492375 -7.85428499674898
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.55043087065708 -17.8377078903479 -13.0647526929696
**************************************************
Configuration num. 433
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.220564797175145
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09506482991340 0.359739302294736 0.102965751395557
0.819766569448943 8.89916869269054 0.117197103373967
6.325669050707279E-002 6.856013839669176E-002 10.7037718363698
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90263862097069 3.84679500046996 0.307093107139156
1.59683906926598 1.51022091353905 1.56833007387077
3.67296696477712 3.45872095379642 2.94797835777939
1.50446566296161 1.60760220935677 4.18565947851217
3.94732547024062 3.80307728290217 5.69912561741562
1.50868606242580 1.71282076147626 6.86088691024523
3.81911967206570 3.67788149095613 8.27832491188042
1.44455969865879 1.63418923223894 9.56856186498445
4.48316758160313 8.37032552317874 0.215556049622985
1.74687215301288 5.80562430804273 1.60233798530297
4.05271874062152 7.96258578667499 2.96491201590978
1.99498274219716 5.84156265368788 4.21677018690112
4.60513202681844 8.50508878585998 5.67436198664846
1.87578798147094 6.05032074835260 6.88671575561399
3.98442663489013 7.98071906067615 8.27069232034282
1.92112328946444 5.90600647722707 9.71539619986180
8.76488064043608 4.26224607831738 0.347903509685230
5.96861413922661 1.66412344699218 1.56883571261551
8.17352646240427 3.79514147364918 2.98677217796036
6.01603053032469 1.71628653192116 4.33830648154670
8.79122449917469 4.35068964275379 5.59909244309529
6.00172797552560 1.71138306489299 6.92596435177029
8.05287166364382 3.88345082463910 8.36827414959021
6.04485076507529 1.87382871761828 9.68866349566622
9.25232976295762 8.58581265298236 0.358282791982277
6.12116561269395 5.84396802407476 1.34902641139718
8.95698485349560 8.46676212184840 3.17498208429320
6.74501548641219 6.54180839940316 4.10290347140287
9.34107828561490 8.79953854794413 5.78989011094896
6.09942526222036 5.89817832177702 6.64611946608967
8.86398829723572 8.54314388152797 8.50664149052339
6.68459100204682 6.49358795070225 9.49922863431929
0.719805534484644 0.718748831119007 5.50290599637384
2.86072395369489 4.36866608124202 1.53682972769858
4.40591269240126 2.48977318269580 1.45101598261519
2.24478179730111 2.27195320813827 0.204925327664712
0.743847834243016 0.741397789630305 2.93404848847061
2.97206204001499 4.52492058813716 4.30243854841528
4.49967835195535 2.72736800542603 4.36902335842576
2.42987837985141 2.38563483137150 2.89203596093818
0.578625178049473 0.595137701586854 0.204351145968270
2.98082823876435 4.60401425068318 6.87700946404658
4.55446626338737 2.71761057133144 6.93018880945600
2.38149499970236 2.27347588838340 5.52760431267301
0.641426004120517 1.19639830595749 8.21669913115836
2.99787035772422 4.58949266442635 9.69195590314332
4.69130655813272 2.93390775807800 9.68566624718419
2.41374038012840 2.60332924479020 8.28144729427890
0.838839269433928 5.20598251798002 5.55767415583049
2.75106240570298 0.189935967352045 1.57563385430142
5.01278569354539 7.42461019753441 1.59638521286372
2.60428673612005 6.55643311068637 0.326681802520294
0.929321194208082 5.29059060454214 2.98562982422532
2.76168120485025 0.155369833081337 4.15981378884825
5.30210619938628 7.57976070581022 4.31490719907227
2.91450562433540 6.76190753440410 2.90138733691611
0.859382174840611 4.98387255558379 0.357118168259197
2.81611749596653 0.292406033856580 7.04486595577706
4.96517706187397 7.32063623560610 6.81341911832017
2.76466334977633 6.66241699398646 5.62796714553618
1.05687609625821 5.21232568699292 8.40145742441726
3.46120021951763 9.01563087115148 9.72121732256879
5.02603553832500 7.45441851492175 9.55545362531738
2.69967159187227 6.82221756015460 8.29414373826201
5.18972550352784 0.695552812461875 5.67484525753422
7.62952891104269 4.79989149949127 1.49926322351463
9.20658589428985 3.25140220738812 1.77656198966418
6.73290967397722 2.52431512053468 0.297418807594927
5.39144354434121 0.766409430615021 2.97259599706216
7.76779025859103 4.89764036573812 4.24759456959694
9.28166118759557 3.20942969934325 4.28402612886642
6.84459700557429 2.61745846657611 2.96440865314279
4.90014578578610 0.652165580387426 0.110348094782522
7.61519266685745 4.74354841879575 6.93134500858768
9.29199832140658 3.36802371975325 6.95757142277443
6.69469883246830 2.53326925993151 5.60450266033385
5.38741626283325 0.912287225606035 8.37887419761053
7.65470685894443 4.94625309831993 9.71043396199495
9.08083015239886 3.22907611823712 9.74673337761859
6.75987052584695 2.80713096782202 8.31866387930410
5.18140919534355 4.93709107760304 5.68978960117303
7.68785689471241 9.00746519221053 1.13431971283482
9.74995840924500 7.75099382430689 1.76693868241399
6.92834994097653 6.82706698568537 0.248123361195066
5.97002945759070 5.65234773829952 2.91718924877833
7.40709610363179 0.545147525644482 4.46186103806233
0.790242613685892 7.51222624699864 4.31138292784074
7.60237991038993 7.50430313717486 3.09841632860673
5.15715566189670 4.94004444583413 0.402521002947611
7.48092014518702 0.580051050101213 6.98993850982005
9.67345310381739 7.54932661103072 6.89268755638324
7.21858294007055 6.77080355227158 5.68471050916801
6.03152080438772 5.79616576899684 8.16832369979660
7.43101927263606 0.654735882589060 9.61300544183648
9.43273669970869 7.39018650164297 9.95659724274501
7.42602500964699 7.63739244183131 8.54994995737268
7.05573641871669 8.44908709817428 0.626325990202987
1.38851829484977 4.27170666807919 8.06212932554894
7.97799443559300 0.775828092338804 2.42134042392620
1.17080487089929 8.27531817904973 8.51519106260416
4.79766592133969 4.19903881339996 2.62325829815980
4.75059032703813 4.69606830176727 8.20693604863247
6.64335426419747 8.67801380800426 3.02892465067666
6.67530482300557 8.86807132427147 8.57901906613354
==================================================
Total energy (eV)
--------------------------------------------------
-740.405526996594
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.591544784550488 -1.70632827250964 -0.382496476162296
-1.80903123670282 -1.29677248912826 0.947600282573669
1.12030075039354 1.17158618233557 -0.259229683978845
-0.493181294576268 -1.43680690759157 -0.300575249282203
0.162415394966483 3.112379904921598E-002 -2.17530800534037
-0.703714808116172 -0.240085140475785 1.67217948123663
-0.804603512739886 -1.00237395129608 1.03738100243483
0.629714497014266 -3.382649365583287E-002 0.714866671711365
0.290245834872195 2.54704510212455 1.27967258471203
0.985400819802802 0.908600175735035 0.650129519190600
-0.326458181720938 0.496347870127763 1.289645487028335E-002
-1.33885539563472 2.80890532827717 1.56505135693603
0.538664331028830 1.40398965382203 -1.13710927156824
-0.316390084764731 -2.822241784382601E-002 -1.08850616372462
-0.660085740018125 -0.346406409258565 1.15437139426296
-0.436848043939010 1.13741842739953 0.808809140173019
-2.51054310248296 -1.42316218231549 0.254005244557979
-0.658589881865667 1.05555517386104 -1.61773398637358
-0.721276814254029 -0.428706941803814 -0.243005088531828
0.735902988804064 6.882664048867157E-002 0.854443689668454
-0.907608714580345 1.119281143837864E-002 0.737696741581020
1.01175024441173 0.470497146075846 -0.739356421494624
-0.113162224364103 -0.690919017951494 -0.779244710706753
0.148611325855875 -0.815152606665430 0.294443161341125
-3.076818275458191E-002 2.14168106898914 0.519879729061831
9.092472904453856E-002 -0.231623600062136 0.316020488764478
0.959131574475135 0.283153563164845 0.577576331276927
-0.136841078400878 -1.38087531310785 -0.120179707987020
-0.690555680185031 0.963207206491258 -0.579670010822718
1.47716025623629 -0.132322185835105 -2.72859947569912
-0.302282563364631 -0.727270561182272 -0.946142449724748
-0.390266912187579 -1.19025344438836 -5.49978676921740
-1.00137321736674 -0.268708477723270 1.96569649363193
-2.262434714327339E-002 0.613635753224119 0.957659928420931
0.568767145659494 1.51832746491503 0.996373192195360
-1.16498505485887 -8.478720666526211E-002 -0.696510442953512
1.65183647297949 1.58585504142569 -0.892065188715828
1.84063377177838 -2.27301822234935 -0.254482761852966
0.453588758681086 3.621047885899270E-002 -0.547154081239480
-1.92042257253715 -1.27331033020106 0.580179678662761
-1.24467775428842 -0.134546456642376 -0.107082640573177
-0.877922071362867 -1.09891352410787 0.728204891196030
-0.874023748716093 1.03652666406014 0.523274208505012
-0.241193471960369 1.09743681094808 0.341963086105214
0.883403483976157 -0.574365419787133 -1.27772688238215
1.03977386688179 -0.802594320603039 9.107152826021904E-002
-1.67085940350473 0.787600872130270 -0.281680375952627
-1.554772227314145E-002 -0.186495911466780 1.201768635898606E-002
0.688406044978039 -0.797844170698640 -0.175480167381623
0.323250344554628 -0.620356081038611 -0.543823224751268
0.435074124859732 -0.830379967188041 -0.768336800302041
-1.518137292698501E-002 0.701186892204080 -0.400856845666300
1.42314267735372 0.367696179845642 -0.388423379660198
1.37514121188313 -0.602613580600967 1.50055264443059
-1.27733828030789 -0.347450815345108 -1.20134439422191
-0.970661710760842 -1.34193934554639 1.11790250721419
0.211438377636837 0.595101478756839 -1.08718285807836
0.405206220528660 -0.538178872863169 -1.75541006828727
-0.798118678165331 1.08615114433024 1.22620292938912
-0.362525145220648 0.179169223553686 -1.61643051604969
-0.191043421520859 -2.11213267938933 -2.95193974951198
-0.319213406150944 0.243719423402723 -1.47120624148158
0.576435177532627 -0.634335187664533 9.409433533797003E-002
0.880385309225592 0.156046158668428 0.297915053620423
-1.34805472173238 -1.07641691567634 -0.202244279652229
-0.323636570576609 -2.283246914509514E-002 0.968008275192175
1.08749897418909 -0.646930636590782 -1.81369171913122
-0.849249362404091 -0.822676352832600 1.18936771987788
0.256825531876050 -0.860279964926133 -0.678636254673145
0.204308164189771 -0.126594190852423 9.517349481536654E-002
-0.525966048545008 0.839472439113703 0.962555214565394
-0.261619271051563 0.145580708626876 -0.305692697903990
0.149147983617476 -0.446472268851965 -0.567270677479770
0.415693354039386 0.546487511489436 -1.21937142205702
0.882917493662931 -0.265575702872402 4.600882960783027E-002
4.551399468708026E-002 0.508079499381675 1.09762345787559
-0.357951401428225 -0.478790670193360 -1.37528158940615
0.814946556939571 0.620143842504448 -1.05132030991219
1.03923317596440 1.04625236102012 0.238653019188408
0.618290997888327 -0.662775243108494 -7.241271945613906E-002
0.819478549230062 0.628292132632420 0.108520841870733
1.15960407583534 -0.526176490585233 1.10951115918251
0.277781685799071 -0.788131490155095 -0.364505365262794
-4.357494874189313E-003 0.373959901918166 3.96728971124983
-0.151832895258121 0.882510382741093 1.93423152922191
0.540290461621673 -0.957355705075142 0.767801581775000
0.309797627712295 -0.946323943306623 0.336515481351871
-0.664148409198564 -0.295667361889811 0.243924671993236
0.285453080303444 0.705492985407239 -3.608279573647965E-002
0.616071490636945 -0.311961010449948 -0.225161108360788
-0.673863399958283 1.05539176192586 0.358212630448158
-1.80537580056983 -0.294988576367349 -0.230457134460699
-0.136079686596975 -0.234296092981258 4.09542203934169
1.82893280155045 0.145672816186145 -7.287603316416680E-002
0.881065260147855 0.156540568506321 1.19625544807858
0.281336150383160 3.723730949440596E-002 -0.349773424382692
-0.379568209695648 3.479112959476550E-002 -6.405867722297641E-002
-0.487185888075612 0.991723300909226 1.26003514772340
-0.202659620771710 1.21295593911006 -0.758686439666992
3.321177809749892E-002 0.501868055377117 -0.268615404818751
0.632081739025258 0.946755128107381 0.698433050580459
0.180908599665741 7.800047314122573E-002 0.144191118848197
1.647660380909680E-002 0.804788840411999 0.305076687786340
-0.393002108739905 -0.367142298429840 -0.263027712965367
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-70.1523198109989 -21.1273975843944 -19.2903100996039
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.310274079354207 -20.5110453964956 -8.11425027832980
**************************************************
Configuration num. 434
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.220564797175145
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.08600405464605 0.364098837456788 9.709451929600579E-002
0.819997390130253 8.90233569913727 0.105788976533425
6.325236209576626E-002 6.855544709090519E-002 10.7030394185551
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91331128129623 3.70317877346966 0.317588828295299
1.44691309174376 1.47123872419149 1.57664113139097
3.72745473044154 3.54970877997702 2.94960185099111
1.51266026339614 1.61845239360419 4.21638219361818
3.92364152068652 3.78342861287511 5.69730177926999
1.54058016915905 1.72904335171257 6.86824528660633
3.85834110477132 3.67787304292055 8.29447445925185
1.51110503365528 1.59467353868699 9.58760486563125
4.56558415533666 8.48907333643642 0.283586324470214
1.85554006163545 5.82441701779828 1.59623458956203
3.98653707400492 8.03598769686830 2.97235320845726
1.99458142495082 5.92118506742175 4.27370848595411
4.63775822542605 8.54288770296934 5.63955547873554
1.86692904419164 6.01355367476181 6.85900138419487
3.92798364582720 7.97414036647555 8.34272505106719
1.96894010835716 5.89619839301550 9.70851035866472
8.74356260681839 4.23895525826618 0.351856742624025
5.90223484434448 1.72877804765122 1.53783848130107
8.12210073255287 3.78499294654104 2.93245179812302
5.98013871199739 1.67370464779458 4.33881311254038
8.67888673793140 4.36471919940893 5.62630711764391
6.06057583307544 1.74741920488487 6.89165530786312
7.98884624915555 3.87760064426294 8.31685337573114
6.03563804495735 1.81359311796779 9.71392788661807
9.22892261346338 8.61341582296330 0.324793087583760
6.00917405691425 5.89490033447104 1.35798343526206
9.00554803563611 8.54028872770323 3.15042957761840
6.71543538795682 6.50008879623464 4.08250024296354
9.31394500943960 8.88337255541837 5.77107020761964
6.10203190939044 5.85517123086265 6.62370347490262
8.84586220836646 8.44362041368856 8.38909229960331
6.65261331979652 6.58401192205105 9.46164038288435
0.730099916710874 0.706128700227394 5.61857101298007
2.89254292714396 4.41451911363026 1.62769104572146
4.42208840615915 2.62492580112748 1.54244347443873
2.21364107358582 2.23493687049943 0.195392886699599
0.832576017064217 0.714698216951595 2.92271939828529
3.05274373405353 4.44576049340729 4.29198333413233
4.45230791698470 2.70628248332432 4.32491416105485
2.32107488962640 2.41506818437419 2.94285561955077
0.489761578040225 0.602768216795373 0.228336546195552
2.90508406044098 4.53835986823450 6.78424195302306
4.53273594910283 2.74637808567019 6.93076352529391
2.43895519178175 2.28832111038295 5.55099378671562
0.781972043131796 1.11280751078913 8.16507876502492
3.02577789834973 4.50897854565374 9.68794684916300
4.58671989427861 2.87849055381006 9.67275950782924
2.39157322601773 2.55634379356554 8.18436549267597
0.802910984975708 5.16377686339949 5.54786992394966
2.81146505013881 0.192706017469462 1.47820799245635
5.08089190446345 7.41098418549396 1.64914645129531
2.68898874054410 6.56773158437523 0.232516986372823
1.02817847705342 5.37287043594407 2.97264660449934
2.80630556397646 0.154722835651840 4.22771488307893
5.21502121088133 7.55949553380098 4.25377806786313
2.94711561461744 6.74086953043617 3.00740405687346
0.870963292472970 5.05871073200341 0.321556062218418
2.89548970143226 0.266847963301749 6.97792062413824
4.92543178059766 7.36233333979825 6.85987203733987
2.73720500481242 6.63288592119358 5.57104553602257
1.13082082104497 5.14754234486938 8.25835777531432
3.44906648876973 9.04406798945809 9.67774193174100
5.05931397957497 7.44613610410770 9.64841306550265
2.74811550669739 6.79625389759305 8.34155952860237
5.11982998624715 0.671948300969088 5.81152423878446
7.58509870006384 4.72252019200061 1.43781788156106
9.30256583409105 3.20389144929851 1.69829054592767
6.66757842690588 2.44531149364543 0.330904291071420
5.32258475911628 0.730229805923883 2.94223875308647
7.81441201344623 4.96947701008024 4.19882770754786
9.16403028110623 3.18982948271521 4.23576000984267
6.78677947452687 2.60335833432809 2.91501825879358
4.92002881883244 0.768305825759061 0.147454124002860
7.63326629235847 4.80385788990816 6.85719129861605
9.26066357730046 3.31803943136868 6.92415421929941
6.65920015767712 2.54127471300521 5.54810898570569
5.41404031980518 0.892623964116184 8.40207681876058
7.65990567781083 5.01519430222935 9.61762711160697
9.13387069533103 3.34749114169888 9.74051689813112
6.81398435784848 2.73336876345206 8.28440437775809
5.25775855096885 4.98357038414520 5.66104196142380
7.80029730444463 8.92540597634116 1.23873332282592
9.72837941035267 7.76394431371038 1.72995951611290
6.97265292687064 6.90220033641894 0.345091757312567
5.99533220593570 5.66081004137422 2.97413895271179
7.40751356493359 0.533344444091566 4.55431111432403
0.783144403148289 7.53433718464251 4.33529797049405
7.55196933628878 7.57127321883295 3.14014970040980
5.10036745695674 4.95783349529688 0.371411366007045
7.52190530202625 0.646498084588958 6.94182691822118
9.59849170808345 7.61348349004198 6.97888828720288
7.08722306102066 6.74508871408237 5.69850564886746
5.94385872422666 5.80198212953561 8.24902638432511
7.53260724471955 0.707995954858634 9.64308467015146
9.40003075494394 7.40652312885548 9.88896637495493
7.35139388919753 7.65225412937052 8.44139902407511
7.17997893785911 8.29359244935915 0.738767350242455
1.34544848257345 4.20884739911724 8.10194335675612
8.05431129493301 0.953615248474776 2.49185075890751
1.09683404663786 8.49622036444010 8.62975443731043
4.85368421187176 4.32513127978317 2.76337645582560
4.85594589687436 4.48944501422556 7.98520836926923
6.76330723741963 8.66151500432842 3.01935259072014
6.66798069371692 8.82737510446171 8.53401458480591
==================================================
Total energy (eV)
--------------------------------------------------
-740.976427742342
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.923397856980242 2.00555679996314 -0.287388965477383
0.503603063931373 0.824629258006569 -0.298223224626759
-1.51517617788597 -0.325045795519327 1.10679993200502
9.326531697615253E-002 -0.586493413840851 0.208771247906824
0.688096657264182 0.228666146539594 -2.99820035089289
0.532419188708779 -0.569887285636088 1.06969249809608
-3.87860366950872 -2.44871770082080 0.130068958255519
-0.818672001528119 -0.104558401803623 -2.08103298069633
-0.444932053667754 -0.334462878860958 -0.625781038116693
-9.289961071130012E-002 1.01784723361481 0.248013464516996
1.58874357496266 -0.959632129921952 0.530051430707777
-1.13802755391541 -0.894146691028967 -0.767131267941470
0.291565142005018 -0.620922825242106 1.57145655956354
-0.485136844617598 -0.671391723413620 -0.699119031516131
1.27734279867691 0.971510951057833 -1.74467970061976
-1.67844937795432 -3.387297685073416E-003 -0.495935525399691
2.541650423359221E-002 0.941502928710437 -0.909304255861466
-0.692133362789456 -1.66055090951028 1.94561145118472
0.140134950505265 -0.470615555349768 0.114193695597987
-0.449328960945546 8.490362149359043E-002 -0.263791763951057
1.73756380324190 -0.655764262211945 -1.61692166020642
-0.802881981738094 -0.610498038491359 0.869471950214303
1.77941801838899 0.515646175076190 0.277996849201787
0.777193457374621 -1.44272392111928 -1.30114031840966
-0.256977303864341 1.08983939932888 -0.893184299791873
0.357324276328067 -0.125738089839674 0.658390745311662
-0.456806109594411 -0.370715410663233 -0.458801346695794
0.740298497659704 1.08430650551460 2.12545609183241
0.463746176524243 -0.278205371747533 0.784975039671096
0.202539314255324 2.14143944360128 3.03297474987469
1.46960902528790 1.08813629571069 1.52980839064060
0.256653539649440 -1.62857286014846 -0.374523771027309
-0.366064610400458 0.375019784225970 -0.659793270876172
0.617754509489586 -0.277733305541335 -1.28481538119382
0.214293169489736 -0.290915541660365 2.451677467435805E-002
-0.101884178665175 0.193159087191112 0.564707838492150
0.462229112426817 -0.436463976500552 0.586924146291091
-0.831507633424141 1.49052601049878 0.428651860050022
2.20489303651973 -1.08294450413489 0.181722168821507
0.891111237507284 -0.156735094872604 -0.986305711002722
0.740241420372728 0.638796511425684 -5.975549187945981E-003
0.287685361213353 0.185632698356967 1.88915453560442
0.663826875569244 -0.498237588353636 -8.770729964772314E-002
-1.70873872308297 0.454045574269617 -0.321937382828836
-0.488055744583539 0.321450097397935 1.22808898442340
0.359147450308855 0.123136162710649 -0.210916661649342
0.970783520902090 -0.275683498786095 2.087913772113774E-002
1.70726870871799 1.61919239350185 1.86995899792748
0.987001389374302 0.346108102170373 4.142562433976775E-003
-1.14355506647408 -8.291393662199635E-002 1.58538632752951
-1.11635371085319 0.614453782414250 -1.19474844576666
-0.367351891453991 0.620326865841830 1.83754348680824
0.342392349610382 -0.299869879038820 0.177915686741285
-0.609667752947764 0.902248552555350 4.783541832131414E-002
-2.118644228265028E-002 -0.182422945905273 4.154474617146769E-002
-0.329437960354774 0.279324701308785 -0.859761024526308
-0.230677237422662 -0.847154682396935 -0.311146717521159
-1.28005328513152 8.729011302400670E-002 -3.159199065732736E-003
7.223209239785179E-002 -0.698080892162297 0.413063988190488
-0.362005499542855 0.800576501314994 0.865206145061505
-0.799721740816877 1.22074668165504 0.181368410373472
1.11844077334410 -0.185926066788806 0.327197296829688
-0.359823779989605 1.24480284088771 0.151780477043577
-0.531378988641468 -0.589384686271850 -0.552745318528697
1.02636381951157 0.281912587087622 -2.31421935741447
-0.105858798594233 -0.312953277653340 1.89755482295693
-1.52265559188885 0.537344699725225 -0.324639906645381
0.558222611877001 1.50687303482284 -0.564065432242736
1.38929608122536 0.178404038013141 -0.357261473484597
-0.278139188178142 -0.436753516285666 -7.772531635788736E-002
7.515228359798892E-002 7.544742161308374E-002 1.49663086144890
0.115888192711659 0.373423596179460 1.455012576754002E-002
0.778535027485938 -0.791926463912473 0.231269217963677
-1.15416463171291 -0.156025012384732 1.37800759512084
-0.428723453720291 0.567867238295491 0.195110944397145
0.348346462300514 1.19257350479542 1.32551985117620
-0.329282980307701 0.244636472614654 -1.52687161217864
0.645937818731861 0.289139944039250 -0.270098467740636
0.587346801149777 -1.11095673363499 -1.24602469449248
-0.459609182714612 9.347521066369231E-002 0.192775508423605
-2.33185436545241 -2.54885130339939 -1.23680761880199
-1.18203882787077 1.24149971184208 -0.397597124050747
1.42562318080045 -0.721111058464347 0.133642290317859
-1.10110650096754 -1.84014504866188 -0.621734984852095
-0.844318243137457 -0.692093702921467 -2.29647092858461
-1.03429505596784 9.686092227988574E-002 -1.56737735040867
0.440183895770601 -0.699136802379532 0.347754710126178
0.413359113285040 0.449391498305481 0.549468699544450
0.449796230752804 5.889179790077546E-002 0.497983655157353
-0.464701025414960 -0.342722085568635 0.960784904538803
0.585510164840640 -0.427488124380030 -1.14607199853343
0.209973278799028 1.16125368033869 -1.70614181934470
-1.173344133714518E-002 -0.876308414242665 -0.732994721335966
-0.561280046263167 -0.804130712854614 -0.665307317824311
0.924303728324761 -0.529774272963596 1.01142100976091
1.11228605254202 0.783486467341992 -5.028757812245114E-002
5.447436338786897E-002 -4.819728733763352E-002 0.556297367163669
0.377272415392564 -0.962269583785241 0.176770236506471
-0.363558096390539 -0.233880172197643 -7.581755279347750E-002
-0.549368446966894 -0.722303103758249 -0.681912501543818
0.476775619930850 0.481415029262494 0.226888366044660
1.25529236409098 1.88471125450263 0.457681947925718
-0.427642698735809 -5.862327797521258E-002 0.201302207367562
-0.380364438282413 -2.652487168213867E-002 -0.336955841885504
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-45.3668638740119 4.63585403619583 -42.6029100854473
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8648876228286 -16.0092933101825 -14.5953018487405
**************************************************
Configuration num. 435
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.220564797175145
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06858775946264 0.387291014866228 9.775691449504123E-002
0.820251132468424 8.90544171001819 9.974460772447245E-002
6.319712039515817E-002 6.849557392004184E-002 10.6936918767467
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86884279918304 3.72049579595836 0.337196010563064
1.40307071523871 1.51255033082557 1.63351329730355
3.68369210785702 3.59251533749018 2.97282919870039
1.53708534751660 1.55199371810097 4.30420925267082
3.90000138862678 3.72539475591406 5.53520923634735
1.60848158900880 1.66378111570928 6.91639312094376
3.74378955826978 3.65410167799769 8.21882123206995
1.52076833794665 1.62394284668899 9.53505511935527
4.54405771587511 8.55289732323631 0.266326347573953
1.94225537459526 5.91938593947335 1.65779695186322
4.08276178677897 8.05003596806556 3.03535255085900
1.98385689299302 5.99381065139454 4.26415413749115
4.69322058188477 8.55495941230351 5.73742367862205
1.80651895653097 6.04518740708489 6.77741685902455
3.97147961511775 8.01354346218344 8.33645339282777
1.91903668601570 5.93625743076762 9.68705262726543
8.70964008062247 4.26821549200449 0.278766024848971
5.81351126116509 1.68547768502480 1.50393446641084
8.01235487372354 3.79975657281972 2.89209625977085
5.99040556944082 1.69956993591278 4.42190601372095
8.72748680600082 4.36343324834123 5.57059453159445
6.05414876564635 1.75964693514329 6.95244355090018
8.05065373954171 3.92231866157439 8.30433706649255
6.06571469865909 1.76968497735526 9.70370582430421
9.17070931835726 8.69948518504889 0.335866371077331
5.93122456420499 5.93870239814921 1.35451744744000
8.93720117482449 8.53503240435829 3.09514237012200
6.66579669611207 6.51463628582806 4.12855931589921
9.28298654927697 8.90193317316478 5.80203172253295
6.11180545184183 5.90704633934570 6.65689766328086
8.83213713484372 8.46347427666357 8.40748895951015
6.62103102347915 6.58313240507476 9.46529045946566
0.690744122537120 0.707649121621905 5.58505106673174
2.91408005959267 4.42982955543677 1.58777898734963
4.50614195780662 2.75867657715185 1.64004425559761
2.19015354211625 2.21579519178547 0.229991646684929
0.831621602532637 0.649803677535931 3.03241804052933
2.91689716079539 4.52490300227814 4.38384374451652
4.52442952562345 2.60483530840742 4.33471403463425
2.31231209842176 2.38220786470213 2.92069587984288
0.558776887570685 0.647282443595440 0.311578303436476
2.94728259088555 4.47614515785842 6.78789890651521
4.56824002928129 2.77913959961420 6.83345807751736
2.32183799914304 2.39120142748475 5.54124265112792
0.884894733679062 1.06692907456898 8.21372192459001
3.00299036129569 4.47441920823058 9.73792087145977
4.59835050449287 2.80135386727610 9.76117552584814
2.44611730535782 2.60184309150106 8.20202219856030
0.832473382980525 5.29526285543225 5.53542121770708
2.73832013331147 0.195821053543172 1.54475610723139
5.05335727197026 7.50018600455793 1.55080838224068
2.67111029995495 6.62940583488277 0.359027547889811
1.02918018717981 5.44825026651096 2.94614544995742
2.83914090873815 0.187203504413490 4.27782327234103
5.11360149277765 7.48239993782313 4.33756232342033
2.97335195081701 6.71810016867061 2.95292606382430
0.854875084342013 5.04980153970145 0.202200222949336
2.67579433505585 0.203904424938875 6.89247680343586
4.95145841210176 7.37037897783931 6.92722179623317
2.80342193270040 6.71087009029470 5.62267846181656
1.14730997515179 5.13632073035618 8.19836766458913
2.76164764935460 0.209143516428802 9.56699278679118
5.07494918581847 7.59413339608185 9.56975903514843
2.74206457241724 6.82858963245661 8.35730954254163
5.23761116141068 0.647225528432417 5.65690217846435
7.62048843595528 4.72626796071005 1.51963662966978
9.10029419981791 3.14203979939156 1.61416399833925
6.64625530791196 2.54967280483434 0.355319486099712
5.38590454302528 0.741085864230372 2.95957026060816
7.86567184812345 4.99617656200878 4.12850995407899
9.11428716259922 3.21134570166210 4.29735862494728
6.70421916787210 2.69880908436069 2.91682824229730
4.98758896602891 0.725756536417001 0.193437520406597
7.63412110418992 4.88115745736174 6.86522255646570
9.23760040797934 3.40069346977429 6.99361308313875
6.61476466587857 2.63370950030252 5.61644741383186
5.34341528508964 0.946665001079750 8.27039328057010
7.80700119839628 5.08943553186981 9.49809438741191
9.24686919254434 3.34778762923462 9.61688149628410
6.82009596142696 2.73249507469177 8.36753788083902
5.23731540524359 4.87945317549243 5.60486452381156
7.66488334866693 8.98622283095759 1.23461674367379
0.740938929127441 7.39590393386125 1.60686235338956
6.97800675806190 6.79284566201095 0.309008796075770
5.86620954051503 5.67501440258498 2.95949708705178
7.38932190151608 0.601179983950302 4.50886659054942
0.779359716903934 7.50033178497290 4.37925702633363
7.58718585621650 7.52645771661451 3.23912488271663
5.07531936540316 4.98882695116786 0.367177673637561
7.45958065583032 0.636404561375298 6.94510756101368
9.55105379014790 7.62167121388113 6.87368158860806
7.10173606347487 6.85413139261173 5.64767995365695
5.97934352598266 5.70196426532080 8.26764037534936
7.53951086071549 0.695870628905578 9.63638259993524
9.43255691891490 7.47415801223093 9.90009636520033
7.34013510663587 7.71847404367771 8.44688236442262
7.10433283602232 8.46608096172574 0.556033393951248
1.31457647423841 4.21914288098752 8.02273780856498
8.04839031029269 0.975480823988856 2.36919919649555
1.04283057253966 8.54254694096773 8.55610596599655
4.79701298520972 4.37748580772945 3.06659237698549
4.62293575390130 4.71524380112473 8.41055681781417
6.74682612595019 8.78500220651705 3.02716987081781
6.60770795068806 8.78040796597411 8.45807107980249
==================================================
Total energy (eV)
--------------------------------------------------
-740.750453797740
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.219511508835487E-003 0.962904016364654 -1.86367683163377
0.104011741285223 -0.283794399964526 -0.127799769026282
-1.92237727249591 -1.06421117861252 0.152029114388926
-1.05273264651333 -0.443032768647875 -2.62842785521012
0.878971037775102 1.42680525916754 1.70780685193569
-0.472797171419855 0.969479390417113 -0.740365721687529
0.670197114026037 0.582887863838931 0.399753966759064
0.736851452636140 1.58161235611192 3.13363779573919
-1.76994981090774 -0.132796544467150 0.937242998671863
-1.19054199992956 0.160592377184171 -0.429991911747703
-1.18467196982472 -0.574353089892567 -0.882498962259215
-1.34920542617081 0.413359284278066 6.789616037039113E-002
-1.03212529463781 -0.227856398650532 -1.68868472969665
0.921427945409391 -1.32772319961203 0.620895425984862
-1.12522719365534 -0.238350562216380 -1.14656319690447
0.162388420408655 -0.779184519142534 1.61180761950518
0.449175915457451 0.695284176214311 -0.110226282524912
1.35426329612824 1.10964971963008 1.87565022012904
0.808871535968999 -1.04187211966908 0.563463597014506
1.11125685758818 0.503362024702152 -1.82491862793759
0.415453813461470 0.587714849273797 -0.533936440995859
3.556074490482214E-002 1.58877432581750 -1.19192139797748
0.806009213334600 -0.833914567442671 -1.11765594061444
-6.946480586345058E-002 2.10116931888278 -0.699119043722768
2.19288318724247 0.512576813132646 0.962006995505620
1.02090416317140 -0.527714450183400 0.752559357711761
1.77756316809740 -0.216583486483153 1.42647810463798
0.450552948694168 -1.06370603486758 -1.30253384013340
-0.171862876756308 0.189554579337856 -2.12711273629046
-0.381621515146485 -1.52695452325208 -0.890317094926214
1.08759591355939 0.217256351594477 4.579070719803541E-003
0.363527456232634 -1.70640839604268 -1.82184955044549
-7.936097458015749E-002 0.698683127688258 1.29152535200906
-2.530186289115238E-002 -1.616402259454223E-002 0.651091118462424
-0.730295814223807 -1.17307994343512 -0.862882442247108
0.579372785987544 0.800362658717853 0.292266261311094
0.241385687495115 0.923320189657121 -0.728940439701963
0.886417690296006 -1.37180292395230 -1.89885531627559
-1.69494930603648 1.06967353249499 -0.454200856800649
0.635708438842883 0.680818516350260 0.451721913904671
-1.63151894753360 -1.31246124546071 -1.96130596234579
-0.114644195014993 0.746521911602146 0.837894739927118
-0.214915498200490 -0.453773443041486 1.88506543093942
-0.192026403051753 -0.494761876027371 0.663038100413050
-1.66284524839919 -0.609877098030788 -0.811262534691206
-1.06125901427614 1.05273705769820 -0.281290757640218
-3.414191859840273E-002 0.349626004873176 -1.16449229182310
-0.338499802285582 -1.31860119295640 0.788704291668861
-0.427312159835131 -2.16664113674954 -0.288450901185321
0.621284081878588 -0.219805956335218 0.639994164662137
0.168025557580392 -0.809943189138496 0.448918436719256
3.278603248246235E-002 5.640033589210381E-002 -2.35371268773405
0.600207432276460 -0.889843471495524 0.609465014527685
0.128286397560183 0.762361939097253 0.505674329346143
1.15865014752258 4.455044263678320E-002 -0.433091231788050
0.724906597667953 1.31480694145247 0.396337371298363
-0.171897712293389 -0.774981431122023 1.20660758496012
2.32560663391722 -0.367447364224510 0.493034005214896
0.152198289360146 0.595966523779989 0.592433166361716
-1.06862310975843 -3.552902290853580E-003 -0.353571900224223
-0.874620182045031 3.43010780955795 0.325630750695705
-1.09969312221867 0.950829309844778 -0.512388076935634
1.64965528313955 -1.19567593802415 0.824283307677490
-5.593484747479312E-002 0.181246151419130 -0.258615839743288
-1.16320155115903 -0.582849689333473 0.652150072657431
-1.21794261759177 1.60711894769952 -0.808934710711034
1.16247883530135 -0.279192044859025 0.857143828549100
-0.166604405884679 -1.30791245350355 -0.926646649075634
-0.572991447864488 0.521043559973815 -0.403371486954660
-1.52139187928456 0.722991964374527 0.981296380000670
0.763846543165772 -0.395770938725513 0.586361219416064
0.325841434674276 -0.734888615366530 0.797454112803346
-0.627464326911609 6.252659346800045E-002 -0.549805452456440
-0.343319645939132 -0.336158513732351 -0.344011107439364
0.460398377384185 -0.501648917412710 -0.195269425266287
1.18779956772570 -0.165202755964516 1.22743177207471
0.283336841743600 -1.80333544278208 1.25215643700244
8.978390898950520E-002 -7.886337738018419E-002 1.54030275975608
-0.870633490009725 -0.135890858362652 0.412043557809401
0.427810938659456 0.692174725528812 -0.735851236392239
0.861761724361177 1.97920484521668 1.10678999178659
1.05097122872877 -1.02835584015519 -1.28268819230654
-1.46701705120324 1.02586879494605 0.287815786191710
-0.831007209460249 -0.133187213794548 0.321602924079210
0.673513504035270 1.09098898734278 -0.905630435745605
0.458477401831197 -0.349407663212870 -0.560758523312123
-0.244574331509137 0.438205709942560 -1.21293516342741
-0.105856734511141 0.510384362683030 -0.924993352893173
0.472063851018528 0.232019781141009 0.256852298006820
8.701941511240154E-002 -0.108536705634640 1.10430284503882
0.210211121574775 8.016404135083958E-002 1.69653995993077
-1.20574744209077 -0.373271873211307 1.52205804540988
-0.272492671066018 0.589060332263105 -0.193862206951089
-1.25642511403152 -4.686652224958264E-002 -9.146560837764033E-002
0.397563516064998 0.183808919584973 0.277875698029687
-0.453318494587455 -0.314881891784625 0.474788188242454
0.165690382743171 -2.539266544870861E-002 1.45841232181420
0.603655309342056 -1.85514202860501 -2.763814359378640E-002
-0.276951936287346 -0.765268805440663 0.376017534085669
0.278462338366110 -0.652768876861209 -0.849762708932902
0.395622541555184 0.725449489596327 0.127922013025054
0.445002208724713 -0.223916848744113 -0.511099528052803
-4.972801982356358E-002 -0.821311397645452 0.199264482011611
-0.183941744706429 0.473581741369800 -0.630895255542982
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.4924786604674 -14.5345066698462 -38.4497555555951
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2652506948310 -27.7987878034265 -18.4205057823759
**************************************************
Configuration num. 436
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.220564797175145
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04303893864189 0.406490331246144 9.734966853737601E-002
0.819439577198418 8.89768120675924 8.147018368611632E-002
6.306325119329682E-002 6.835048110957136E-002 10.6710396421584
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86033160680107 3.78296319782836 0.287118671401725
1.40110017726799 1.62849028736896 1.62264647339379
3.60629635191529 3.58421601958444 2.94734501129778
1.49235633046560 1.50738505654382 4.21482336146109
3.94824243013607 3.77380722044118 5.57946776508000
1.60029180398016 1.70252161351562 6.92174883447038
3.78005685794914 3.60726301054026 8.26344601778443
1.55608318867847 1.69862562473746 9.56775337981530
4.48086880865466 8.52717588978417 0.253482857343201
1.89107230295060 5.94981318212700 1.58907012835939
4.06813964179307 8.05178275469702 2.97801499131229
1.92238868197589 6.08160667972471 4.22690223684476
4.69074646314759 8.54293749043466 5.74872625645953
1.82935613501123 6.04913495616030 6.80399566336709
3.97106975220457 8.03062958648120 8.26422279095006
1.86222806857721 5.92135181041009 9.69847057691190
8.62056595808953 4.33494315347509 0.204322309414376
5.89572640740822 1.63421689685276 1.54148114329820
8.00229348370982 3.76664090085277 2.90194368520915
6.04863698429791 1.75116619465678 4.39365504431575
8.82620138102340 4.35975594363944 5.52207117633736
6.09231001901034 1.80759986070461 7.00792571740600
8.14970543746963 3.97577403389289 8.15617101522632
6.02929901297164 1.89159466338211 9.61234378854163
9.22382048316119 8.73617315188358 0.311454475253256
5.90211578325753 5.93168585110312 1.32163806668986
9.00050151864689 8.44148802984501 3.09664092444891
6.68435026428294 6.47142354036157 4.07373451318599
9.17834340424288 8.96000114302362 5.73005680225625
6.06890982132709 5.87385139499713 6.60825752157229
8.86967444582207 8.43854671796036 8.40299265786772
6.58852787143382 6.48113800914844 9.36888250206108
0.696872888445713 0.738139048612603 5.53444295245980
2.93106195814743 4.45454990731406 1.50489035591701
4.41489042501018 2.66668742898078 1.57978971405803
2.26603445476159 2.37107815933524 0.303301026024211
0.903500018498451 0.706477286384933 2.90022186675902
2.87583184867316 4.42585990587368 4.30369048131757
4.38456205473119 2.66303843967434 4.29463629989817
2.32412492375522 2.39609283208756 2.94982438455541
0.518458451744865 0.588055151631820 0.250410996767324
2.92515793843744 4.53191342944807 6.86389303141662
4.56822906348630 2.68991619527794 6.91108282533144
2.27408652680281 2.41366918928569 5.53103767133298
0.794130921235597 1.04931893264551 8.24725150112583
2.91794254320823 4.50438307107663 9.58500821993320
4.66944468929895 2.88216437854902 9.64209403201532
2.52744824137633 2.40535727703136 8.25987594889634
0.792959057501815 5.22694780178670 5.46724599698549
2.81260624120088 0.190220625232695 1.56709363388802
5.11659204966746 7.49504637871784 1.55763759025229
2.66939183252524 6.61592864891490 0.250586306883361
1.08147409886299 5.43864949813871 2.93525046111374
2.89990032713399 0.221907037140772 4.31226494742448
5.14224800639999 7.46696364956661 4.29526502865910
2.95246234021635 6.78639832633167 2.90290162959289
0.840370567985471 5.05790172880260 0.224132679069516
3.55172526159617 9.05750261874567 6.99283271891919
5.02977957903943 7.40238271070459 6.95179262234405
2.74695922187849 6.68380230737537 5.67031694681853
1.04164940816872 5.18999992139559 8.13538367447484
2.79949628348185 0.297472472869328 9.51972512410379
5.11746546086316 7.54072834638179 9.50759829142611
2.70968334703309 6.84820800156877 8.35687844894466
5.17355766376593 0.658025978211201 5.62002891450950
7.50418849663074 4.78128789103468 1.52858563118297
9.02609790633380 3.08047349701027 1.70697429047456
6.57000397013220 2.53697657649864 0.330589304446006
5.40079398481828 0.760849506024593 2.94217753720000
7.77992276178898 5.09966126093416 4.11680263391876
9.12394012738216 3.19803732250539 4.29964452669539
6.74718828179115 2.59178574107557 2.96317430003759
4.94033614520350 0.720659251443730 0.175349481327277
7.67584112637485 4.87379036516507 6.78693479915596
9.32456586694268 3.39945657035709 7.00109081203171
6.66413569282222 2.65514904630007 5.72483991917339
5.31628962225021 0.881120566477131 8.29791460334374
7.78956244146595 5.11454185322318 9.53094938129170
9.22132543860425 3.39974414790327 9.57121691299190
6.88832362252587 2.76671303863140 8.27356906641864
5.29147161473426 4.90241438331847 5.58337623577121
7.71181679612392 9.01069622207865 1.03483632378249
9.63148994798215 7.82082656352651 1.67487923623193
6.94506182000302 6.74549390634736 0.269844569047268
5.77526776276383 5.80243826153952 2.91254351389710
7.44115192855641 0.618447746845687 4.44391479150118
0.780859197535096 7.47541335137859 4.33505872246597
7.49798516240851 7.55221563935649 3.14771065254763
5.16390167886069 4.94488541557401 0.314438607612681
7.41529616936453 0.577806657159624 6.93219067713112
9.58760311585841 7.64723342795469 6.89819783715214
6.98664442115537 6.83222537928579 5.65448580131299
5.97619625342709 5.63240523166613 8.19046562625936
7.53832044487462 0.676376397422480 9.51656422306863
9.47162060685880 7.48064582439275 9.88723294818269
7.31183644054443 7.66432274193979 8.42951778609761
7.13258753385722 8.19689064195896 0.697819643257543
1.47660927750059 4.34233149865758 8.04089364661570
8.05073651821144 0.861692477665958 2.50134912771977
1.19669962895323 8.32133187095896 8.47625104345847
4.77993457862313 4.41926171778202 2.94181544843190
4.74387623566459 4.57965987359352 8.19395196271123
6.66854084408356 8.55048171900114 3.04655703062645
6.66042653523095 8.74381948112431 8.55408040849755
==================================================
Total energy (eV)
--------------------------------------------------
-740.734798038360
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.26125253263545 -0.794721170817491 -0.392555428222172
1.38996610398496 -0.899555525633188 -0.380215793110574
1.47870195456790 -0.259749712668157 0.170717682996012
1.93938947587214 0.805240329385617 1.15121238763636
-0.682563809758126 0.257806914446325 -0.178445458293474
-0.894506396084145 -1.07716707106620 0.202761331841094
-0.287131381960464 -1.196396915759124E-005 -0.849607547349612
-0.444001165752445 -0.942778544264528 -0.317070888955217
1.68503319430869 0.550657409486940 0.148812437351048
0.128413732444764 -0.360791490494520 5.567560311269590E-002
1.08700958090806 -4.075519045083412E-002 0.887614511617626
0.980126135562610 -1.84982251110398 1.38364577835364
-7.272467095253533E-003 -0.139772525386691 -2.90731318716761
-0.388412492930820 -0.959456321129376 1.27461036324750
-0.235857540845198 -1.18584651741824 1.10320360082246
0.202411672586912 1.08464887853134 -1.49827195409823
-0.572280411846832 0.665873329259807 1.34263610102220
-2.05433793120976 -0.136770069539584 -0.415288859283740
-0.261501302602502 0.828069916136636 0.445973078246852
-1.79447898082316 -0.536844209514014 -0.285219173964881
-1.40969192007215 0.443258422072613 0.260858695501515
-1.26083675574369 -1.16873130395004 -0.961571729693224
-0.216771646636373 -0.893021309023388 1.19602605025896
0.598676264942652 -2.28683146776959 0.917147873262974
-1.24304608564396 0.279730580912199 -1.72279538828709
1.68303872309252 0.359731368325977 1.01051117943906
-2.00744375033574 1.14278475835159 -0.128670938795272
-1.07554813321084 -5.613418655777358E-002 0.511677313517612
2.49168597288782 -0.992252022850930 1.67937404287307
0.588957992388529 0.476782484020822 0.189208587794384
0.309780161924389 0.447840482086318 -0.346715862271831
0.826914404087396 1.01605062265542 0.842125753781657
-1.39755252673547 -0.858949402427285 1.22495054392652
-1.23032981258373 1.25755537040339 1.15816062981510
0.394196446148015 0.262090985799534 -0.485568573115599
-1.94514495307686 -1.35432902738552 -1.17426871817022
-1.16855819981875 -1.35410562130315 0.805802392388076
0.431727431151020 1.93630031445581 0.319308718281644
2.33744837547067 -0.143893093991385 1.00720548174787
-0.469690041618574 0.644619584686321 -1.03996277906771
1.90738920624142 2.17854002112799 -0.239691566733534
0.437215524881536 -0.608505749476951 -0.211942161816208
-0.962537957462669 1.27622960856059 -9.963729753261011E-002
-0.274737226611561 -0.917284150121115 0.928624626581856
0.362659625727956 1.37884790099028 -0.946619057179909
0.697582963258368 -0.114212938768032 0.992519966466325
-1.98337500336086 1.14465149119419 3.452136524117826E-002
0.561138846400235 1.66936365623612 0.151075195918901
1.60934349973575 0.394160531618000 0.291573978285938
-1.16762177869915 0.707804554269551 -0.145679295078764
-1.26183792581320 -0.303559417241091 -0.758390741583826
-0.195245371616825 0.387419065753369 0.444611821961370
-0.655993405996369 -0.574115017561347 -0.667934362407123
-1.40498582422657 0.241459244201516 -0.931767818009335
-0.198207742728517 0.717702671200485 5.692136504752791E-002
-0.482296508042654 0.437592712874422 0.495827362066678
-0.535674946936193 -1.36780284658450 1.65008304267430
0.281783499391328 1.28270264228699 -0.400954633081029
-0.623243487517495 -0.413147599886933 7.509839965042037E-002
0.358277396113651 0.664702585236153 -3.09502805741375
-0.873599478067798 1.36514923080231 1.14900996769043
-0.849959307386950 -0.601936831445411 0.490164380287826
-1.03383897505622 -0.220129491544843 0.799497263548491
0.565705502159536 -0.281655113787878 -0.732049036811685
1.02583969043428 0.871367150241588 0.312834827142675
1.26973717088024 -0.888473285787831 -0.440485060933848
0.827584499216470 1.35893476737187 -1.36824248212566
1.48797102906383 -1.260195488768411E-002 -0.408262640555416
0.216766360435240 -1.27882850110370 0.189558321835636
0.629289586511329 -2.68965327003299 -3.710070293659234E-002
-0.906897574767502 0.846396591298985 -0.371874648001392
0.697090354038500 1.23005827755773 0.343980988133613
-0.272331573294340 0.426201256701258 -0.444018223602163
7.872018220665733E-002 -0.531503078549938 -0.177252081172791
-0.138724778706632 0.262673430247451 -0.943169500391847
0.507799183611008 -0.631905113211606 -2.29393568808870
1.45142814332518 0.475729806901446 0.364141890368053
1.168155428310249E-002 -1.09386811624629 -0.908445835582729
-5.798459940965548E-002 -4.177319246407977E-002 1.23478478828740
0.106738774790145 0.673415080306980 0.311145359011046
-1.48938617846504 -0.303688997051500 0.226610770339330
-0.114592699496747 -1.01298151245553 1.57491841888822
2.31595383687842 -2.07337537189456 0.192203694650853
-0.542925872666798 0.434526387890566 4.983324516915015E-002
0.916967502112495 -0.953872197226718 -0.329828384883950
-1.21556976755576 0.403905279493517 0.199350006741901
0.441392696180958 -7.990252921326038E-002 -0.401259826758346
1.10068639113936 1.22724218108352 -0.340597279415737
-1.41810200336660 -0.434095542193492 -0.684652022235704
4.321225965970912E-002 0.497305173756388 0.786779385395056
-0.719990051155655 8.846820854437193E-002 -1.18186372263297
0.559774019576530 0.352594250295609 -0.404013034002389
-0.110555557995402 -0.422131547551192 -0.393085218238703
-0.308399346778621 0.670089776915694 0.203425476382614
-0.116115087087789 -0.286229382811310 0.972227613153264
1.28088901414136 -6.479746039451527E-002 0.304405420500150
0.582773622597216 0.677640512939029 0.357299931973621
0.419677068784412 -1.37924287285022 -7.398100607116542E-002
-0.415786899034381 3.679256817892944E-002 -0.623694060591391
-0.299782958806780 7.093946943907793E-002 -0.594627716826280
-0.790767248790105 -0.474324648641490 1.853978573063485E-002
-5.580249394577295E-002 0.191357208420581 6.461784469517708E-002
0.305821317998826 1.05803110201932 2.454480796546477E-002
-0.356871538429401 0.205722283810470 -0.873626710298887
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.1259508146474 1.71767094747026 -2.49203114833625
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.97319578543629 -31.4437264337381 -19.1554393967581
**************************************************
Configuration num. 437
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.220564797175145
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01079631039386 0.416861560056039 8.774478030981279E-002
0.818112477842419 8.88470546212700 5.652379456651296E-002
6.292336742978134E-002 6.819886947594167E-002 10.6473696733966
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79189739295317 3.74172145464027 0.255329466852670
1.47391221689007 1.56112373100553 1.55847515439398
3.64909942600388 3.61497647033689 2.93583281314364
1.53177348440766 1.56017896060361 4.23643736329006
3.92581946783357 3.80015919596313 5.49706680521623
1.53102424347165 1.68526349005416 6.85558216190763
3.78226164708492 3.63365691236140 8.19297970320289
1.48283722915131 1.67857559150800 9.50505005324010
4.53115956006685 8.55264291078063 0.202900807562438
1.81937156680246 5.89925526535078 1.55742419417322
3.99604292578377 8.11318392696968 2.96445192532083
1.96753971830645 5.96949715309387 4.22188866619775
4.67820315077237 8.51335840320299 5.57965690264433
1.75451767829455 6.03444551785461 6.82142523624957
4.05039138057433 7.94963274970860 8.26075306890104
1.87754731937734 5.92096929483837 9.65282552623261
8.55896582406878 4.37098001881596 0.232806103246145
5.88694498870637 1.64968113292153 1.50146004914754
8.07972674284977 3.79347960689726 2.88244400633145
6.03039841633230 1.68729277893143 4.33588866887887
8.80580906178171 4.45394269922219 5.43024697792019
6.03761815695574 1.73600721293327 6.86153250107126
8.09863909240067 3.98117862244505 8.13621392159569
6.00671405339815 1.91655521841519 9.62301122276908
9.29060049680338 8.76981090126660 0.152601806366312
5.90459978781152 5.93110726578494 1.28247739307329
8.97499191407021 8.46086875249724 3.13791178503888
6.65527017941613 6.39563956381774 4.08498422731730
9.22380882518368 8.88261272852807 5.76333496051011
6.08454776222834 5.83932603570542 6.61699634630780
8.84308664949714 8.49411920090545 8.34041168232122
6.62909436935192 6.47839151447558 9.33704606332022
0.677958614734717 0.657572989651861 5.64742465839255
2.90015318015820 4.50198200179820 1.63350033109871
4.43551330419989 2.66848351473088 1.49710231852237
2.29814000827952 2.34491547241147 0.189787178655075
0.925578589481529 0.621986888139881 2.97029317835715
2.92505043563951 4.47315003543353 4.22192471261079
4.47137521914026 2.59642858482406 4.31315394824643
2.30325141058598 2.41359376548723 2.88583664395823
0.653147113666453 0.723813915857277 0.156603372480839
2.83932860677036 4.37577818622512 6.67130517717662
4.53852326098431 2.75089500401992 6.90319793132520
2.27258363152011 2.39138517161386 5.49536720475360
0.733276261258655 1.18184127038911 8.13667747176343
2.91375821819969 4.57837537981110 9.64933274880000
4.66616285430186 3.01091332904610 9.54346625871775
2.64446061399964 2.32002794977786 8.35542810495527
0.866801785821856 5.24502816495899 5.44211686280305
2.77903355314867 0.279148663228880 1.54358326690585
5.04122732673592 7.51329376822524 1.43205723962780
2.57269019817367 6.67674478906070 0.258561665475918
1.00568359485829 5.42205351297487 2.91605548236454
2.80323801027211 0.268051984917136 4.28112097546200
5.09501151224811 7.55115946103697 4.24771238009983
2.89556431379129 6.83532970472160 2.95634130264667
0.876781951642240 4.90542638402980 0.342810365302448
2.82683294058793 0.228272499712788 6.87837975200680
5.02497304451802 7.35617065282431 6.92582975291081
2.76106212989662 6.58004514329158 5.53566564250830
0.965160091670877 5.16196550034523 8.15103094328800
3.52707188147907 9.04209057394580 9.59415007976219
5.13139517729762 7.49709637246157 9.46658181790417
2.66930842320083 6.86762185293920 8.25270451621940
5.19275785267033 0.725220806454851 5.65124928501224
7.56047955359007 4.74030472862142 1.52494719530569
9.17800940175204 3.23281193085461 1.67374888526606
6.71092261864956 2.47632542272147 0.275556638799168
5.41266952907041 0.765925013754244 3.00003834188073
7.71432641688326 4.91207933814803 4.11130051490453
9.04380138866033 3.21539569368749 4.32389277191184
6.73406374545958 2.57911205699578 2.92834306099122
4.93161793131651 0.839706879325870 0.188587296285153
7.65456354900173 4.88969675345083 6.73592484497664
0.325970421526473 3.09175323468892 6.79048416279141
6.72764931272057 2.51123593346109 5.59564342546060
5.42760524963527 0.826988728241034 8.26026995360313
7.74717781277630 5.00776835700572 9.44280727510428
9.20167987076562 3.32739753089772 9.64107898034121
6.83618593933099 2.82629561793871 8.27418226237392
5.21534802306571 4.91613997365311 5.64169009625135
7.67309072477852 9.01831504969595 1.00483642514276
9.68026311806572 7.78297559311405 1.67204206525265
7.01638767076602 6.74196372183044 0.290335058198742
5.82472122374972 5.70640611559578 2.86338229258263
7.45154056657159 0.655694968471361 4.43598513420497
0.780352417092045 7.45888670609720 4.35045562985272
7.49321593395362 7.54390109127691 3.10487523472637
5.03422928332270 5.04247794542925 0.209363572313622
7.34886463373170 0.574163618912243 6.99771998382694
9.46641858010699 7.60893055344546 6.82319721623614
6.98127911456468 6.87586719209902 5.65826073038762
6.04776683674833 5.50814702288974 8.18319413649659
7.59809306752155 0.763777924748699 9.46438917090064
9.57100863373338 7.43814997455059 9.91433954599157
7.44792808137263 7.51554249466931 8.39402234000096
7.15396825632700 8.60030055753980 0.353233532484301
1.45085936536842 4.23521747664685 8.13012702596834
7.86056831281179 0.799525488722789 2.32693890263963
1.20214363946507 8.25080899764206 8.31174611937162
4.89938471483749 4.22342483346158 2.94432168012971
4.38956926525373 4.87770954657733 8.22872379507352
6.70584599468632 8.70917984990943 2.88874942012236
6.62911181798364 8.79645235734588 8.40806612718486
==================================================
Total energy (eV)
--------------------------------------------------
-740.434117641915
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.018194164401843E-002 0.650074059657612 0.497941252036568
0.567152024832477 0.417806359279873 1.20082515021463
-0.197348476869472 -1.94754599926577 -0.974178601069137
-0.269987754512981 -0.478738009279012 -0.904658454301396
9.762690978023275E-002 -0.939091662950853 1.08840912235992
1.33667060036959 1.196242744586395E-002 -0.282612671230173
-1.14038884083110 -0.330805447757401 -1.00520326768892
1.42308899023090 1.15777784358616 5.607270539932802E-002
-0.653133159089696 0.263485545695391 0.385817974045812
-0.488144950698568 0.787520665232669 0.393422323298512
-0.499232053624169 -0.863167924907011 -0.466957551911035
-0.687035055490251 0.283824365289260 -1.05725256974888
-0.297889574230518 0.919678344858702 1.98964234260399
2.23041966639779 -0.492818792089326 -1.71523428663780
-2.11954759778258 0.793580645101964 -1.91397407598641
0.227488966242380 0.544079715038501 0.618344051158618
1.28605126510575 -1.49666829960069 -3.710443528603061E-002
-1.252108311569300E-003 1.43066659058661 1.10686755582621
-0.589163088174988 -1.97114221117495 -0.575830798802655
8.079904005591594E-002 0.843391755837689 -0.199107849292569
-1.68877614201131 -1.06644210882585 2.06295692372896
-0.738564021436239 0.717264176807014 0.709963473706283
0.209176119044209 -1.89554455108614 -0.195155419929505
0.632066314184525 3.048912429557382E-002 -1.88492271150168
-0.480581367539074 -5.450630735789266E-002 3.27208613522103
0.805644858852686 0.341642188055264 -0.583962265431587
-1.18993456758642 1.18105820838318 -1.86690717050856
0.721893509298903 2.05508492682159 -1.30613402295915
-0.651282948549130 0.877374236666630 -1.45386240245951
0.747843477112207 1.01412437359910 0.593370716616005
-0.848052531247370 -0.731246173259296 -0.812537127645032
0.559551035813159 -0.873597801349253 1.17012767733504
0.210922128729150 1.01207088316295 -0.193341367604147
1.04683166487125 -0.224343498367185 -1.18762265429303
6.474184484438214E-002 0.694570345719278 0.229285666189122
-0.414744499888543 -0.420560499630214 0.637364434789101
-1.53481347914887 0.677779557118435 -1.05552844277256
0.911206412049650 0.182580089761267 0.301449477152651
-0.235270651765143 1.47658101234114 0.316215732985296
0.587011252316776 0.522352306368235 0.429755658580762
-1.56931069957702 -1.55486836896433 0.810317383421244
-0.416679111617958 0.971293304027885 2.37506767578699
0.968075341431739 0.431969589600897 -0.346486260913306
-0.197171484647134 -0.796043158293616 0.450933470598194
-0.882217683083735 -1.15688291424145 0.734993791504698
-0.256565787579721 -0.780706423552800 -0.250000957834781
0.351841204326684 -0.721008857853182 0.880359857612704
-1.03152826041760 1.87285463224775 -1.61286435996613
-6.662627432412332E-002 -0.406579041979548 -0.172076672675013
0.209764471497186 -0.303433746814545 -7.229249523159550E-002
-0.419750137435519 -0.893491587618347 1.27793716503959
0.978131667802704 -0.628016414538943 0.308607960125359
7.659806781884579E-002 -0.691416800038049 1.01622212977333
0.545979456545078 -0.116300376702775 -0.104362083988966
0.863144730696189 -0.954695787610030 -0.903818605648152
0.409198637656842 0.176928419535878 -0.429441948743237
2.052738936249148E-002 1.44023570512275 -0.746937274573785
0.258771283016446 -0.372275945459644 0.373622344447202
-0.289461637444963 -0.128669343551349 -0.661829300065108
-0.106969071777913 1.12401095951371 1.71016899997363
1.78784409474742 -1.08517114334120 0.677575135548697
0.193946258906282 -0.309135813961978 -0.430947559592693
0.518394026411736 -1.430686141901404E-002 0.967876891903991
0.548307236506341 -1.18145550566864 -0.418040660926060
-0.677347613775649 -1.52012377442291 -0.414940690083841
-1.17482482370991 0.293023293385369 -0.200439959171632
-0.155281878653742 -0.811215860405462 3.963204945727378E-002
-0.172987942700009 0.737804004565942 0.860799635531240
-1.01610704183095 -0.955982539630538 -2.43060507440538
-0.724836916546825 1.92370115662347 0.890062729443401
1.40204855451482 -0.924610727079977 -1.12339228484462
1.26827677923817 1.55713022811303 -0.584912102077096
-0.713310070992007 -0.736636548430109 -1.82991152748000
0.124455323345285 -0.453850601211515 -0.845974542097793
-0.244809389755395 -0.616755154805447 0.693522410191949
-8.600931706312004E-002 1.55056977908047 0.420169150706609
-1.39245798458703 2.27128584544138 1.05528051087144
0.811837395336105 0.547496819134577 2.04772685057028
-0.774505327734466 1.32486978028148 -0.226406743983459
-9.689119092347664E-002 -0.614258942227388 -0.830075035994158
-0.562287467148278 -0.126711390976220 -1.03960126293241
2.81976620436932 0.392950896559985 1.61787948987407
0.389189996827903 0.780903933899668 -0.442907762753694
-1.26911475224122 -0.726333309109489 -1.23197993561126
-0.121606780776541 0.597923339576523 0.379782384237324
0.427247307639774 -1.55203106562952 0.759625690661093
0.679376653890555 -0.586925129842689 0.134322714614615
0.163602203524340 -0.705560762907400 0.924178561762518
0.339683554119014 -0.254823248791229 1.32960335101655
1.65101122871085 -0.180781052641232 -1.27595571446380
0.373004462010843 -0.873682859821957 0.182368864154070
-0.216294145390322 -0.860292950598563 -1.55860017210298
-1.21168738101283 0.735908066471104 0.139130274166351
9.366544098226479E-002 -1.14018485843002 0.872154364155327
-1.69993975378308 1.16820502561434 -0.870280226363665
0.837677343631231 0.919993182700039 0.224741538211179
-1.67097914283140 -1.53846701601250 -1.19323724834621
-0.994386176402344 1.43200339176192 -0.205800735225713
0.600911856156664 -0.109366848717191 0.578295288003247
0.559153583629473 0.671845038070456 0.161195474542664
0.132228438856409 0.508170178165473 7.641592361097693E-002
0.356379368577307 0.384296913867391 -0.579633763393465
0.126408293579940 -0.633564313369294 0.918640243423791
0.332622977053647 -0.894368981120789 -0.281843890378688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.582121405985833 8.35141539135954 23.6041494736868
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-29.3915547356378 -1.88734432475231 -1.35002834114680
**************************************************
Configuration num. 438
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.214498958517492
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98876403342154 0.405560253099325 7.682124478591823E-002
0.817427487129858 8.87807607749895 4.246884142412177E-002
6.283444191620935E-002 6.810248843753094E-002 10.6323224364945
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77068409919388 3.72523709429345 0.254577533275283
1.50667572871517 1.57328685972424 1.58359764405512
3.72427651842180 3.53735866110396 2.90425049305350
1.56825408618707 1.57269169699105 4.18732893259862
3.90496168291295 3.75865094377027 5.53299505314686
1.55934096800656 1.64847166196182 6.84006834359122
3.72166684284424 3.73681737219993 8.16088887804148
1.51471502093325 1.72191149876444 9.50467049599492
4.56663405164454 8.56802557354809 0.215346705902582
1.77125760762279 5.77778974834413 1.57437716879982
3.95941286895194 8.07086822048864 2.90700213412210
1.92217609063759 5.97942749648894 4.20090239246180
4.61138395835201 8.53561136807087 5.64345096242480
1.76289712427518 6.06405291963032 6.72871249226339
3.94276068830426 7.87261502931450 8.22299708713408
1.88370220136139 5.90904783863380 9.67327661305601
8.61282036585789 4.20617067923226 0.269852039185316
5.87990473909958 1.63990533961902 1.53171790333939
7.96461747702396 3.70582782615917 2.91070084996265
6.02445248785884 1.68738240858997 4.26320604152065
8.74428882664989 4.42732796266502 5.43615105552697
5.97696098778593 1.67946795486299 6.79155280652535
7.98760273603014 3.89765472546593 8.11162222123497
6.11052962608030 1.95232140708440 9.55297161773235
9.26744205268480 8.74645368057534 0.212828425841045
5.90204971941199 5.86266249728991 1.28805249384589
8.90809471693064 8.48617190190675 3.02339893715985
6.63076535793411 6.49589155051857 4.04799487908970
9.27104149121764 8.88228484449151 5.65266848538618
6.10024460548488 5.95146836655918 6.57703402967937
8.85540939878018 8.47429040247273 8.20085055725781
6.64985018516283 6.42496249323708 9.36071666344523
0.832600265946752 0.638761860383869 5.63206406519449
2.92967435265910 4.44239641739617 1.55512179066047
4.44436285938460 2.72070711748758 1.51880157720165
2.31818673647762 2.19768472310902 0.188743263253328
0.896350712572255 0.686317247632396 2.93359409859147
2.99636948492053 4.45236569122281 4.18950902044061
4.54006711716500 2.62923343244161 4.26078677685134
2.31744014649239 2.49573119268145 2.86328459590462
0.708057249678809 0.607931711390010 0.189468458238481
2.81982357676513 4.40871527700937 6.72274865727227
4.61604016654949 2.81003590722850 6.83458128687081
2.38591014481835 2.33565362373435 5.53151768777274
0.734319179587544 1.21755394083832 8.13855248500266
2.93862544608610 4.51502053157242 9.57337500656188
4.65852927208509 2.98669412535458 9.60342844588224
2.51924461350123 2.47208534354139 8.21851579925165
0.884918612249904 5.19024822763678 5.34910579195803
2.88154678942553 0.307589427560355 1.62579089795080
4.92617336814738 7.43856410106097 1.48486953598448
2.60428752629326 6.57923672789785 0.278814845228403
0.985387700771296 5.37856201842306 2.90725956868035
2.83405783056376 0.262772782740077 4.21151089450947
5.15289476994308 7.55055323580723 4.18239465055749
2.93042418462463 6.76280205158843 3.01347921474849
0.845737593417640 4.95488000031864 0.273581433233107
2.83783406794288 0.170536050640655 6.85242600860785
4.90252066944859 7.27358966508275 6.80592426676276
2.72038627340605 6.69911510264255 5.60418680825013
1.00859235510982 5.19552084108498 8.07573344873167
3.55442397911843 8.98049407512083 9.48427993917725
5.22235607792438 7.47874388507646 9.44568601137471
2.68691311540010 6.73420064877064 8.19255292277890
5.15735154149137 0.575192676152363 5.66301246907673
7.42022381944904 4.67409094269756 1.48322789211153
9.14317682322998 3.23392985262025 1.70585487282605
6.79946372620610 2.47278121258373 0.342502196527719
5.34081652451118 0.753139112660537 2.87286859304944
7.66633023037171 4.93139535372677 4.14750813086413
9.10388510393586 3.18599979853076 4.20683637718969
6.76308476090098 2.57647944054660 2.87159042415757
5.03716706862689 0.870508705734001 10.6725376052848
7.53830957790094 4.87758786550141 6.65414473884859
9.29039803752042 3.48759645465754 6.82137960924438
6.73125582385517 2.54410374064635 5.52469454736696
5.44944933455478 0.880455519807993 8.26748232184556
7.73587781727016 4.98602925707145 9.59309920125994
9.19075284749883 3.35094152277106 9.63647626691592
6.77025702416762 2.75304232279160 8.14610257250624
5.21185324600311 4.87200542704735 5.45682507157092
7.77427962471476 8.96315253920832 1.13706350538814
0.812378073297132 7.41706424814431 1.51078103908517
6.89865357012354 6.72426994708169 0.263591366842858
5.82047176142786 5.69316804932536 2.88603999794054
7.42750443944194 0.558622831620150 4.44586655349757
0.740404714652741 7.37799705503428 4.33625225012421
7.53896235532664 7.57127608093371 3.10136643062709
4.94473891431102 5.03456938026151 0.381916021692415
7.43212284178218 0.531804436848954 6.85297338834891
9.41160438850618 7.53016040008593 6.78892617789297
7.02531000668001 6.89405107325802 5.56745461878748
5.97180480036149 5.42208329686468 8.19739486986692
7.61683900224022 0.645946708321061 9.52614827096698
9.56600161816432 7.49043416009916 9.79287236064974
7.46685459973920 7.51136460448360 8.30557298211446
7.10295655755088 8.19201937696111 1.15965414594336
1.27476917003737 4.32308812191362 8.02835871492220
7.90957955100481 0.965053790332738 2.44554491292327
1.22038540130307 8.39590926882015 8.22674899270041
4.89219394813782 4.32251592194090 3.01521571225217
4.30592962787931 5.02114216288097 8.04533305212943
6.61121477002855 8.66985524132728 3.03250794532488
6.62287947423312 8.78559768245252 8.39975434318452
==================================================
Total energy (eV)
--------------------------------------------------
-740.420170726913
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.29094762513361 1.34516020354570 -9.881621233249666E-002
6.650859725456865E-002 -0.780949141115508 0.830984045061240
-6.538185727112933E-002 0.995026019388057 0.334623507903877
0.480327969939962 0.157178191914490 0.171997284278229
0.335709634581739 0.998146216546490 -0.626297016388467
1.31547741359230 1.15921981089377 0.537079142618789
3.282000872171040E-002 -0.301318353349840 -0.544236004457293
-9.793301334404625E-002 -0.836038631668396 -1.63859846948482
-0.228182686872300 -1.03476901159462 -0.948068975107124
1.58873045344879 1.69604456447274 -1.74806901438474
0.937442465049306 -2.02890224297238 1.19124582618250
1.24353343732932 -0.169146135672884 -0.111289500574568
0.146786185231833 -1.69880043621680 -2.74067916410569
0.800973967455461 -2.08113553545046 1.42169250901518
0.750902374348256 -0.170894650753677 -0.340987946279034
-0.630618194548738 0.692184389284641 -1.43175251952340
-1.51833120374099 1.50959300166040 1.90758663873510
0.281021094545196 1.52416145545301 -2.61324682433730
1.10755086388673 1.95179502137583 -0.581778070172149
0.121782139374493 0.987941873480147 1.07491026097809
-1.46920574717471 -1.04808716887500 0.169452115526883
0.381763533793549 0.848544584362884 -0.249371513025049
0.724172202970954 1.53728675983962 -0.432999269356742
-0.512031650948017 -1.53465050632067 0.855073617785689
-0.119473238669702 -1.41434362486774 -0.217992426936515
1.03738514662974 0.276379925417657 1.44532126842980
1.75297560264231 0.918765745870648 -9.988857291725624E-002
-0.552581838926903 -0.348916057527956 -1.34657378591548
0.249683439383029 -1.03632742967660 0.561260694641912
-1.57261491356363 -2.71441533794206 0.127810727186454
0.354266957857193 -1.30604487120650 1.74746300803911
0.211241283398238 -8.865254768009896E-002 -2.65404611671810
-2.15508300345012 5.077321825708080E-002 -1.11715104139611
-0.888290556161054 -1.515061481626914E-002 0.356558378419697
1.18372568326876 -1.71948143703500 -0.329083013777803
0.439687986785581 1.66797812494124 0.730101296033188
-0.227915810572112 0.187694533760291 -0.440654879868775
-0.575769220259723 0.614013054769061 1.03439249514647
-0.266723546543521 -0.591916148002168 0.372439494725077
0.158423394325609 -1.03549556317383 0.381931663807186
-0.894285010055198 0.799904092071366 0.502912865427746
-0.157099857863765 0.417471070855973 -0.169270496959839
-0.441764689872023 -0.116849006462391 0.926814683221985
-0.585007692782988 -0.315171133181184 -0.793115765355848
-0.690128755448552 -0.521029010336201 0.826972380159545
-1.21555795339103 -0.115872084008639 0.978119859359933
0.550638152487103 2.609972864161015E-002 -1.34479265058221
0.392464410830620 0.221518286345927 0.154594010509378
0.158129179992591 -0.246094092954819 1.04715653009941
-1.05523390758142 1.07377849404298 -1.52025498829046
0.757185704836875 -0.211575678853002 -0.290521771585610
0.743779454818709 -0.412473011280398 0.472814624741711
-0.410473272056643 -0.667792632828641 0.778792759192614
0.137970656736319 0.176588778805374 0.700151970889571
-0.250737066082460 0.414945897239654 0.139875349384046
-0.403966867993397 0.457321854357256 -0.887317485736061
-0.248443587783864 -1.723863098912616E-002 0.581411343306424
-1.18375188161248 1.11829367250405 2.21851485375666
1.01292467216387 -0.578628276138949 0.763054636615007
2.117386950775231E-002 0.124382853720784 -1.89398756184393
-1.55794184216513 3.36481860563474 1.57391901872585
-0.118888986372612 0.587068642969843 0.953632585926945
-1.95771645953947 0.489304164005371 -0.437786771432506
0.743955291492497 0.485444021082442 0.491374322387067
1.04852053640166 1.54020045918670 -0.387448243250456
1.16415636583504 -0.421225590781335 0.233454802350996
0.311203667980148 -0.645365280241580 -1.37797076436681
-1.24695838659482 -0.527730514634066 -0.928339827267907
6.799749145153321E-002 -0.709563101514913 0.917397430444675
0.377378900005662 -0.271190426008472 -0.632593731740012
-2.685610922339420E-002 0.344065551053541 1.05256092258355
-0.987587458764032 -0.609061482811396 0.584273591816173
0.546628338935818 -2.946939492645705E-002 1.50460269005714
1.69482522390184 -1.28625236296742 1.06948617054743
-0.973506845846393 -0.515725966159228 0.862446649826045
-0.924415138436008 -0.787209493955832 0.595816205414474
-0.411438371560680 0.370642428723561 -0.355426930800791
-7.519932154057826E-002 -0.755008068689941 -1.90895092928389
0.370872860935906 -1.05990310291390 -0.998530702570626
1.32449298969097 0.358208588257775 0.718094506437458
0.864867896966582 2.27050863602780 2.01734827330311
-2.21482672835644 -0.530602164437392 -0.151555712780307
-1.26122775934324 0.151471117614375 1.95603989256640
0.338566486431233 0.494181555297372 1.69556673517123
0.718490264476859 1.29972992486882 -0.279899029473739
-1.10658246949685 0.543281992408038 -0.654159051099385
0.528010540740298 0.861086676831454 -1.95222590363407
-1.44989744559503 -1.20165429367501 -7.162377043724828E-002
-0.494500047761111 -1.60590295992264 -1.45296998717012
-0.822685550108820 1.79447581458927 0.537288343193983
0.836181882764690 8.827046032617056E-002 -1.05502165491833
-0.221107181145064 -5.817418039895254E-002 0.435502072276661
1.30031372668853 2.20227461864890 -0.435895368315697
-1.23661528962654 1.07300418345415 -0.951040520072815
-0.437409802940557 0.241667701866129 3.916574027775059E-002
-1.08875255184725 -0.627529114974324 1.05990273364416
1.41101219961567 0.263537789055289 -1.14903299382103
1.22583622981055 -3.76809899287707 -0.413554469918527
0.905319479500183 -0.699411101761618 0.414182271668195
0.259144859427401 -0.288567008869150 -0.368219712940934
-0.317557481387448 -0.162313432127833 -0.487018559079324
0.414649824074567 -0.619271323848354 0.119855422370071
0.185671048728056 -0.274559163844118 -0.286982180518014
-5.042447271867814E-002 -0.160268018214391 -0.179935900623696
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.7291669461885 22.0450768074178 28.3068185132814
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.49769418450527 -2.03698042100935 -18.2016995119627
**************************************************
Configuration num. 439
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.214498958517492
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96424286660902 0.393216129682958 7.172117229218777E-002
0.818453654259690 8.89095288546277 1.256262535006648E-002
6.287216972795900E-002 6.814337935316858E-002 10.6387064234786
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86345372897847 3.77184955051183 0.154443515024081
1.58510907171181 1.60149130761822 1.60639768104411
3.69355473208145 3.60823707952249 2.95051227411166
1.57047099037674 1.52705300393545 4.24074504588589
3.92948049331130 3.86397325233179 5.57266216621619
1.60320471905250 1.75788298005100 6.90143133232535
3.78512879647247 3.70006455416076 8.17975607051212
1.50626542578769 1.61989967425500 9.50442724605466
4.55747082074005 8.48974168982710 0.199294223122352
1.85120390548731 5.83239211471968 1.51150726433010
3.98061413411098 7.95447132564721 2.89173543295385
1.86057535935300 5.93203798064442 4.14861967693523
4.59745442532067 8.47006264937491 5.58532511727979
1.84257675137125 5.92010007251324 6.66158420490930
3.90214552223072 7.90362771445118 8.22407692397221
1.82413156322354 5.98099456033661 9.66103023642007
8.55365107167977 4.17302145399323 0.211954162621257
5.78945567875386 1.70756589715315 1.39054784633397
8.05249261331383 3.69455576383392 2.83487720297917
5.91782780762363 1.67847739360549 4.27842702897534
8.60187208063760 4.36110971243275 5.41946535885413
5.99905516672144 1.69218101585054 6.87900017853383
8.10819379906192 3.81057396206450 8.13729058075953
6.17938771905246 1.77924140855399 9.58592249105365
9.29798433246743 8.70443106807381 0.204830947522008
6.03523660318464 5.84773077902781 1.21691739101007
8.89822146110833 8.54840950911624 2.89883942780393
6.54836757654503 6.53043993210399 3.99705734775081
9.13946559695815 8.87431126312993 5.60388586209197
6.11484761207662 5.87352619337126 6.53151830176015
8.77047123495389 8.44131023311582 8.19453936679705
6.65932221803376 6.47494247301737 9.26527751615286
0.705890084522239 0.734399273341496 5.53418442097327
2.81930215789301 4.32435473203186 1.50502344838304
4.49508702579995 2.76493322168630 1.41996155366372
2.26791030155585 2.32064702366693 0.158280088917665
0.885283066705168 0.704210588135650 2.93754262308950
3.08485355234362 4.64901948011264 4.28877269486416
4.44770137971274 2.64864328263426 4.30647519604973
2.35753512154724 2.44089496473425 2.89687608647057
0.650673106618256 0.613334186738793 0.157284476138164
2.90842789805694 4.46834770895451 6.73161125343560
4.58374211822556 2.87806099814090 6.92770218409252
2.43563800189367 2.27942619184256 5.54832170860390
0.813711310570197 1.11878136647008 8.16972384616549
2.86617030492762 4.57157164383340 9.57035233452126
4.74516798878602 2.95013844403648 9.55646918629185
2.51367171114865 2.52001038843726 8.21750039552531
0.792620298603182 5.19452044674534 5.45142863540454
2.80771633085546 0.206688349153606 1.52865204660111
4.93098037016193 7.37723179045558 1.44924990100467
2.71916671091617 6.54946670636849 0.213101022777267
1.01006811750826 5.33565515746255 2.87924125610052
2.89215702570598 0.157920616559702 4.22533260672303
5.10573093273446 7.43969484223209 4.21982429820752
2.87665594171549 6.69653981743733 2.88070895226582
0.785219620646195 5.00154848001821 0.306240121881445
2.85140411862293 0.269674585637275 6.91111453268333
4.91909632273879 7.33184621911539 6.81931982544330
2.69363744370783 6.67384419170049 5.46122010431462
0.901864658596256 5.30482584642917 8.09664385819924
2.73435549840013 0.277228485415693 9.60797117719055
4.98560077443958 7.50180567036936 9.48119726907486
2.76931091928833 6.70511865066865 8.18473236964415
5.05047026106919 0.670159118120353 5.68335352879044
7.40306049968333 4.66047935956686 1.45366476756445
9.11556131836652 3.18842401939814 1.64395654959759
6.73274466416566 2.53653593069394 0.268973297616024
5.23811254341954 0.778464868210989 2.79619971353230
7.75623741989294 4.94542300751305 4.01540978455213
9.14854343687513 3.22944129180478 4.30732411805639
6.74193144321296 2.62476939794698 2.84500038744138
5.02017679134846 0.754558723913550 7.119713286110679E-002
7.54111147143406 4.80894628590106 6.71614967785422
9.25313068985283 3.43932861136817 6.93696830636146
6.63147498009859 2.57933903058509 5.60664298419783
5.33952648642581 0.833621399927122 8.25204182359641
7.69016179462952 5.00129471486195 9.45465599941515
9.20590931084102 3.32995317677668 9.60704986163189
6.87273862716145 2.69961884448024 8.25461636350417
5.15278911667021 5.00127995246559 5.43285600320696
7.73324517878568 9.00173391819701 1.06973797084861
0.902912929576225 7.43207455996149 1.57814073997057
6.91650649005110 6.75321992115826 0.172192457709199
5.79458956876110 5.71591259465628 2.81486338946410
7.27675147549516 0.527108029024953 4.48155717862360
0.802791034782004 7.55526227868134 4.13268510663912
7.48605766762343 7.55847190517187 2.97327514220224
5.07058624654446 4.97684672994545 0.263559529673494
7.49617883168846 0.594112287757639 6.88582311397067
9.50085567597200 7.61210603780383 6.61166120010688
6.96822132312394 6.75034429845413 5.49115025543471
5.90826804586900 5.62835325724373 8.15735084279311
7.53609125108456 0.660544268894834 9.52011794300342
9.51035814505763 7.48105091969755 9.82400447762453
7.44431045801417 7.59570765923748 8.27359864775328
7.14883194494615 8.30987148415309 0.661527826176430
1.21528560357792 4.37526412912071 8.20639374739237
7.95763516926149 0.974636116021150 2.30618515542696
1.27971694525421 8.30744963130297 8.28597173433297
4.85780801798500 4.34223342847854 2.82674095850915
4.42732571173115 4.89540557221396 8.18246379653348
6.78018871144186 8.68004894826397 2.81580312691414
6.63897361735422 8.76952261383093 8.34688580759293
==================================================
Total energy (eV)
--------------------------------------------------
-740.958499002478
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.478456058199215 0.808981259522608 1.35401901008342
-5.980198077392657E-002 -1.00135976997560 -0.361859520397989
-0.730014623708633 -0.109857884065515 -1.13587471750798
4.990986732356459E-002 -0.261408156689674 8.270421650955956E-002
0.956125386429169 -1.08406499869511 -1.31662112452664
0.708703962316145 -1.22213987349869 -0.530177713459258
-1.08795914420372 -0.943132819395168 1.09625537150745
2.54681908708219 0.812664966161386 1.56684022839897
-1.01939513216862 0.682001729651122 -0.443481132253519
0.694328297998088 -0.307369856271782 1.13336054334179
0.335080810254509 -0.400735798409814 -0.473483124631202
0.853498840006069 1.41659991424177 0.441088058990378
-0.294421460862121 0.282947561178374 0.464331024986242
-2.217638922360638E-002 0.932076069125834 0.964746946713080
0.506797816095307 1.94305383978935 -1.19492474662862
1.19687401341632 -1.33746730091141 -1.32574590797467
-0.523853750466654 2.29700568761573 1.83041928673714
0.207565225289221 0.600183083140986 1.85427032697866
-0.998175969010382 1.19284620823888 1.28390865707968
0.324432823810524 1.05705484264465 0.449896724309191
0.411883511331249 0.444246065670656 0.566038662325575
-0.764425547611695 1.10969050630927 -1.10778576226198
-0.775439085263658 1.20342812383322 0.588579898044960
-1.43811747427635 0.807429894735597 -0.868007292215055
-0.808778531611169 0.403298812036607 1.07371929775855
-1.33427007862314 -1.15367757944283 1.83475606830398
1.08187386695650 -0.221547143646716 1.32303842102010
0.299247462711875 -1.17428264417002 -3.41663405556966
3.60967334718884 -0.335989532161334 -1.53875209841244
-2.47953752865936 -1.57371727215751 1.01826382688917
5.78683918304133 1.54744936111028 -0.380303405646995
-0.269924298761682 -0.673810930805628 -0.466300869329900
-0.614384373753026 -0.137799077154263 0.872495901774234
0.910012798179202 1.43737737936518 0.158310508636134
-0.394181089889422 -1.08270431143821 0.423055595828316
-0.423771086989527 -0.437095653951736 1.13368275086944
0.497879070709276 1.02395622557628 -0.758054817116199
-1.16449383472061 -2.19699697355832 -1.43168375948548
0.415371363901266 0.806220383705851 -0.161637791711143
0.653493353785924 -1.927406983302359E-002 0.887769417324951
-0.746676780943516 0.754400020023722 0.721049536571031
-1.92934466438348 1.18192956571764 0.922547043076196
1.10495761693908 -0.764580884805972 -0.884376250275803
-0.849941686375870 0.915158273405327 -0.643633603063645
-1.62860399653494 -0.917303083391606 -1.04707179783338
0.155146927303242 -1.20443995776982 0.172696217441517
-1.19477166000193 0.236579111349175 -0.981554503224222
-0.175549148020365 0.257570627420629 0.171495945783866
0.510599209924437 -1.01756088517710 -0.837619141695780
-0.556244536444648 0.812789149476391 0.793586872196323
1.03045800730683 5.630273796253556E-002 -0.166494495070684
-0.965959338411115 0.257209460849901 0.575000588631590
-0.491036142857655 -0.805440807369672 -0.523570020791127
-1.62549299944615 1.13148666000761 -0.366496191004244
5.994140085808489E-002 0.498360786106205 -0.687144860296927
0.740703127942768 0.809116788138125 -0.398584990946703
-0.307791907674450 0.164631560442465 -0.541020924572330
-0.847807437020347 -0.907654126207072 1.05524592008736
0.649297001989234 -0.610843488368087 0.147777157758318
-0.156920018539320 0.163300971400518 0.220701497757203
0.997440229606472 -0.473880331108725 0.586478088496274
-0.153750233122163 -1.20140435890317 -1.94629196527138
1.92600016449511 -0.596521606135428 -0.214080949342210
-0.986213591140787 0.154183723488714 6.288922973342531E-002
1.57191186301226 0.490445345699292 -0.718658075525728
1.39985176279434 9.982519735104976E-002 -0.837671116304413
0.663448427080153 -0.431911315567468 -1.02274297110006
0.236601419936680 -0.870908153665281 -0.344630678627877
1.95578916386824 -0.924838335232573 0.638926278179070
-0.896494256470541 -3.466766352230739E-002 0.488901931892947
-0.135673851894301 -0.906145504347711 -1.16355585921915
-0.308828048423789 -0.825433373200774 1.09104654395976
-0.608803090618728 -0.561720808403418 0.400626482758913
0.106481830322244 -0.659366269732571 0.303477578512588
0.233698389281225 -0.331126158020648 -0.775875420493095
-0.234347223638620 -0.735832653405237 -0.846833278346774
1.31492083909410 9.328974298177464E-002 0.240621994617832
1.08593522284013 -1.28407527131831 -0.303299861205809
-0.748994703083583 -0.329576754718226 -1.29425847240850
4.664286447926187E-002 -0.226943450172247 -0.742585226516587
1.72126835304430 0.761525222134073 2.13136397937007
1.06226511496987 -1.16336470779381 -0.553661029992308
-1.77448402404444 0.676325201057696 -1.23704363355792
0.628377062070999 1.12448727609646 0.355921984344853
0.964031517868791 0.788275304070729 -0.140470538323257
-1.76270657876075 0.877106399686800 -2.08756800067619
2.688920335568085E-002 -0.976125013168379 0.624763795220639
-0.689343177049273 0.387699337404013 0.316581941871079
-1.519164483648319E-002 0.254361210518269 -0.177849703073810
-2.45034082340907 1.46477642824727 1.61349374095870
-0.164958158371097 -0.670997881155696 1.82585873143378
1.76267128181341 1.57461274124146 1.61306137062998
0.654235472528727 0.596269397048895 -1.68881270025510
3.496111154921856E-002 -0.646365412640047 -0.660885240699605
-0.934104328608108 0.529022581596644 0.337576611693447
-2.86372092232018 -2.20077301162021 0.937238186763476
-2.089589683593304E-002 -0.280381692796037 -5.862819999532174E-002
0.179372278861090 -0.121018256080143 -0.214541875463995
0.316420232069401 -0.110350445794902 0.822770483067421
-1.61629674831478 -0.475057562952001 -0.526492327233102
8.288621854783121E-003 4.809696554530118E-002 0.216186882783030
0.489969437881558 0.490991507306714 5.172604246099272E-003
-1.20493847338418 -0.102335541493060 0.247649783841818
-0.958743625600346 0.574575763455608 -0.561655173089971
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.7485439024824 21.7343265995063 42.5066563072359
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0644151859518 5.41369180922233 -9.67354553127320
**************************************************
Configuration num. 440
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.214498958517492
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98607821149598 0.377108008273543 5.923046525528516E-002
0.821956939284229 8.93093022853834 -2.061584444278854E-002
6.306971621146100E-002 6.835748815557528E-002 10.6721335988419
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95155680758858 3.86639930167327 0.192296165319815
1.55358609156143 1.51898046222989 1.59666742587309
3.64524933920647 3.58603046949900 2.88511605095616
1.52289461824202 1.54316454959868 4.19544734623443
3.97941304035790 3.86372296294411 5.50708370050165
1.62579351444510 1.66214936125133 6.86535669203047
3.83981593389899 3.70046496683251 8.24196150264015
1.64581584345452 1.66099683099649 9.48734794426638
4.49130841327473 8.53265489015689 0.149393465518670
1.88472008167479 5.86605142332277 1.52525346621853
3.99172169478733 7.98434065685138 2.80421685504494
1.81767798023079 5.88180343016274 4.18372269058757
4.58541670267946 8.52188777183673 5.53304562456426
1.92297350390318 6.05329287062625 6.78165957222528
3.97944919299641 8.02283309087051 8.12419224748743
1.85399476807578 5.99294793750247 9.65062803888987
8.61693575486928 4.28609999089908 0.156732367970813
5.94733719993614 1.77631730661687 1.45987179036089
8.14527255455724 3.72991417640181 2.87734615656769
5.98822114213689 1.78169063385692 4.24052651463390
8.64569024716475 4.23858847090074 5.49484086124948
6.05684203980484 1.74249305822304 6.83687835999218
8.05631222178453 3.87189053781429 8.09114520498917
6.11423554382280 1.73125158928509 9.48494255961300
9.26708850882605 8.78456307423635 0.130539828150226
6.09447025333171 5.84681508826517 1.21039889832659
8.96103524226509 8.45302067762185 2.89390611956258
6.67378984694372 6.56383460482822 3.89620830073297
9.21886158087356 8.94283148530192 5.53670634479383
6.17891326030630 5.85191956582405 6.48767579710881
8.83246426815137 8.32522628259259 8.17098466438337
6.59816463027330 6.41996674257365 9.30338687375323
0.636397916874908 0.777642822303717 5.66589095888355
2.94266114943229 4.47058546102800 1.52827903802217
4.44129838153075 2.69105765431800 1.47186736303289
2.34885257080934 2.26665170816596 0.222727665525933
0.928485496859030 0.712099983511621 2.87082459438211
2.98038992767827 4.51984474478531 4.22516511217502
4.51126378256371 2.71475075500193 4.31788847210002
2.46597852490427 2.31332601567049 2.95215579609526
0.506636960765755 0.826557183587600 0.295622760706470
2.81851323818998 4.41246974139708 6.73106830379317
4.70946191383119 2.87769367165101 6.90758980772841
2.24207868347969 2.32646658180346 5.45009525631821
0.838928228879372 1.14800142245558 8.12422842301818
3.03779480229195 4.60853600075718 9.65136777170511
4.72493562151520 2.95795559256135 9.50626175724175
2.57778660568186 2.54880725876063 8.21820004539408
0.926011039397710 5.12404308843135 5.43089091499243
2.72666706113642 0.167257417987002 1.57561495999522
5.07671842233770 7.46846545763249 1.41597632876782
2.64305567480387 6.74593014737494 0.225097717448633
1.01795007603559 5.29776897853551 2.82684013727435
2.76134081347182 0.165058542260944 4.19367220860624
5.03763687451298 7.46627062788353 4.07023916878718
2.80926272728788 6.78472848794797 2.89569200693465
0.826093993577033 5.07595208488291 0.178159635970158
3.57553778909740 9.08222040420237 6.85958281766393
4.96309820041091 7.38316396439413 6.78581673323334
2.66815055096020 6.73308578342966 5.47623771130090
1.08411656280344 5.25529893067664 8.20880214781007
3.47220642500222 9.05752372118808 9.37563848162875
5.06342322640131 7.53682878603689 9.45364582705980
2.71782482341082 6.85551328847313 8.20588899818692
5.13633049695824 0.778681890236525 5.52295942050496
7.56574892360171 4.78035222632027 1.44170034025518
9.22074565934590 3.24397203441024 1.57937323296050
6.71680393512329 2.46234519102667 0.116668457038747
5.42642720511744 0.829250046533970 2.77231913314949
7.66238709404031 4.88635719271452 4.03414725034701
9.10455319188915 3.11151079591686 4.22921798385241
6.84345725202648 2.56023313384038 2.82511686821493
4.96947819851614 0.724535553318271 7.559913439725321E-002
7.53402209431076 4.76654922598665 6.73354886476662
0.322352633038202 3.05765351648967 6.81564279531502
6.70708665897498 2.58398199656311 5.49074475576957
5.40483998207247 0.768951043959867 8.22684584230202
7.72336070150453 5.00502008215893 9.36423310386334
9.25637539198902 3.39639903698877 9.49437290855151
6.83251791287116 2.72992452471837 8.10258805629937
5.26669965870981 4.95279340594016 5.49409204647804
7.83213795867645 8.95525891801141 0.923352992141003
0.863078738196968 7.43480910496508 1.56126757250365
7.03436348422678 6.72216146263064 0.131092656141772
5.80677553532916 5.72937585215180 2.81092448372100
7.28704879569780 0.387121412077018 4.40840664935002
0.927605767756474 7.56170607185036 4.18878087426831
7.54696921189976 7.54873780493571 2.87903822017109
5.19327941070991 4.98120963597734 0.168662061310683
7.42647777992432 0.534973287612104 6.86955740908877
9.48518298091906 7.58177551088290 6.70689938581242
7.09853998244728 6.80609561510088 5.39792549588492
5.86077305050813 5.72764434073790 8.10949762992769
7.50566290007632 0.624412368162093 9.47019288453017
9.42894435961333 7.50695153949670 9.82563893386864
7.49374418116287 7.43652423732288 8.26657683540682
7.21167620060574 8.39670742904334 0.538789092112787
1.42029078447732 4.37060631877047 8.08336683627264
8.15559443661468 0.874040838430588 2.54742629722684
1.24275300770984 8.33716513345320 8.22240382559838
4.82527556121162 4.34744278989360 2.85899715074753
4.36865603088751 4.93963237313988 7.92531201714946
6.60178704057644 8.76334055430723 2.81792369010468
6.57170290799749 8.78768925351453 8.18665378312068
==================================================
Total energy (eV)
--------------------------------------------------
-740.769221050363
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.342780443688477 -1.34655482125011 0.733783706062983
0.102222639437258 1.08657550145449 -1.09859700317288
0.616434753101735 -0.236452702487837 0.497324702310578
0.236877926881343 -1.43376478769461 -9.818830304928255E-002
-0.470797481588929 0.163395839485600 1.10129731836258
0.247841882254285 0.829642763982140 -1.33647730244074
-0.406948674236788 0.145154347685978 -1.62285673414956
-0.851235590458955 0.923163833716633 0.169377461302585
0.943632854683632 -0.267213239462611 -0.814473186608780
3.818447557222544E-003 2.06431526250296 0.538752068514344
-0.853579806105818 -1.09743008758117 0.965689978641293
1.61172354563809 1.78739383901790 0.284961831685521
0.580626996702709 0.457285802443153 -2.06440549067755
-0.445691541787976 -0.662608066943279 -1.00139954290379
9.355754980585484E-002 -1.92600128023032 0.495183698329309
0.833772659489820 0.764031708151772 1.566986663215580E-002
0.507727119225305 -0.311409227112036 -6.324460182273384E-002
-1.02740622512097 0.146020955644079 -1.78354660793486
-9.949197055207459E-002 0.676337521206042 -1.33346272407401
-2.532682402601739E-002 -1.55842331645278 0.434230831304781
1.17798338944372 1.69696888471615 -1.35515563693818
-8.333189166907859E-002 -0.129248808143003 -2.01204156979336
1.67793808777311 -0.788791718890532 1.48265885020838
-0.147333276213201 4.410327276633584E-003 1.50131792786644
0.993690025438465 0.251438099300274 0.301349738937141
0.442136280945461 0.750611890743098 1.41336041634189
0.266043050363067 -7.463075500325894E-002 1.53045207663164
-0.720155010616103 -0.781159657893654 -1.91934356927828
0.620720287005538 -1.73655510864641 1.13566905557416
-0.782306958723353 1.17683148752264 0.947598340060132
1.88551485530027 2.26418319991407 0.137647984698855
1.15090728245111 1.41105920841005 -0.883051241031542
-0.287787369619476 -0.779253721676594 -1.59752719610382
0.130907633714697 0.250480160577995 -0.955263337149215
1.36865714433883 0.261190484068829 -0.822919747223752
-0.526915573362862 -0.672501778263462 -0.914782278245153
-1.03694164008116 0.389506468566297 1.47843089769883
0.341722739198165 -0.285508768257613 -0.289602023258596
0.179295655575572 0.383913128992671 -0.902297975996504
-0.231373544475061 1.55955741324775 -1.45480991035524
0.178649116634222 -1.89992344276774 -1.71863002548550
0.466558542858412 0.883624539308376 -0.553594343967994
-1.02737167125091 -0.268007952609361 -0.532182079894021
1.77399703081834 0.558999143527605 1.61385832728996
-1.24823865141799 -0.717964377933011 2.36080424994578
-0.817190383822959 -3.926917029586329E-002 1.329811676117360E-003
2.635669609115919E-002 -0.168147426403708 0.563724722338786
-0.463299911897516 -0.988611657859313 0.214024735085884
-2.62408618979978 -1.12957185090669 2.442720607625215E-002
1.02874818623655 -0.277807452355410 -1.92945800928060
-0.911500281336463 0.180953946579153 -0.192010254934878
-7.686434405185444E-002 -1.58313988905395 -0.689517281085978
-0.791610686354182 -0.591513423364091 0.448240867600018
0.486600987404210 -4.677680165764937E-002 1.14872119911258
2.01536718175887 0.853905962676109 1.54463156656718
1.31889622221275 -0.375689943390116 -1.17967492704579
0.765269725633645 -0.215082484796926 0.955016038715316
0.143103314954083 1.66127384287727 -0.661981433798057
0.737606771788503 0.361405145676025 -1.04183077885794
0.824918376354941 -0.667152792597527 0.395701882422988
-0.562130928259977 1.39386332342418 -0.349086132234947
0.109195988113423 1.64233724682307 2.75342872549488
0.406822513724008 -1.141581862945761E-002 -2.265144931534306E-002
0.679691187855597 -0.400406061708549 -0.424114363825525
-1.22535522246577 -1.87348021382323 1.01873219535559
-0.120583889744613 -0.891484382498397 -0.313244542134651
-0.527941882012697 0.410473887740943 0.577974637023143
0.142474446552970 0.429625230856054 1.75488142641569
-0.742868016638381 -1.48457728453172 1.17033730460020
1.13464118152599 -0.601881724243918 1.09687861960200
-0.275375964984012 0.693656885544466 -0.258832647471707
0.240067296347641 1.11854105224785 -0.185564664328440
-0.230700434520404 -8.907540632409734E-002 -4.270221597671778E-002
0.508101902661157 0.460141998545848 -0.831927846305695
-1.33675469059122 0.156731113011455 0.491760782859258
1.06153349129864 0.126549314868688 0.631678671619464
-1.33464621008116 2.37333718331559 -1.10246901814074
-2.938768122374230E-002 -0.828607558929668 0.705205804192606
-0.658680807567130 -0.199521288137432 0.694669256786412
0.377332404884768 -0.679612625833036 1.09026574792508
-0.555915621388081 0.519167860888267 0.346695663225956
1.36100554564456 2.98777906358865 3.33222998812022
-0.874600849383044 0.109811208888442 -1.41566824354559
-0.945174024688450 0.147778607732736 0.824524288179167
0.776800920450931 2.238185743321702E-002 -1.34883506886478
-0.609111820060610 1.54139827487415 -0.104503719627332
-1.67799683536515 -0.415030801386968 -0.562639763733165
-0.875572172210415 -1.10489483133873 0.521006853337941
0.319214932498748 0.421885942791220 0.610532178835558
-0.906209392065020 0.590566279682874 0.639719321464300
0.524813500232138 -0.644680964994276 -0.830797061266858
-0.766575619598001 -8.420633024409692E-002 2.83422207089776
0.300140872543651 -1.11365325597905 -2.06947343198477
0.281784524879667 -0.110160114989081 -1.06661720169651
1.19144972141732 5.727064964089240E-002 -0.430363754710819
-1.94868126650750 -0.552929183498744 0.457208549872589
-2.48743484470620 -2.43305865883345 -1.46450716987535
0.375475456147411 -1.71818247553789 2.987489178744858E-003
-0.994752623594915 0.207009838860031 -1.04087285827508
-0.818543793295316 0.172537930823665 0.199458507916431
-9.662342450469184E-002 -0.114362925620648 4.751540015650854E-002
0.377046355604196 -6.289099510613212E-002 0.642874856190092
0.212218844932758 0.594046821959568 -0.269325347776399
0.732832056367973 -1.66247419679713 1.624055817294497E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.90439077649787 -2.29391042128367 5.08937971004590
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.45031948113855 5.33938842469713 2.42675940530330
**************************************************
Configuration num. 441
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.214498958517492
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01606401401986 0.343760139382126 3.571164714638782E-002
0.824289703431112 8.96073711613020 -9.784541323568982E-002
6.335099146466076E-002 6.866234555693994E-002 10.7197286612668
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95849338320322 3.83037220870580 0.140176405355663
1.52897338743809 1.51552412181633 1.48410167145771
3.70273788585676 3.60827677419877 2.79015657604380
1.48717397956919 1.56212939328175 4.17014392308250
3.95873551503281 3.87154642033034 5.44369434909474
1.52364059652479 1.63331419298442 6.84759114864777
3.92147864568042 3.51845589146257 8.11422752986711
1.57040111736366 1.71815728763164 9.49300889118692
4.55833393658282 8.52114069032152 -5.880255996493510E-002
1.86541279666716 6.04587326577752 1.47893511782015
4.00950823881631 8.11071246205170 2.72716312928314
1.86349463968603 6.00084835668989 4.08193497001221
4.61461434367899 8.59121804958307 5.38639890006896
1.98597943117135 5.90464649364345 6.66295126019102
3.95893979317990 8.01357428315831 7.98549706282458
1.90381093247279 5.96063631522020 9.66985368914992
8.68111261515910 4.19977479481268 0.177127270441402
5.92651761828143 1.70044881448827 1.35810921389950
8.15551377672010 3.72406287502072 2.84655137891188
6.06938671449379 1.74105995283933 4.11910323866753
8.74652087102082 4.33063176818253 5.44905765577818
5.94989360809965 1.63205164017956 6.72599094238447
8.09212983868854 3.80264921396846 8.12752095818847
6.13005316541275 1.68266758930453 9.49003292793678
9.35077738860085 8.72184140321803 5.431242091306873E-002
6.14354120057041 5.94683157907831 1.19526787064112
8.89632926171799 8.40014208259038 2.87140145050376
6.76878495255459 6.51893682647743 3.89642144420744
9.21300136631284 8.78008534299429 5.51700005718479
6.14921515876370 5.92788708346888 6.51360876020924
8.81982693322496 8.43830147983278 8.08640230463363
6.62906833066349 6.47395095590076 9.29316616140928
0.715775768216061 0.636822602171813 5.47845745149776
2.98824728408534 4.48445390436591 1.50899644354635
4.50535566660172 2.76856696909485 1.40001727486968
2.28249277664223 2.33640315254609 0.129385849921881
0.850552932727730 0.783492411292775 2.84138038058666
3.00978277064174 4.61672285971640 4.09923635486603
4.55180511875237 2.74978742333250 4.25415474260697
2.46337644624832 2.33303455436847 2.81079884779149
0.725421565961103 0.597686239060347 9.546633497450838E-002
2.85239206608114 4.45729349153513 6.70044123468559
4.65056375623363 2.80836534759887 6.67618599495382
2.26576943360600 2.31327685092709 5.49972755381671
0.788473045365004 1.08496506534223 8.17997908715281
3.04862444476171 4.59932164392840 9.61051266982721
4.72817343698226 2.91866275939644 9.50637558480468
2.59387827726342 2.47066094275371 8.15842339493422
0.767142993405740 5.26298046103669 5.31573434434797
2.79683534518973 0.244457705594324 1.47459927486007
5.00200013992458 7.43973624715870 1.32510571476484
2.65604727693341 6.70662531527967 0.118769777730842
0.969747120305325 5.50053004806355 2.76636489966704
3.60205033832310 9.08189216734527 4.04735158377096
5.32495795120364 7.67215064792230 4.02159520342742
2.93827720920525 6.85659893591616 2.81589898497805
0.925864743119973 4.95625223109470 0.196496038551519
2.86480558963450 0.266921257815696 6.84600933322970
5.10063222035903 7.45751489678128 6.69200202764426
2.75457439502725 6.60101026848917 5.35052996324682
1.16734227584310 5.26295981467128 8.07025211887561
2.78585674942329 0.241569456892096 9.46826803245814
5.06859382345368 7.56326047882471 9.37355957507774
2.75291098076250 6.90069001762947 8.08488543337777
5.05629835301186 0.668541739912974 5.65631802465155
7.67733237969288 4.78493420029252 1.46166737869037
9.20737791983370 3.16584854886703 1.64567463827789
6.78069115937068 2.44259430971648 0.162584777215942
5.39120280606796 0.779763755676472 2.85399795133952
7.69926082525086 4.89940621059440 4.08860347549322
9.10932049225084 3.10360034042693 4.25563582122831
6.77179926650737 2.64844552527096 2.77503759107831
5.06853225884420 0.803369918524247 10.6911235145406
7.60993270094505 4.73663853933948 6.71912017556160
0.331464813059206 2.96755767952394 6.85393584070897
6.80477634314053 2.44953283551279 5.50197123954759
5.34163856103508 0.839434658406546 8.15991567498588
7.79573690144255 4.94070299693250 9.47886906172253
9.29811688646662 3.25892623536639 9.60840891126397
6.87504170236329 2.61207067827424 8.16617514222874
5.12637407053040 5.02740527838225 5.54709176153779
7.78402955019673 9.09504352448224 0.762634659328847
0.742835206085172 7.50409028775590 1.40075390015446
7.02778534969836 6.85092472599929 8.189397704760647E-002
5.87201009279177 5.70674359176719 2.82056486543997
7.29089933344884 0.365365178254027 4.37234176340857
0.759438969725657 7.52703216075740 4.16236010091971
7.68059659271855 7.33126430712543 2.81076003527203
5.26581419856960 4.99635942483946 0.170266522938389
7.24223424648152 0.336530406647452 6.76749495164427
9.59888741722351 7.56405526342918 6.56311434131403
7.11779147774831 6.77455199634891 5.47402734560894
6.01979992378923 5.57691397225989 8.09493666280842
7.53132836085767 0.532611111990172 9.43211933396023
9.58399498691912 7.46092960906116 9.72432047448471
7.40083005934156 7.54159479281680 8.26039671297231
7.18676162130986 8.39318196825253 0.464300747265030
1.41748759609573 4.29589806275240 8.07368972439142
7.88934309975787 0.683444684621183 2.43915308112885
1.16497359638181 8.43494618964637 8.15778299570781
4.98666953489244 4.27458400976213 2.90998585752570
4.50599040656062 4.79287483194403 8.01067754783303
6.55597153275854 8.83474386796910 2.74527736084441
6.47197906947499 8.81980732300467 8.09129651160573
==================================================
Total energy (eV)
--------------------------------------------------
-741.193749943293
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.323011365467645 1.03233503746451 -0.316827561164053
0.939302433689401 0.860377236673975 0.678924701186626
0.488842016081873 0.360808217824933 1.15211460582886
0.890682405753916 -0.218335410932666 -0.407133854628881
-0.508144740784727 0.221391405465064 -0.465805725952369
1.06236492965484 -7.379258272124596E-002 -0.596587492115110
-1.03413011140107 1.36890474887347 0.156212575945261
1.21801954455825 -0.779543146369592 -0.188825871651867
-0.643269443071993 1.05182729720413 0.909835370551210
0.871480487768872 -1.05516580738826 -0.128734075052328
1.25613684097891 -1.25785285879555 -0.635980763849568
0.595808735676847 -1.943095835874137E-002 0.268247273450280
1.14461223366095 -0.530156219835068 -3.836641983736570E-002
-0.870161660271795 1.99198826950059 -0.226806074732511
0.765995910816169 1.01085490380230 0.937895106342625
-0.243767843371741 -0.848441636747788 -1.93287304727613
0.101747728364513 0.689486125858915 0.252115233787775
-0.659935668997102 0.533488277666208 -0.441154316921250
-1.08157717775568 1.03927906377091 0.249427541744445
0.612740935337404 0.840343701456866 3.58974972283376
-1.08312038143529 -0.271040640818927 0.165136983418431
1.27086281442451 0.551149038984885 -1.12707331154933
-4.428062017642620E-003 -0.243048583253987 0.342118333801566
0.625575198483977 1.02646242499745 1.19797919914710
-0.943272061008471 0.195752933464718 -1.85588962374067
-0.708762288154088 -0.909998617256415 1.81301281934033
0.775079879870891 0.455541512237003 1.00944996570147
-0.811114387080844 -0.667292532806822 0.113782583691991
-3.370015263913337E-002 1.34070143169119 -1.14304237964086
-0.842502145560756 -0.614984480973302 -0.597386394973397
0.380990361225240 -0.960976394554232 -0.639963162089656
0.408283358177483 -0.212956003584371 -1.27342361483815
-1.58296204841468 -0.187614910972566 1.67962501958742
-0.151836567961561 1.29924415717369 -1.36147910382750
1.28893009252566 -1.87205111117689 -0.721372270756104
-0.238585776256059 -0.481314095197811 0.314819982353540
-0.873514569967134 -0.856958537962860 -8.907431991352005E-002
-7.084739987918075E-002 -1.81771534447200 0.246630386527252
0.223879497670309 -1.05127996377159 -0.388963789054849
-0.178828726460285 1.04413240399403 0.714804572938288
-1.62189289618719 0.200441292192751 0.800692092367066
0.788753086132884 -0.525699874220137 -1.30729409207217
-0.539788419680190 0.164176104027788 2.22270534932313
0.628050483562577 0.344408993880602 -1.04973101825898
0.248749482802341 0.535682048241191 0.149300299310307
-0.166675083299006 4.078761767080628E-002 0.115669755701618
0.410027378037278 -0.416348411973904 0.357957072245830
-0.916761398841310 -8.013638602598713E-002 0.451371738391838
1.20231708355103 -1.37161436626734 0.589226068135350
0.881050437566876 -1.16621908076968 -0.340673904594061
0.266758757078038 0.837696826839194 -0.443059156782856
0.568032319701624 6.212225458509265E-002 1.00071496523338
0.371489828289845 -0.782240776110130 -1.172202995286404E-002
2.605142719716793E-003 0.902147916930706 1.23384257472182
-0.983446798843561 0.112129608162663 -0.321444699603058
-1.13562999906578 -0.370550384725434 -1.01244548635687
0.148962023804764 1.31922836496290 -1.944033830853380E-002
-0.931893336929237 -0.997051530572283 0.250171860621213
-1.26830456591092 -0.237190277031714 0.499581459439637
0.363219593077135 1.18267005134639 1.37802741405191
-0.969303237493579 -0.967250237475226 1.51805535198517
-0.252294378018151 -0.375378477099156 -0.264725669733995
0.964540388919099 -1.48982394406831 -0.719044717063998
0.348526586132409 -0.794516372416433 -0.348174182909197
0.422831799284558 0.229079105315400 -1.81277402284058
-0.668714817725678 -6.964534473608529E-002 -0.726303712727286
0.340469969169594 -0.348861721306514 -1.79361558714530
-0.227284013790005 9.772427403956509E-002 -1.10994951425555
-0.993481625973077 1.14424291494490 -1.92156679048565
1.00536052445128 -1.25793563543893 -0.333714310588745
1.075665107568020E-002 0.894064489276260 -0.859633732688260
0.629659639595196 -0.648839354631313 0.151107417470234
-0.635492260167235 -0.366072407486968 0.861202334251640
0.776534974193788 -0.312345775885485 -0.351857198282225
-1.43626040050016 1.38264364519680 -0.231388149836118
-0.895954685047664 -0.180206488728104 -0.594347302753574
-0.385874933313020 -1.719582692784514E-002 0.507720978626688
0.208197322388995 -0.523411561612640 -0.287960610808930
-1.26882842276039 0.574739257140029 -0.540767973122191
0.464724098666921 0.496616642168287 -0.234012943571545
1.68405968688472 1.30056207289403 0.714906634751270
0.952341578880093 0.363606812290739 1.95827568006611
0.637710068436977 -0.656318667205322 0.910005270248580
-0.438523298730642 -0.502573722936903 0.646182484938510
0.161742717136844 0.769569854036251 -2.05450822952090
-0.528692818997508 0.559178245743730 9.892970419619689E-002
1.43429294962097 -1.21582076072473 -1.40764496281041
-1.03074992653569 -4.455674562482043E-002 -0.259405430520873
-2.744555426475836E-003 0.230556601312388 0.229566197739506
1.37792256194683 0.624246396198283 1.49663370767317
1.361637402719937E-002 -0.647153701721857 1.34719964286763
-0.155612882738895 0.245804062297962 -7.103576840208720E-002
-0.452906283640133 0.702178661254239 0.292373531101692
-0.359656172992025 1.24598985202253 0.607725976779160
-4.259637585328482E-002 0.274801474889288 0.423088638068261
5.284689502114508E-002 -0.568815656371126 0.147413122261121
-0.438340345062065 -1.04749253614579 -0.525199903654743
-6.535233215732555E-002 0.417229192443338 -2.793218781862814E-002
0.192704511010595 1.46135293412441 -0.715848889842252
-0.420779132283827 -0.506525341985134 -0.165422417594729
-1.05311020065379 -0.132919545391351 -0.401781022438697
2.239892966527512E-004 -0.433942723330513 6.398518717183198E-002
0.470769241683422 -1.38946023460953 0.163312462572272
0.227641457840953 -0.258132429654661 -0.122071123924041
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.1498667105716 -19.4750369706620 -24.2341537775474
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.9891785961639 11.4516652079115 -7.47863171005389
**************************************************
Configuration num. 442
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.214498958517492
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03422838320008 0.344516150394331 3.204707665397503E-002
0.823360598455605 8.95330885575821 -0.143963235290912
6.346487333636641E-002 6.878577529729617E-002 10.7389988058359
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94161149139738 3.81480134875670 5.592514753821223E-002
1.55930629483220 1.56431270728130 1.51397117155713
3.70995015424905 3.55625379256754 2.82435813104206
1.54718303173210 1.52676182606799 4.17112478949453
3.91080900852384 3.84535341312250 5.42629505950759
1.52660473025481 1.60764766333037 6.87760902366048
3.80521308648553 3.50594216095832 8.12721339708694
1.62176643830101 1.59406157365684 9.52887873072905
4.52641012559153 8.55815804066441 -9.339242522760435E-002
1.87069037302842 5.99412171898907 1.38956124660882
4.13333172938622 8.02342881905135 2.63033940050579
1.89050315488778 6.07255623303621 4.00064316749337
4.63599835696634 8.58102105123322 5.38270744100157
1.90363603507808 6.03367260167426 6.66255256343631
3.98938785151870 8.05824552396325 8.04406371588424
1.89608499970322 5.89539907881286 9.58591160469751
8.74994403519326 4.15423731450063 0.169620519057236
5.99872983341832 1.64374785764207 1.35805869164394
8.10173731145569 3.80238737010811 2.76648154117317
6.03183146394326 1.75074290924022 4.13936813703223
8.71208613922801 4.29000365589846 5.49385435350496
5.97375910921444 1.69404515638256 6.70108414833937
8.11730540301067 3.85765491613884 8.16801271227717
6.18005454493631 1.75024755407387 9.54223500119770
9.27875455567005 8.72805015608381 -8.204520395186213E-002
6.10406643662383 5.98210430043802 1.19861486245465
8.90598188695109 8.40120250070152 2.86904513174518
6.71846488856413 6.45410096370803 3.95035453529130
9.22265069810551 8.84186415895162 5.44249153309360
6.05743879935006 5.93932363872708 6.53254615506266
8.84617372351364 8.46820062059055 8.02543981431199
6.64590950940618 6.44726205747357 9.22309578332498
0.660203314843316 0.662081773448952 5.50207632279902
3.01909525928674 4.51812453666831 1.44760862835284
4.60111244414729 2.66621347676066 1.32201460292502
2.28830982238217 2.35498706761320 0.105788265971221
0.840920871525461 0.779236824761952 2.83699420295764
3.06685894490559 4.50912009283569 4.09896345887522
4.57922458361152 2.54250568910639 4.25463374494421
2.40421657633339 2.38890934741425 2.84449591170065
0.630212560459378 0.673567904290168 0.141716976747871
2.85784088043972 4.54159092611441 6.61571669252748
4.56574469710834 2.81884030327295 6.78736214072898
2.35898202974090 2.26971901562414 5.44049932971819
0.750775441185990 1.02201052963695 8.15406018179717
2.98321746550084 4.51724240422352 9.52527557385385
4.74684626125373 2.88623234144502 9.50911260789248
2.54644086096639 2.42804397287829 8.20914617879999
0.915896499781577 5.09771635550820 5.27251069179624
2.81266696667253 0.199328519340924 1.42920840567730
5.05486345061689 7.49864068673318 1.25887611023745
2.68778541146341 6.67916201425188 9.195726823625072E-002
1.00757457228086 5.40601728649992 2.72981697471953
2.83670105535116 0.210279606446841 4.19580267715960
5.27994195854437 7.68736924416805 3.90986346375835
2.86768182735528 6.97263539436535 2.79097396326331
0.915835726361400 5.00709128197555 0.213359743676298
2.76623041113625 0.170339433319058 6.87531945108798
5.00794059913840 7.47045661766060 6.68936109418012
2.76261291010996 6.68963280102908 5.42495340137682
1.00262760043251 5.20109486005719 8.19033454568991
3.53728332844379 9.07312571666376 9.33306329967604
5.14940712866208 7.48839308316899 9.32883555633418
2.88802337345990 6.80076536383483 8.06843432476808
5.12230964713316 0.690893173280411 5.46001985347142
7.72818924072530 4.84603150446619 1.36475738317200
9.17274845182744 3.10072719311091 1.43904906716733
6.76538877967253 2.40194400903801 0.125555911272315
5.31099029157139 0.852941160544710 2.76834507379122
7.73056116897441 4.92106382917847 4.05091441810470
9.16251364962928 3.20561734824795 4.23157733935585
6.85468251122945 2.65275678326076 2.75967892175650
5.05193041202707 0.754983475808978 10.6912413567883
7.65529026821649 4.87163589405927 6.70865022535456
9.30325839507523 3.40616338278284 6.83252538091419
6.85744441775774 2.41563182202722 5.47472626587347
5.42826684232367 0.850752740276013 8.16738041912060
7.78147605202709 4.88164143788548 9.46578211282148
9.24128345450287 3.20320204266234 9.56707369330131
6.99740723617131 2.66688657006130 8.19009016019860
5.21814633801348 4.98564162915436 5.53826646347599
7.82312789738276 9.08745406818185 0.856463021310876
0.781821444135839 7.50472848349409 1.41831427599187
6.91922066729902 6.89000529996316 5.944729142086940E-002
5.81866887606311 5.80195605394935 2.73605417054573
7.22440085080208 0.354399242394489 4.40306127609934
0.866701579840483 7.49990395810736 4.13053494635984
7.72060334400352 7.25043623670337 2.81190099302536
5.19698646865366 5.03146170880504 0.129814302479373
7.30844867957889 0.353784853229055 6.79802902968581
9.62776676561265 7.56957131583677 6.67441029492622
7.10071562814878 6.83043267405831 5.44926077373631
5.97348381160467 5.54086750710268 8.02580414709010
7.57984201093895 0.566786994454107 9.51002303911319
9.66727411744216 7.45390592966031 9.75230674723140
7.47042482921315 7.45142265801593 8.21849510195038
7.23533623409652 8.33776350632506 0.524401442673715
1.23883265265650 4.24710587273449 7.97147419994076
7.91078373328889 0.684475534984363 2.45351862010892
1.10248168787312 8.30304729228758 8.36154539593911
4.81275416652902 4.20590450605003 2.91859186122522
4.49777794596244 4.79776861145282 8.06982760395442
6.28448439754281 8.87951091881232 2.89863093905167
6.49415850722059 8.80708735969294 8.20235592907719
==================================================
Total energy (eV)
--------------------------------------------------
-739.927191017348
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.749513654122912 0.527653991100776 1.61283419986921
-0.465676347990430 -0.543482626803960 5.004800453594616E-002
-2.85527980492743 -1.75205954076867 -1.75478455333783
-0.389584767223436 -0.218404909817310 -0.898277002673302
0.188151182631636 0.327064361220374 0.453728800273067
0.977731859336274 0.644760902495324 -2.28381762949145
0.951132941326888 3.96920719714436 0.872014706323797
-2.21475121326132 0.723096201390628 -0.388628268142469
1.22329166032331 -0.899561732151407 0.740529600255127
-0.496651965203564 -0.245304702064268 0.791523325862367
-1.55949427524023 0.728429797867270 0.835760116337204
0.669919954016879 -1.33294644345822 2.29996844820885
-0.184980836916427 0.380710508515021 -1.12115234919819
0.186899577018603 -1.09515801880591 -0.239219527372441
0.131635352784966 -2.15049532912015 -0.975121178294871
0.437243091171710 0.692268191684895 0.628579564451680
-2.815178140476654E-002 1.32973780977145 -1.47575363928878
-1.28497682412049 0.666779959079330 -0.408188842861235
1.39595544708338 0.320308012891607 0.690949191089681
1.39814896402823 -0.411282860138700 1.36395230156860
0.607755973370405 1.67133665740702 -2.12174183798937
0.534869852697471 -0.397216849146548 -0.106590869687719
0.868218970484108 0.109324855441806 -0.705495978938499
-0.703914246263102 0.281606741246314 -0.814507412835203
1.58667550559244 -4.521236467099225E-002 1.96611134921961
-0.321770486791247 -1.04838663505557 -2.06101877653621
0.329533100252124 -1.10458008183790 -0.504574209576563
1.14242733271686 -8.874854517495688E-002 -3.27708897372033
0.324581788905270 -0.638281734301884 -0.496248929195320
1.81462955945404 0.942741042489399 -3.03076776611047
-1.33581734801203 -1.60813877645334 -7.186660456604801E-002
0.185330881607174 -0.780399371722157 0.814147348348680
-0.657270027474603 0.471691813193131 1.19129963335643
0.635020878098305 -0.480431762606812 -0.278498089664199
-0.991932452254101 0.887186165493641 0.407861715174667
0.173473432794410 -1.17063981686946 0.213281454837922
0.129040861741758 0.124722467004646 0.283564752625687
-0.549309569803775 0.301986813791270 0.256537329991442
-1.71287822443860 3.44126175639628 -9.685230091573961E-002
0.610329225174732 0.697291255399792 -0.779707101955482
-0.195749530215366 -0.658872062951428 -0.463505866576612
0.259919471602446 -1.17723613481195 0.999089270849902
1.41389029788586 -1.40333279507284 -0.833939730381615
-0.539794880636525 0.357872715607442 1.99731825702621
0.647736856430735 0.908138532491802 0.743834919005602
-5.807090565513219E-002 -9.271474275743569E-002 1.11380077097699
-0.399130543809336 0.149382252687669 -0.430803600164365
-1.17632451959707 -0.851021141139491 -0.333506754523978
-0.301895797694651 1.16849960904591 1.10893924350221
-0.276067864958740 0.432026891022259 0.279756560158183
-0.155363259293786 -0.130604536723266 0.249857161448254
0.434749463792147 -0.723237394684170 -0.772855236376321
1.33404512994983 0.144509005901072 8.592656989148137E-002
-0.170120081887077 -0.601305528232676 -0.458411772399693
0.250099169188292 -0.441217547708083 1.03842661950550
0.273976205703155 -1.51060503558542 -0.778739564153310
-2.785077920345112E-003 -6.759799455089681E-002 -1.07743878932510
-1.675471143852905E-002 0.962760786573628 4.918895869225237E-002
1.06886568078751 -0.741586388037837 -0.295627275836894
-8.638738999028317E-002 0.429457039611873 -1.77252624942068
0.945054681970745 7.947476298255347E-002 -1.17984847546431
4.503173452923391E-002 1.05500848868141 0.785699723839270
-1.20777110638838 1.17509074555536 -0.428332353958923
-1.65994989052838 -0.685147691340924 0.238025042966278
3.460967445405367E-002 -0.315285375892908 2.29432527385225
-1.36294210846673 -0.703322257643601 0.711074458513640
-6.170296450360462E-003 0.258072006389249 1.73450427428420
0.865409218435852 1.00326681225652 0.122085778119321
0.522970394134074 -5.170189776223295E-002 8.655000710646005E-003
-0.733512684711460 -0.446866018228999 -0.187050936885645
-6.962612219239692E-002 -0.714760846973351 -1.44119963102986
-0.648812482087354 -1.23297543431026 0.202606167834098
0.374778905637503 -0.246496983389686 7.395176050816515E-002
0.261668166301610 -1.03879327051928 0.270106919736598
0.674712387062052 -1.48749037960620 1.54929224861635
-1.08649338478904 1.03662803942123 0.380711567590023
-0.475021760138634 -0.203940934462514 0.594998616952085
-0.595445883639021 1.47926766998643 0.708213972788385
0.227320205645630 0.750297591105125 -0.268946835138720
-1.87036598039676 -1.36439167014536 -0.573500949579040
-0.478969017863814 -0.331432719077472 -0.685876326760160
-0.585645667882260 -0.601434237106608 -0.552308979957083
-0.368043852311957 -7.163944484925000E-002 -0.624738606463809
1.04238215401597 -0.812778242661365 -0.841191813611506
-0.238082866034383 -1.21111062759277 0.808308245979124
1.32963871768538 -0.636755328479059 -0.228935391808886
-1.52854276957956 1.00932580357923 -0.169472008303830
-1.16989293115632 0.142019131828984 0.894376790949074
0.637008344455086 0.234353226400484 0.553028482780166
0.866193247975966 0.841157114012793 1.29690434046171
-0.339980431514993 0.274946722156099 -1.56813897929434
-1.34207515592841 2.540952746870500E-002 1.77400080636196
-2.737677035338348E-002 0.819699890474283 3.40122057250052
-1.23320813372614 0.160503870369254 -0.640986767809366
-0.858879681719946 -0.539357115526316 0.334253818586129
0.632108931891823 0.921715679492780 3.525901129307213E-002
-0.277396129431518 -0.411682417012597 -0.130123795673086
0.287145197746592 0.782601749807982 0.351436906534518
0.447605782326936 1.46437837292001 0.192886032519531
1.28806756409314 0.396688124746533 -0.477902087545812
3.88036822836727 2.05148012137300 -0.210456100534015
-0.805488141099582 -1.62166523862473 -2.011380640261159E-002
0.555199482868209 -0.987994032245659 -0.318338241184576
0.248662888137297 0.391419550564985 -0.827772449471490
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.3969993443399 -52.1837935204010 -29.9412997724928
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.82457305934293 18.0442219241035 -14.7559894006685
**************************************************
Configuration num. 443
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208396550626787
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04346393416234 0.359728356586367 1.471584968323879E-002
0.822520314084928 8.94531032813322 -0.163519504242373
6.359014267801870E-002 6.892154723432899E-002 10.7601958434993
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97007017680869 3.82860318080894 0.100830689451311
1.59857330763750 1.64755992521226 1.52044935085425
3.84780959619903 3.54391879631467 2.82278209944355
1.51503463562324 1.54795422833916 4.17689634499503
3.92288484642113 3.87508961113256 5.46275643981215
1.49980971112455 1.67050502215747 6.81062343090155
3.70295220495833 3.70392936423879 8.10909601598078
1.58302139818711 1.54585894544453 9.57091617936097
4.55798774640612 8.58453599387661 -7.285020716756410E-002
1.81554189472312 6.01601693488266 1.32387000816798
4.07536317597708 8.04313706584845 2.67725914193303
1.94020013593900 5.97020639283295 4.01492650665855
4.59834674397277 8.56594492391527 5.31735342439433
1.87067104272176 6.03464550946969 6.65821986447358
4.04607571842335 7.92445051193291 8.00367690940856
1.96183437830323 5.96255254630462 9.59580662975769
8.75991245000575 4.24804511324327 5.623718045997122E-002
5.98900028008631 1.66105450715420 1.33141148301966
8.17984325215619 3.89336742685854 2.69541115945717
6.05310598303674 1.73347860753993 4.18378897708344
8.71894616662042 4.40391233737409 5.38385248517612
5.96350974539149 1.73195774570344 6.69689254839949
8.10879790093025 3.87573800560685 8.19233306955530
6.14153288554583 1.75240687945338 9.50898045585655
9.26786385821163 8.78230369222023 -4.183712989590416E-002
5.99342133515399 5.96386273093907 1.13330023775629
8.87927903422931 8.44675260986553 2.79596568033950
6.73993907121545 6.44386866381165 3.82875499508263
9.26220755700881 8.80334667356826 5.39627220194072
6.05939750035428 5.90240203409125 6.47473346376778
8.89131942028792 8.36287834863518 8.02654981825170
6.63523168874164 6.43466864517955 9.22876492232355
0.521247581678432 0.809730025014866 5.65191586558757
3.05000967903749 4.46104778872366 1.36537552177155
4.60778299394249 2.72092454726770 1.33023662181396
2.27640717879228 2.23841641901731 8.288772815932167E-002
0.814903705041694 0.783581914742014 2.90749537831488
2.98908356940485 4.48806191490274 4.12053543278425
4.52735721033215 2.71724180343882 4.19187051537418
2.35515620095447 2.52864734709777 2.81431769344347
0.630567396728250 0.666092735714705 0.143546508801666
2.80368309164239 4.46731707431828 6.62004996835128
4.56707318050438 2.75428590735215 6.74018199402720
2.43022501559476 2.26082966295567 5.52079131060509
0.814309860679146 1.07919327554287 8.21428115288763
2.91026158368115 4.53318675832874 9.59598650550989
4.71856667306189 2.94019742656088 9.49699807159549
2.44578525475083 2.48272904315524 8.23780150383765
0.933980895795685 5.16971769794603 5.35349734685908
2.79074903118781 0.297672011372002 1.44132705239329
5.00798866237978 7.51654960219515 1.24842573289480
2.76817272194595 6.62754696345572 6.617992039474296E-002
1.05550248569764 5.35316170663531 2.70873653956877
2.76193761988038 0.147428730416145 4.15633645108742
5.23236682887161 7.62928463557891 3.88600432288700
2.92722966047194 6.83548486988160 2.64703031191513
0.939348493631609 5.05337450943819 0.127629069464065
3.53755046057886 9.06882749195021 6.69860322572804
5.05575092120689 7.44076531006115 6.60555521744355
2.76781577622070 6.73087744288836 5.33160178234593
1.02965750317853 5.25285786582677 8.15424999530597
3.55152753710903 9.10128267104959 9.36103625616616
5.20316506507908 7.60742251706514 9.34051924856693
2.78605676625007 6.79447750822774 8.14200035673843
5.15407750228518 0.637381401969842 5.48528345590050
7.63944791698245 4.86080292402064 1.33335499900257
9.07634848567616 3.13508428109623 1.45053032700780
6.87024567844891 2.40862613118764 0.147723217627257
5.27476384111523 0.818969048188709 2.71219399719816
7.67891853401029 4.93331630555223 4.03561680225300
9.12865920347983 3.23460698544117 4.18233665716825
6.90522783877417 2.55998445710886 2.83745372557324
5.07672977181325 0.788566696786072 10.6925677780652
7.63621438551393 4.87668627122961 6.63794200100175
0.334913322287037 3.04970463756996 6.92177347754672
6.79252199744613 2.49260838401690 5.50480450128176
5.35466472377883 0.919547271369298 8.14633028040750
7.72922458951714 5.02169158190620 9.50916980389537
9.26737697933758 3.34582652964025 9.53200042984317
6.87710318766753 2.67201195326181 8.15353265206920
5.19949666452640 4.93371933169722 5.45026079589478
7.75464765287862 8.91404658745514 0.751416555288796
0.801099406570596 7.53497525292575 1.45559077103793
6.91447779496578 6.84029973921161 2.932008677534448E-002
5.84501563219818 5.76091515772273 2.68754977110588
7.22606379022759 0.320851962470323 4.45508293663383
0.773118759429080 7.46840082475632 4.05017689080070
7.70866437121159 7.19739828884650 2.80535970648981
5.16177103813007 5.05933977092349 9.528509188384972E-002
7.45906886297006 0.389161307194529 6.89099092376458
9.60156580012802 7.48642249430221 6.56823922465262
6.85808970489589 6.78543316505258 5.38958575116945
5.96129173346471 5.57757947397288 8.06073306295448
7.51722473645890 0.576760107666930 9.52176933075898
9.64756347434454 7.50927804715099 9.82036430648655
7.55497935007691 7.40566305287697 8.17735112804834
7.29979781992672 8.06941050855160 0.317068220066494
1.37772677814995 4.39078946491094 8.14430941206523
7.89067534421509 0.734807994386195 2.42194464904964
1.13348762810127 8.38123067847947 8.20611487434904
4.99972035573171 4.22154550872421 2.92286973466139
4.50033802529190 4.88231807291615 7.96873713543143
6.39566606734644 8.84087859355784 2.58295283303604
6.44971289147448 8.84715434456936 8.03929197385356
==================================================
Total energy (eV)
--------------------------------------------------
-740.769299308529
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.758759733917989E-002 -5.529389178620087E-002 -0.775207839615020
-1.41759031308850 -1.62102907380939 0.759239413150804
-3.37658119853145 0.404261663419314 -1.43268585690719
0.345206542317699 1.07348885915109 0.266527430685336
-0.174912520724063 -1.17156597930030 -0.746779327777001
0.266252600155981 0.127003487767066 3.35836467250738
6.854105127727395E-002 -1.56202042630577 0.929667367141908
-0.174151669806094 0.556455760622971 -1.61542391751110
-0.416082634254025 0.566755242854788 -0.297490900139903
1.08653765674383 -0.182854008755799 2.26130614000521
-1.19210149143909 -0.160561688936167 -1.22557061205142
0.588782790921371 -0.264984656932868 9.931886721897927E-002
0.305193409186265 2.073980276500353E-003 0.158465818672595
0.620483555375894 -0.848783691532954 -1.05182296960481
-1.03419501714597 1.78472122357101 9.312707829225655E-002
-0.776590747251567 1.04959256633046 -0.261510629188231
-1.38207026709713 1.05862370442202 1.53576726457811
-0.333087415852184 0.314981323876758 -0.520294515498190
-0.955710734131347 -1.15058324919628 1.20361866348228
0.270252450001967 5.605122762483062E-002 0.326961759130148
0.561295326739335 -0.472805775754647 0.996798423779766
0.446948965057346 -0.596334167246244 1.38271398812875
0.729807888630025 -0.811334535845490 -1.44303922413359
0.255756448820153 0.599651728399160 0.785315985619384
0.706927695450195 0.354812644454551 0.177720295376744
1.06226932860438 0.225609293333222 -0.415181548550273
-0.187272433867132 -2.51611640311659 0.554987141164805
-0.444744590013006 -1.991321299583429E-002 4.466435486605858E-003
-0.599403763460878 0.299877566722633 1.29579886995203
0.428844900184542 -0.827210845103275 -0.645521325169610
-1.62642465243373 0.698775771154262 0.524885105663357
1.62956912631291 1.14320930640053 3.525657414005118E-002
0.622802513554705 -0.887700563878613 -1.85330680641376
8.552857415479363E-002 9.278383464564022E-002 1.11052936853444
-5.049035134808428E-002 -0.219969528698028 0.376284091153681
0.518955192651248 1.28859881294014 0.749221606031854
0.267269489124171 0.680080104044453 -1.25877478026353
0.705074109882524 0.401193242622112 -0.205053404231296
0.864301316358519 -1.52051748498619 0.942599412935502
0.423459633218077 -0.963661956615339 -1.767028827567352E-002
-1.24496201880610 -0.481173132532043 0.131335886482790
0.439019329679265 0.484190571442092 1.25254566640301
-0.512381497080849 1.46606321478416 0.557687519568739
-1.83965131742681 -0.536410578136871 -1.25253479776216
-1.04334550856510 -0.721974036204294 -0.667525207390717
1.42026473261256 -0.596289359860195 -0.704075448144112
-0.355735256988563 0.774271986683482 0.360845263903243
1.90978426737842 1.20490418602891 -0.736749905322688
-0.918418743546312 -0.347991701987959 -0.774169132780397
0.637445953618282 -1.00027993502582 1.04975856167797
0.266721177125678 -6.690448568833625E-002 4.035424878833579E-002
-0.399448843470687 0.315383417825468 -0.268856776715757
0.169544554886986 -0.138222723007076 -0.178153041172063
-0.247793360593565 0.767172803235604 0.699530469022344
-0.357435265383128 0.368313560126622 0.549077129501218
-0.361148036778205 -0.538408024588743 0.820570000554682
-1.00706595794472 -0.479229954964680 0.368023887037036
0.884456135815600 -0.206895152044591 -0.143282583072047
-0.677306698975675 -0.773723606145402 1.74454692073297
-0.533890648597867 -0.520122482601401 0.727509744551315
-0.382655980963405 3.11434338007715 6.080932840879767E-002
0.623826165250913 -0.737557282287944 -3.668079815320856E-002
-0.631771409835883 -0.993261022066083 -1.39686383374304
0.438658066310179 -0.173584888455851 -0.862934647636802
-0.636264018985749 0.772875854181002 0.722294907767383
0.182545447518083 -0.721178733364452 -0.191911447091030
1.99589713610834 0.406568522079084 -0.374987937359711
-1.13625778503465 -0.111487978215678 -0.826470500537197
0.672185703283624 0.527676229505714 0.553953484559999
0.486244639670303 -0.326931002569279 -0.475836692840231
0.745883477030942 0.174063531442529 -0.399664904511720
-0.580519155771229 0.170387880958273 -0.659750126563556
7.438226750530856E-002 0.488432840287766 0.591396204185723
0.381205511376272 -1.00442057660821 0.903774481512413
-1.72054263680894 1.04912389040018 -1.32127372786875
-0.493106790066773 0.119887270147138 -0.679517207413767
0.202022702817863 -2.39408191653416 5.188491833819416E-002
0.545289953626749 -1.10372712250046 -0.979629449666432
-0.829867830617041 0.182063384657144 -6.259176735550792E-002
0.732926107815135 0.920706902666061 -2.921768415667161E-002
2.258280176867641E-002 0.677026874065349 1.01182645390615
0.527085231337187 0.346171361342601 1.20297524501648
-2.772008602140731E-002 -0.500385092032230 -1.17537182282717
0.178097031991614 -0.561264699270625 -0.194226145136405
-0.966338630815782 -0.717245939502577 -0.186065775004195
0.711174810750842 0.242599363683908 -1.33223603170855
0.747549113263083 0.381766772285974 0.950705982462753
0.967612369598812 2.54855326492067 -0.654126157016276
0.165457391182698 -0.344749922978689 -0.422301996077249
-0.637471721174342 0.790714538057335 -0.564693825050240
-0.145173346773374 1.09554695349346 -0.543887943547226
1.92737847493116 0.888923992399870 -0.327053889344028
-0.322647615783817 0.464354020033808 -0.267949470508057
7.468133508891787E-002 -0.305090372448837 -1.16569563982210
-1.851263261644514E-002 -0.246130818764178 -0.905498228020830
-1.24656502528678 -0.610673926612559 0.866039572084058
-0.610529451924755 6.503704164922854E-002 0.327533439480381
0.718208735829847 -3.15958890213779 -0.225283971267958
-9.893313247359922E-002 1.77038549972385 -0.363239923544709
1.29630638887418 -7.071500148267683E-002 6.711279417112687E-004
1.35400076748496 1.50714552719139 -0.501970325998374
-0.785677126652958 -0.916335391165375 0.259970299589457
0.482910882242229 -0.977022199742150 9.375129032738837E-002
5.141809137329531E-002 1.37414740418754 -0.261113651448266
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.7796114589733 -34.9248875359045 -62.3855741389169
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.50398896878827 27.7428441949563 1.14270633205058
**************************************************
Configuration num. 444
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208396550626787
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04279155038439 0.389908574897659 -6.737888636650875E-003
0.821231868184540 8.93139413616382 -0.164929265893274
6.365791029073826E-002 6.899499649114907E-002 10.7716629161301
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93217159954412 3.80822346900431 0.111253510132186
1.52368471864215 1.58930202886208 1.50030049020559
3.66604144586211 3.59463563743784 2.79469122721711
1.54753916455067 1.66043600442600 4.18886756946115
3.93402218482712 3.84152700408020 5.44073690638794
1.49152238705803 1.70032342674878 6.89543739411520
3.64951808649919 3.71473096010705 8.12597352485032
1.57214274119536 1.60317021647605 9.45139259910545
4.52958008776839 8.64236092376928 -8.076661986950220E-002
1.84042232714190 6.02066695979531 1.42491093554345
3.96690114873876 8.00523427073365 2.65238463560537
1.87241935895112 5.93527225131724 4.02783244779308
4.63681404703690 8.60680593469742 5.35613800189478
1.88608029768617 5.95842862162070 6.64564670729186
3.96754361846380 7.92910651970436 7.96570488573311
1.96033342882727 6.04870309037613 9.55591119377877
8.66763394836373 4.45111684479657 0.115899457316998
5.95227086754178 1.71070795425886 1.32138766568991
8.14990985682265 3.84835080047366 2.71620491294867
6.01263958254775 1.73034641932615 4.17136809018876
8.73505555200467 4.40276821445765 5.34914901507777
5.97598430934162 1.72362560076910 6.72779517376782
8.05091594370437 3.84722913646327 8.08768524280365
6.09595400155182 1.80037840014347 9.53857444848552
9.30274450059834 8.80684474703795 -1.650389547289476E-002
5.99954780675864 5.97863695365704 1.12902270695141
8.88656533255706 8.43297279099992 2.74634250479537
6.64780176131709 6.46617825656093 3.76261236395013
9.21862146914926 8.86773910873319 5.39615245330942
6.10969922528528 5.86741394245575 6.44393390738563
8.83058306970236 8.36688377725832 8.09782024798758
6.66492761081441 6.50329045244136 9.25458329013449
0.685098035993216 0.764693387319563 5.54092381920622
3.09218655375847 4.53850372155038 1.37673534719388
4.60380595357109 2.69896584575840 1.41296044918426
2.28903713332745 2.21963136205776 9.368993041578408E-002
0.790321931356204 0.920179077822553 2.80367671395227
3.00374829001196 4.53404505111899 4.15093754589437
4.51491512219891 2.60412938182157 4.29978087272651
2.35010523100571 2.52267658224749 2.69656674801057
0.484664721183381 0.801362511391436 0.116748595178844
2.88733941534405 4.51845124826707 6.69731249768537
4.55778514470787 2.83473444113034 6.77453296198343
2.34903795422365 2.30896979865635 5.51105571182341
0.676933234436636 1.14622529637334 8.17981518866390
2.95619812702201 4.62806805461779 9.63142180641562
4.72348020884928 2.96924592544274 9.57127884608105
2.53950033290483 2.46196615032453 8.28081586145770
0.934318871318102 5.16621991636966 5.34636669651665
2.78689448675248 0.233936520345257 1.52965370164111
5.00705692338025 7.54365768934696 1.28025750384940
2.71390828257809 6.77449420690809 7.486956431683194E-002
0.985368559353487 5.31633365000788 2.72069827330917
2.72712798754317 0.162920654633128 4.12128368008085
5.19340455794357 7.58151280214422 3.83799286088098
2.88489618574602 6.77044029873836 2.69590477742859
0.881919502928895 5.10105497691309 0.137213212309416
3.56549242763314 9.03586554614215 6.68338886889549
4.99529720198788 7.37222409959407 6.65645867032462
2.71162452945549 6.58684890549270 5.38245527354847
1.17569829968683 5.28795873028319 8.09911845234810
2.77496491125633 0.254560460196907 9.51281230869048
5.07843090611142 7.52614497746884 9.27359261896838
2.83735735219560 6.76707078843421 7.99831871041206
5.12052813988909 0.688700252315921 5.58921997493004
7.58823941086730 4.88050648921735 1.37804337557564
9.25025861644313 3.31768245163926 1.41787163323150
6.78537253894023 2.40902975532816 0.103775700192174
5.45980978710712 0.744133356200121 2.75486512759532
7.70404367721658 4.92190666620347 3.97680553608596
9.24283389515455 3.31996369490213 4.11491319468525
6.93406745473596 2.62943703759312 2.71309456870391
4.99966804062363 0.799724531572466 -1.011069134412402E-002
7.64960655821203 4.83705822707778 6.62941217513867
9.35642895564686 3.52921331092644 6.84311985719943
6.65433067079217 2.53086513717035 5.47185447497508
5.35626587933338 0.873050914852361 8.16636209277764
7.80862849436866 5.09471841024707 9.37941793544751
9.30476199698795 3.48795367956878 9.48218943697146
6.90142893381146 2.71786334257443 8.19774604820913
5.19028900619308 4.96806732267068 5.45711564709344
7.77227581378248 8.97864970229308 0.764390234924830
0.739449875769059 7.50639062991737 1.38171479994157
6.98241422362517 6.85284795125011 -2.089843871659444E-003
5.76362076825633 5.67734294107504 2.66397235140951
7.27353457662311 0.395329253704327 4.38315534126054
0.873270191756883 7.50918230995637 4.08185178435051
7.57521801553103 7.32970674204370 2.75241542260782
5.18884715759797 4.99859314182488 4.892052071163320E-002
7.36451512187557 0.502133353346353 6.85207221921319
9.57175723181820 7.52597010262311 6.56204188900686
6.87867548804432 6.79707241681887 5.35370202898468
5.96849950258487 5.63621474364531 8.08154058489197
7.44597835672538 0.561747381443509 9.45939207541192
9.70111727598996 7.50867632249236 9.87125416720040
7.43144606730943 7.47525480260575 8.18025697016710
7.32805694052328 8.17443796843792 0.281528268844332
1.24946087401236 4.33922166935814 8.12497999043394
8.09870430017395 0.768786887039769 2.42081256550633
1.16140942962926 8.34423024584785 8.26269416807025
4.96507038673856 4.22791210982393 3.02091793890060
4.59955904504343 4.80036583843547 8.08578974978275
6.41246354810353 8.68344731012810 2.66677773449273
6.47944066401567 8.80327509509712 8.01321417628004
==================================================
Total energy (eV)
--------------------------------------------------
-740.992518187300
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.02161194581548 0.140971023408427 -1.12917544964323
-0.389204444704876 0.648880988440309 -1.54902718866589
2.05245144670232 0.599596525987970 -0.303970727351627
-1.11074420198105 -1.61421155227695 -2.24597917980107
0.841397555230631 -0.464742383803826 0.676866940244944
0.599011773939367 0.100485809376218 -1.81705472307882
3.03145594439359 0.891677167177316 0.715436524671342
-0.170600396068196 1.94999412382259 3.59308455787247
8.353231492808286E-002 -0.947366019136806 -0.128039915112074
0.506542573223141 -0.426471338384151 -2.01593147326888
0.919976277757407 0.802455436469010 -0.135455754999767
0.731363737210054 0.385482075972697 1.60485165088455
-0.472987248146399 -1.70128352275400 -0.557214843772552
5.443355271275736E-002 0.484316359994288 -0.445427664142818
1.81631566823258 1.03526347314029 0.279463984548438
0.601914074945663 -0.342433482813136 1.48203761031229
1.01210333302682 -1.90512205082512 -1.82456964058959
0.114942767854980 -0.729389526937115 0.513817651970414
0.604207485551444 -0.958134175881398 -0.960882056589282
0.269332859520173 -0.184331284387996 -0.196222604908421
0.461841986066721 0.468961415620285 0.639275622308498
-0.577870445642868 -0.130997801748770 1.37013904312148
2.38739287546180 1.65261937619906 1.22136319741275
-0.249636600786363 -0.101739634761958 -0.256246932936785
-0.332287066174566 0.642959854887238 -0.812849675859874
-7.396246099638731E-002 -0.441060545760159 -1.93972840979669
-0.447485076999665 -1.52397314259710 1.37715226114720
-0.351434634323620 -0.269041043882191 1.30356774924972
0.961141708593433 -0.102130341435279 0.926029089056870
-0.622215990610580 0.129715230503011 1.47196639426205
0.147231803154860 1.23942650644515 -1.08258933188050
-0.794636685304095 -1.31074818096371 -1.94171825302228
-1.82167780100548 -0.473888233784609 0.535333547402286
-0.874721112867079 0.255008022873421 1.23268988621227
-1.24907409934582 0.980638809690310 -0.278309089930644
0.363344885500995 0.488478704645654 -0.244786479477660
0.430483065998038 -0.370380801113674 1.96017820087415
-0.291946626057493 -0.829410646723834 -0.858645616566227
-0.676695609083858 0.386907460922288 -1.42954411927474
1.09800456820389 6.503014794747239E-002 2.14199189609513
0.227556629928453 -1.34392534926113 3.863230286465502E-002
1.620041122531135E-002 -1.08593802703462 -0.176207692024194
4.215004315800266E-002 -0.124320601665299 0.831556555947421
0.174216692076219 0.681084096095613 0.388061563429217
-0.141338436237785 -0.663655871501226 -0.551921425105349
0.330667860007051 -1.04366769229154 -0.559825933808086
-0.683137277578075 -0.211262538594603 -0.563000461388673
-0.847629550429016 -0.236408170531826 -1.67102730620487
-2.01532595453375 -1.30096610196582 -0.462185179697073
-0.743055671931521 0.516939530156182 -0.822581562540060
1.00301411806411 -1.17519614199152 -0.958987887775849
-8.706855158432955E-002 -1.05668410808322 0.106789170897078
0.889128908901490 0.673213402417907 0.137549193390067
0.610376412586690 0.483617139116098 1.25123410529744
-0.658078267249785 1.08345464883943 1.35571906999043
-0.756478182954764 -0.528200922824982 0.159841621631678
0.971147830582024 0.475269637912942 0.916056727707352
-0.562566328201434 1.63362069208625 0.458026307609980
0.256954780151635 0.286332435629213 -0.656481268882458
0.788391428090218 1.35260130770089 -1.09175899885638
-1.49507745931243 1.57315832276165 0.853943311709473
-1.13686133696610 -0.695917731595437 -0.729710797979093
0.277804977994199 0.668616484228465 1.29654004216623
-1.21169333229860 -4.200666821744635E-003 1.38701491632410
-0.212567983233725 -0.668647347589531 -0.458112169569491
-1.904015428262585E-002 -0.188522670994218 -0.849448546352105
-1.19482741851345 0.758872490610266 0.431773193866797
0.446823524181289 0.842396762507404 -0.335759542102426
-0.500448639749545 1.21518515898413 0.325887620563523
-0.125268532936610 0.439813199010328 0.369390808672345
-0.166103586016890 -0.361891873765445 0.273437831022207
-1.06204109530503 -0.852400263182234 0.861817858806596
-0.720538420693483 -1.14829926896349 0.108066068962648
-0.908065013086201 7.287401736877230E-002 -5.118752566084150E-002
1.935429348162818E-002 -1.32197964099303 -0.368909264472515
1.52678646043012 0.634009244377456 -0.186796714812552
-0.113534131467390 -0.208626389226766 6.279262893406801E-002
-0.406803931674274 -0.180870929773617 0.585856363009700
-0.711537349307731 -0.458726804441548 0.144436738121821
-1.09851334228201 -0.763450965729394 -0.751176228740064
-0.286194374397990 -0.309451756724877 0.134641218446079
0.900086417767023 -2.511589451139678E-002 0.288071491525029
0.919552787447392 -1.26359319317999 1.27569811154084
-0.675190071384025 -0.270454860584427 1.31374762009520
-7.214907320375226E-002 7.712301416395857E-002 0.204395312597163
0.240289084865427 0.165829539347651 7.685803350712392E-003
-1.28923225377838 0.184754654987392 -0.938026101391963
1.13310325136508 1.03486099427344 -0.184389596829801
1.00136021982908 1.14036639301505 1.13218353543274
1.12807512181591 -0.306430574126605 3.866943434471803E-003
-0.660814930941576 1.55448396277370 -0.259385414902746
1.51207838397800 0.511392499895065 -0.854991741842666
0.173456769663182 -0.250387817489137 -1.71632021946245
0.667965354344181 -2.460707685515506E-002 0.588821417732302
-1.87076591767131 1.46682881669065 -2.65249186009097
0.962657557299397 0.618442839643632 -0.192307811342092
-0.669817809879157 0.177220443324552 0.603452268446582
-0.175727947776985 -1.53546217761505 0.258306840888943
-0.546373748719900 1.47920079917238 -0.395095485993396
-0.301182721597350 -0.399073424480905 -0.258131119765701
-1.24080851171998 -0.485506668937618 -0.461655497233782
-1.03260160642377 -1.01640100181085 0.229155808596955
0.521303489877143 0.298316145390879 -0.207464818205518
6.068359603790158E-002 0.881498902252633 4.839652405621819E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.6691889436515 -16.0883352951624 -69.1045432479621
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.5306831986871 16.0363357384203 -11.4528140697633
**************************************************
Configuration num. 445
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208396550626787
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00009676552641 0.465530299880424 -6.093490758431506E-002
0.815900470658250 8.86956862055889 -9.736293830891415E-002
6.352723277039886E-002 6.885336295313266E-002 10.7495507513829
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.00199006597793 3.95287157355584 -5.212301039893235E-003
1.50993231320145 1.58180473580915 1.53952849689873
3.71605346013906 3.60581523070238 2.77623637591220
1.47363864528089 1.56048425156069 4.21901199097042
4.00648657794041 3.84293875579614 5.47539276894115
1.52104674404278 1.75637663485830 6.81760581064896
3.79438255203245 3.64084659810006 8.05134382618529
1.53648077102309 1.62667388291393 9.54424725547214
4.53658506142061 8.52634331766967 -3.496965418460222E-002
1.98678059390627 6.02695446234634 1.38284842421127
3.99182929438911 7.99028460253159 2.73099721852922
1.91852182911325 5.97526985611939 4.13306870222886
4.67227685617686 8.58053039765030 5.43749972964973
1.93598131697989 5.94696224507780 6.70499616267444
3.89679027762024 8.04833573740564 8.06396159626982
1.82365309367926 5.91160494703345 9.55428804402053
8.57244885914761 4.44058472084082 0.109131676496890
5.89623214417128 1.84570798345775 1.33017526446947
8.17936585296481 3.89615132931320 2.68023836626552
6.03158369344375 1.73040042640759 4.13123021627474
8.67498688538894 4.46489736464897 5.33177575426418
6.03441964789065 1.80640091223858 6.70963864655565
8.18152701856486 3.91814486122131 8.03606889822468
6.10380831988546 1.78746662641215 9.41336376524189
9.18381643328535 8.82194933641274 -0.129744378553947
6.03206666237958 6.06751940974519 1.11587983096337
8.89627104210053 8.54318965499524 2.75418205075251
6.66656958278952 6.69063753944834 3.86264347703661
9.27435367872690 8.84871992208761 5.41013871599229
6.15364759067278 5.91110560121225 6.50807297356587
8.84634630394613 8.44688872074297 8.04650190517268
6.63525883987903 6.50784722259004 9.13466186728646
0.631651849824750 0.788689357332983 5.61692737189603
3.01232280065409 4.52209806920606 1.22568090586552
4.52967603877385 2.76850009106461 1.35885525942308
2.29434627547901 2.26592663301135 9.993466114351605E-002
0.746394965396106 0.887530337590070 2.88439159843865
3.13568039634173 4.62954856960213 4.11830572031271
4.61463154115937 2.82704937596155 4.11902120618198
2.43995949754932 2.44437459047484 2.87086658157627
0.480980979912529 0.709357615106300 0.136866773008497
2.92983712497435 4.36108211826588 6.72825601295558
4.54725439610490 2.73583551767100 6.76008927982830
2.35992286543276 2.34295138983592 5.48595605635886
0.778792476789541 1.21203408329915 8.13927056794472
2.92772404744917 4.57019631125616 9.48746285966716
4.65159864247814 2.93472414348714 9.54516627736477
2.45972348043881 2.56627934622710 8.24450406569017
0.942934678298697 5.10074561529508 5.32442874290824
2.78883335922713 0.211687192219168 1.52901124239358
5.00116183006609 7.42738135049292 1.24657186886414
2.64283547518478 6.63945670068597 1.000583626511548E-002
1.11140468800376 5.37307124752370 2.72990261209765
3.39539632447129 9.00360973046048 4.08270011945251
5.12231893363854 7.67580335424334 3.94469804104799
2.90895996084420 6.73920872673584 2.73162002989403
0.816965963782390 5.08070980534214 0.139747058190661
2.80875412267833 0.197773692656308 6.90174296516498
5.04735180348021 7.44233710635034 6.71163381936461
2.73151083272064 6.63813182939156 5.45965138359589
1.10672563892188 5.17704206065428 8.10679825509921
2.65651445836193 0.205461264556327 9.50403410934448
5.13432388526237 7.54240996003462 9.34426458728190
2.74446991030746 6.73292081018088 8.11088850858171
5.12334853315294 0.748187801934920 5.53863422750630
7.53349835141919 4.88802890921448 1.41285996597563
9.14770775751479 3.34693184967303 1.42946809921031
6.66512894099875 2.59518656337462 2.285962431507067E-002
5.36945977367758 0.847156336005145 2.68738418572224
7.75522887745938 5.05812599483807 3.96117894736270
9.13422567072757 3.28333285566742 4.16403790386039
6.88880586951214 2.59707974849978 2.65194555700799
4.95248676280793 0.821661755716028 10.7028537134570
7.76829076416610 5.05245910426486 6.66244778785577
0.339791805233627 3.05095425794782 6.81974228553380
6.80935385606219 2.64324578076816 5.34564361933201
5.29781336097728 0.914573290277701 8.04189784238371
7.71660782166450 5.06562496679766 9.35292148315526
9.06338046538202 3.38148751688938 9.51375431932339
6.81731735858977 2.75934338256373 8.02837366063597
5.27375401118514 4.96960586847930 5.54175670857631
7.65936623038079 8.93587427893547 0.685360498074695
0.706731876722424 7.42486680885203 1.41503362990365
6.92226112417527 6.84656086094531 -2.051388467921799E-002
5.83405004919801 5.86171813033039 2.74783707156613
7.39996244449722 0.552748894289688 4.26678521241347
0.861654940549283 7.40089094347047 4.05689320989508
7.44751406828387 7.64885440276117 2.82826448811613
5.19122562702681 5.08582178873972 9.083858177845393E-002
7.38823332096808 0.639036824207159 6.74689938087963
9.62950634052120 7.62619182507138 6.57025844664663
7.02708276584735 6.91065320641791 5.44817367280359
5.85225398267853 5.65907286383618 8.06358764911401
7.50366478740650 0.729121290868468 9.36669767274126
9.50268884951311 7.58012349147610 9.63284342065950
7.45074726489613 7.51260550515231 8.18024256657660
7.10318692450918 8.15952092936718 0.211241474582752
1.57548411355457 4.30889626604209 8.06556680852169
8.06809582083919 0.875720537447560 2.11602307042372
1.17300268661637 8.48760707642434 8.11113693347045
4.82176765868606 4.37016018201679 2.69579431428041
4.68627953605936 4.70656822776031 8.07198447399595
6.65610108979860 8.78445872705999 2.60021345366439
6.66132952169599 8.86066858715638 7.97946999632073
==================================================
Total energy (eV)
--------------------------------------------------
-740.750643102499
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.605663045185788 -1.01626179947561 0.441193039433329
0.771479042407677 0.633005350827734 -0.484892292371085
-0.943763907745699 2.561866605378094E-002 -1.02198625096071
1.00119661947713 0.644700504493187 -0.780570380086550
0.122401671554190 0.252818842547382 -1.95259074926656
1.21182874810172 -0.132095292246357 1.35211196225973
-0.332948386781844 -0.553247326633711 2.85710499793232
-0.269073415105033 1.63560077079377 1.360396489510290E-002
-0.708955248395165 -0.576095484826028 -0.165092304060856
-2.12746226326674 -1.91368653192735 1.75688036540155
-0.505670468801357 0.560071587318011 -0.747532660562856
0.367240185467732 -1.83748992628310 -2.18676313633559
-1.89690556387366 -1.07052152217822 -0.307931615715669
-0.199660491241407 -0.374247506260053 -0.141511762110495
1.51919570343018 -2.64113445265642 0.905646108051380
0.934508169430025 0.305855938633457 1.29266836334750
0.738007643868818 -0.728204240584883 -1.81328566268659
0.773374788177235 -0.489144484281525 -1.21133546887023
-1.62560820987268 -0.466834087896404 2.06728876810052
0.672111991251709 1.82370956970435 -0.497159452483433
0.873677419717479 1.033194352730027E-002 -0.617573210775651
0.899854817745486 0.928308559849462 -1.15993887480878
-0.648223789403363 -0.362296141735588 1.59121822892619
-1.13165587989984 1.85913681412464 2.01414056241922
-0.748014863061544 -0.315564503870485 2.73917050293806
-0.632641092669074 -2.33309585807341 1.72146537967584
0.611778994368847 -0.310037602898594 -1.31889305574828
-0.562016490682124 -2.10633968186121 -1.758591177532864E-002
-0.215083025299382 0.982411640417358 4.275532490385944E-002
-6.247523606584738E-002 1.39495832282674 -0.919844617982910
0.732356003534506 0.429505930666518 -0.315161969338620
-0.178819915209829 -0.498692058525542 2.58982544307962
-0.511528069604807 -1.05870477796110 -0.454267559967033
-0.765010537999548 0.303703536273954 2.26336693140333
-0.832296119146107 0.353740137576361 -0.549220324636637
-1.47508218385424 -0.954178774717612 0.947462409971039
0.432007711591445 -0.297776664308493 -0.406283237723187
-0.487094783459289 -0.877910853439601 0.983436245909978
0.278921461608520 -1.26469388346217 1.38782868555478
-0.872531216861987 -0.233273942862658 -0.781321632332818
1.03949442579864 0.158979913930328 3.456317617684533E-002
-0.964149803728833 2.42256189573218 -1.21208842799508
0.630750251255220 0.473098047529159 -0.888094093217400
-0.208247739204058 -0.471287153509321 -0.640263772210749
-0.985879631487356 -0.942040129615462 0.863716906775625
1.00021041835435 2.830254157978215E-002 0.666388377021550
0.145222096758547 -0.230875216157209 -1.46413253187827
0.485834627629400 -0.305888984042562 -0.886880859489080
6.007326221377367E-003 0.202808050253533 0.999993124878584
-0.924848729751672 0.564337549737959 -0.597919201718802
-0.682199415753526 0.827244631191543 0.316848201376144
0.623807946760083 1.10075127650740 -0.606199961155493
6.164562505819705E-002 -0.718330855271655 0.136700379611119
1.58139489002225 0.206450879252387 1.19863427182564
1.33479528123383 -7.745561083313562E-002 1.86853194388577
0.984876697721433 1.04292811389395 -0.191321549592997
-8.654221336486793E-002 -0.425754560173167 -0.234722116036206
-1.26750355290168 2.38569787979143 -1.30672721850335
-7.738495567245679E-002 -0.559993853873930 -0.560382782328070
0.756776385999623 0.638430280279953 -0.438857285163521
-1.15262186134458 -0.202882450025761 -0.358521479141601
-9.968503355456935E-002 -0.364383621010692 0.185795447481141
-1.40283973613496 0.697989050831615 -0.580087427700775
0.869060614073351 1.28596627619065 -0.255756576695965
1.13571149016277 0.761210371084571 -1.46864985165470
-7.082370778062700E-003 0.446623159934180 -1.71580362958852
1.10712294216405 -0.266858056756201 -0.612959277659852
6.571423947131123E-002 -1.33300634134980 4.214990626510784E-002
-0.161948069154436 0.119011090952254 0.933043239240240
-1.123574152697113E-002 -0.229867406866983 1.748366364474167E-002
-6.542377799675368E-002 0.389467055774192 -1.07770857123360
0.128004587806503 1.04457424219746 0.788549401893350
1.07828995801343 1.24164631084576 -0.479730398482466
-1.36828615718893 -1.11049878563515 0.911438602393249
-1.40029474816251 0.578105628093814 -0.468605254404564
-1.68065416875675 -1.04310816618712 1.47056494896120
1.75312453105415 -1.34965719820047 1.38448582124866
-0.291920870403791 0.695576769733661 -9.958580849183852E-003
1.00900710883695 8.358650567381787E-002 2.444454509839899E-002
0.965469725496601 1.02843488598356 -2.783072789091249E-002
-0.372277448955520 -0.175446027974357 0.196727875367464
0.837543664398764 0.444138230010902 -8.071852516443734E-002
1.06843497600407 -0.714857920933865 -0.487310410243228
0.781714352759205 -0.331532890134025 -0.801892380194756
0.107379254192702 -0.289289315447579 -1.00839957239072
4.094421611326762E-002 3.409226569992033E-002 0.754921193301597
-0.773369253078181 1.25215578686352 1.49594510977453
1.37983040403707 -3.483962232692434E-002 -0.620001580620821
0.897524309909446 0.449412481760468 8.361014709112542E-002
0.732595184595146 -1.48212974175135 0.409644781971733
-1.13448686141681 -0.188945029282257 -0.952229819756467
-0.382742579408928 0.225372680402967 -0.911862402187346
0.898596613245178 4.119045243820164E-002 -1.06233087518551
-0.602642681273870 7.696248899510655E-002 -0.485602517037781
1.321304429511612E-002 -2.736316734425224E-002 -1.41968464544207
0.931106185055401 1.45706134313255 -1.24291577266686
0.599200914695665 0.760367308210285 0.854059953582502
-0.333432005878401 -0.791282623346493 0.323868142528775
-0.958654607906407 0.484599358539093 0.218880009386949
-0.374520699305885 -0.631545531549064 0.363571838093445
1.29075468682398 1.42153706894953 -0.301740039372942
-0.671005650059329 -0.748977763705324 1.279390998589548E-002
-9.526847326592723E-002 -0.199179464279018 -0.153102162742576
-1.40638795155838 0.458407227875099 -7.833148746171426E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.08043324208733 38.6367659438038 -49.6554124211678
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.1048352549159 12.2547894173172 12.5707763031704
**************************************************
Configuration num. 446
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208396550626787
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99458576429434 0.529102895128620 -0.152606155768924
0.820859963066814 8.91821120322206 -6.749053865284203E-003
6.307233994300171E-002 6.836033186105638E-002 10.6725775649039
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91503751505793 3.99583326316431 8.919520044043601E-002
1.39160686169785 1.57253826057418 1.35616002456320
3.75012788199237 3.61293336164336 2.74311011867197
1.48550397557627 1.66423796656001 3.97349667974852
3.96070672019920 3.91861797683628 5.35827099347034
1.49374799012684 1.80805390867571 6.69149194404653
3.80114892855141 3.76630536753836 8.07820026812774
1.52933673094897 1.77966666908767 9.38854873203461
4.48255564085720 8.64231040718656 -4.606926286901997E-002
1.85732919664113 5.95523738450279 1.35495082929144
4.04030566681664 8.06177224963040 2.62932405505571
1.96187412309963 5.98908245908141 3.98598500513749
4.72840167095741 8.64986608004925 5.29044073020323
1.96206284215734 6.04268487900860 6.67150100607079
4.00116200021115 8.10140452906596 8.01577031798451
1.87527731238994 6.07633641623371 9.47401835702591
8.68301272159255 4.49005801552928 -0.101350597204835
5.81333040250174 1.87880871224730 1.15546783320669
8.04123043717543 3.88956133325104 2.50997065932637
5.92793758575180 1.73998639030324 4.05374578041524
8.61097891721273 4.56958678823776 5.18495339449117
5.99377879349449 1.84494242771079 6.57878574379531
8.02385486157968 4.12352893548819 7.88634640629196
6.12587466344258 2.01475063023888 9.23814514401285
9.15356061080790 8.95912053128070 -8.978102071196743E-002
6.14148122886406 6.03581862320659 0.994339231085062
8.92235909643423 8.61003984626533 2.66677253204474
6.62976905030123 6.58698121950149 3.71876696196933
9.31695436016851 9.03413525421148 5.41475958696718
6.09963560277551 6.02568445839415 6.22446406422079
8.89413205839513 8.57292154079222 7.93286907153506
6.71297266146592 6.62578202605177 9.01130317188547
0.672964248961290 0.796540057714962 5.46610270490346
3.03491211046643 4.58086984587393 1.39248277731596
4.42063728435517 2.82075761487451 1.26689593608170
2.22057935975224 2.37316993823010 7.255733694736871E-002
0.868334467245413 0.774082356673672 2.74910067737140
3.02088879293875 4.57716331513618 4.07319095007645
4.55335539071157 2.74811095331487 4.04160170227097
2.35967524139760 2.52097236087937 2.72197672436293
0.578445621137131 0.652802982901130 9.992947055760527E-002
2.80844729450154 4.54922812821681 6.69538576728398
4.57380483341730 2.93267509469920 6.66768212143533
2.29716668738855 2.44363021831227 5.29725593984360
0.688732150120987 1.21079894734460 8.02764741885233
2.96134038878476 4.52557163002429 9.47481380133354
4.73153012706398 3.01263955663023 9.28974950772280
2.45358212084599 2.57228316028622 8.09890751515800
0.832432041444633 5.24606221112759 5.32289664163837
2.69307017990507 0.185988098774222 1.36097902827006
5.05228415744776 7.56192633673357 1.15444254649210
2.52984227792008 6.82384230195623 -1.471833862320580E-002
1.08177012226960 5.31143624887502 2.72235500229181
2.83260602494247 0.303509059187549 4.14442289392161
5.12328400608186 7.56475266340707 3.89362785328309
2.93918530077832 6.79141732498208 2.66693948109414
0.946398667772974 5.09651239767639 0.112681520386487
2.82768082403337 0.344364455139201 6.73833070998305
4.92506560088887 7.43244206156595 6.49241143058461
2.75835435977972 6.75720138224980 5.30599725956901
1.10520924777682 5.24363830385412 8.13360000404273
3.46338478780187 9.08406494274586 9.34345939798925
5.17740025863607 7.58021000081750 9.19019997313309
2.74952666214464 6.87784179139947 8.10818485284597
5.13673275109339 0.805099382060773 5.34715821279703
7.58868235088253 5.03185519081903 1.17648527353442
9.08153720369210 3.35878209818858 1.20795113708843
6.73794807838836 2.56635451776658 -1.029971647708935E-002
5.36841960190135 0.800926685717000 2.61180699520422
7.58650479703096 5.06953624846743 3.81297220793328
9.11462504534683 3.46242441044672 3.86339885164062
6.75600155202202 2.70751898106753 2.52320564127077
4.90010347722855 0.834013462949762 -3.447127955708138E-002
7.57504679393000 5.08665965109787 6.39741448383634
9.27278375011033 3.70700873401764 6.65392532441791
6.60726449496623 2.65778547576962 5.22610043515892
5.34028927766222 0.973599104419785 8.04848881574680
7.69093174268376 5.13786269783788 9.24405085953569
9.14179995718843 3.50247652320343 9.29284761339650
6.73893491141159 2.95943588999143 7.81106240218712
5.20594049861851 5.07447702313401 5.28673891415334
7.71989508785529 9.16818430467046 0.772409113599260
0.695522892518285 7.39804420120190 1.32897369736686
6.99223522600053 6.92071263916945 -8.085343331082470E-002
5.78406232441195 5.91504887515181 2.55362845041659
7.32990547019245 0.559754743617526 4.23891627333499
0.844831922052417 7.55303020226203 4.15262178133784
7.64748853259184 7.58319509805803 2.75226151903416
5.23655146035385 5.03457628260030 8.510776898936830E-002
7.41907809037060 0.658280099805733 6.63686650563246
9.58370550604366 7.78639339918376 6.49701239679060
6.94503270969221 7.04831801254977 5.25818367105965
5.99884822991414 5.73980950254946 7.79140782270275
7.50828063547979 0.863686215244215 9.25302331911435
9.44555396658991 7.68850984636983 9.53369646784672
7.45692320787183 7.66080932032597 8.00735223069429
7.06269036957221 8.44989497966813 0.397635135213982
1.40902615585717 4.35869974147351 7.98514006775808
7.96164148076230 0.929762276595072 2.29281962250584
1.24209723630170 8.38464338110222 8.22240757419953
4.93570093237351 4.37365736652890 2.71305839008843
4.47658191414478 5.05129104233039 8.11004458352211
6.72007486908824 8.82681293320285 2.38689059227757
6.70112778290694 9.02640351750301 7.95950600798836
==================================================
Total energy (eV)
--------------------------------------------------
-740.750601479744
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.965451866091116 -0.192128333011428 -0.856281044852747
1.85938104195080 -0.127922995236887 1.13397096471520
-0.922162883421734 0.721738142026268 -0.232517905258894
1.85351941035914 0.157458079357657 1.96990106683887
-0.497878137577874 9.097664949967400E-002 -4.165771370641560E-002
1.14001443054406 -1.00806169431175 1.09676002523628
-0.700072693379006 0.800807060224786 -0.715631055629633
-0.723652880229667 -0.914246103336540 -2.00667051321333
0.565012962379169 -0.523163413719839 0.146119056601948
0.384368871378496 0.846462026602028 0.785867459224948
-0.171021046167622 -0.260435619301473 0.493549328088118
-0.585990416134213 0.621429186700543 1.79033345889676
-2.54410563358940 -1.35292199515513 1.03300771117293
-0.498746452075488 0.737425148587530 -2.42050010814469
-0.343380803041632 -0.400739099439228 -2.03573935802488
-0.222056919485772 -0.458603361950567 -0.176435833076550
6.583773024781744E-002 0.510070010023139 0.775003374556406
8.663029545571542E-002 -1.61330722001884 1.26118758410737
-0.986981669171577 0.453100528221095 0.850801800114483
2.07812958746819 -0.873198608228211 -1.37021606543065
2.28339540808186 0.929822151131721 -1.21828619727054
0.459514780530777 0.717555478386932 -0.907448447574815
0.304111150687396 -1.32966844434222 -1.14428988181855
0.460988815500197 -0.521157353064110 1.18075849180194
0.796791520394373 -0.918512514523266 -1.26172902430220
-1.50058199649583 -0.113044230506861 0.842318868405531
0.812794810441427 -3.32305124999148 2.52225938688433
1.48857452293640 1.47361053044048 -0.738740945526181
-1.17941045054414 0.285753316430060 -3.40931795601854
-0.882928149321639 1.21772291476426 1.00192023478416
-0.437762241105435 0.318039004137922 1.64104109162087
-1.66349783468858 -0.297531579305293 -0.883672229662558
-0.384927791192747 0.599051764368416 -8.423318793955659E-003
-0.933537925510441 1.14138642596834 -0.537756279283846
0.518504890957977 -0.705818513228196 -0.543617038710762
-0.571986234410219 -1.03578526860873 -0.195931855904778
-0.672707323762856 0.291874601745058 -0.322336056939485
0.490065707923449 -0.512721510917428 8.904874314968969E-002
-1.33308065240728 0.129231990597980 0.510526663400517
-0.276420492155971 -0.448822140899531 -0.785449874392401
-0.511743607374297 0.678156923274106 -0.231059487104843
1.69603933961089 -0.334869963920267 -1.27174463234760
-0.511853065174435 0.136168109210866 -0.130526123506694
-0.600304382885110 0.203854195565967 1.15741976381205
0.733587223514917 0.436472084779643 0.228269550650889
-0.393509910994703 1.20682170799742 1.34494706091167
-0.317937191844024 4.924765595948506E-002 1.51941320616435
0.900778775853713 0.572326435597941 -0.147161488968491
2.836012266783191E-002 -0.677022045975439 -0.209185634298876
-4.035990792070493E-002 1.16432762869153 -0.249671947410723
-0.319163420284637 -0.431021137199548 0.379765520975788
2.44773472703007 -0.909763917416789 1.91699168005084
-0.168497675445265 0.699553646918633 -0.459027313537604
-0.598906250059984 -0.351244320523945 -2.37215341275957
0.133031790748532 1.47319808274420 0.281631645694188
-0.497192369666176 0.528896470563110 -0.184620471537224
-1.47726694019854 -1.47268263829432 2.867220245912296E-002
0.440341894219117 -0.356020416988439 0.636911120196043
0.162832471566742 0.527020547698005 0.928718087797569
-0.721477024329436 -1.20141445692053 1.43073251422955
-1.66637613707513 2.31919018648451 -0.393795006371276
0.392987452874835 1.05817651258367 0.486987386041871
-0.986869854169924 0.962889000040163 9.150633391271860E-002
0.639957127131679 -0.104925342141621 -1.11241817745516
0.492541703713211 -3.372510036760714E-002 1.01185412778187
1.00152334038284 -1.54267273858928 0.317146921006978
0.129086908203710 0.168205754786962 0.436877654231998
-0.591692625821231 1.04026642956110 -0.972364500638854
8.766348237451439E-004 0.335358182117098 -0.737824140149729
0.531029390159439 -0.429739624639025 0.218028686547584
-0.272535513316287 -0.746077010910444 8.615485403139943E-002
0.509214325643958 0.365738540246786 0.203926973917775
-0.239175992997842 0.561187669938927 -0.906447550260875
0.663438481064384 -1.48015048424167 0.981933090395941
-0.959873821261152 -0.229830088082690 -1.18702528051283
1.09691619674788 0.646556515637405 1.81417903253534
0.738005949052541 0.482629430795797 -1.57199752857535
0.318213579508657 0.363252408599189 -0.477260795973888
-0.228705148537418 0.442026820903278 -0.213198910455647
1.67949900556531 -0.137759799273473 1.33189570524327
-0.843986013393635 -0.709064236662878 6.874678050597911E-002
-0.938031539028176 -0.786675802114750 0.189635272353549
-9.100052937906158E-002 0.429903227054667 2.64496004741114
0.399068772248618 0.830841496271659 -0.838107478553248
0.205581814997529 -0.937122863180542 -1.21565350499452
-0.712540289338280 0.946891107239726 -0.258123262257753
1.01972455559672 -0.975385971324968 -1.12089818111613
-2.13937541210810 -1.42075092150060 -8.221035979964796E-002
-0.522205877396508 8.504535748658081E-002 -0.438026229845245
-0.741967532603991 1.18848836314337 1.06696147646003
0.675005202343230 -1.52253860447258 -0.705391391722314
0.691797343214276 -0.293928320576017 -0.290877951252282
0.635640939208316 0.554697513148871 2.17952831495601
-0.307818541233878 -0.499530754594341 -1.27486831688518
-0.748991746348717 0.176424685003221 -1.33852021038107
0.867953542767693 0.990115614506865 -0.188316646923091
1.04043329369850 0.530079752509222 0.197529466904886
0.572840762369165 -2.00429785018818 5.176558944756903E-002
-0.266513022995102 3.08414084598435 -1.39205850710886
0.298369167809960 0.440821405620682 0.243033840981826
-0.119517089187449 0.242972883962177 3.688261234821099E-002
-0.196745156628785 -1.15345380713162 -0.465120200279932
-0.446418927494208 0.458176421701829 1.18883628673177
-0.546748731419791 -0.760084235238073 0.447153081951085
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.19955072583594 5.87016106750838 5.84167302699214
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-41.3387961090981 -11.8904732138690 22.5501068115622
**************************************************
Configuration num. 447
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.208396550626787
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05254958197340 0.471590686315519 -0.119437901462080
0.826165517013995 8.97944781274355 -6.898406233004196E-002
6.299964649851975E-002 6.828154379019465E-002 10.6602769839298
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.99413485533798 3.93177102605525 -2.099634817749261E-002
1.50322529342081 1.58475429573808 1.40998577879527
3.74284290357277 3.64115672880654 2.60859749428455
1.55118692211414 1.66738213843795 4.01925012930190
4.02101627585349 3.86334263422465 5.31259476507792
1.64230277262259 1.81864431904954 6.72136159635043
3.83568250808380 3.68929634523711 8.00109651223433
1.45346497812521 1.70867567317518 9.36045004598288
4.62138781564866 8.69318054236616 10.4665875238799
1.93388208844910 6.06242364892187 1.40295576979689
4.00953562770824 8.08045622414469 2.52811686681996
2.08210392832834 5.96460031636982 3.93324637392455
4.63874040259550 8.59288795275568 5.19858088687743
1.91410512310505 6.15848783773318 6.49282518476515
3.97606304174647 8.19718523873772 7.84975536104764
1.93434841800940 6.04640905463465 9.49677499821689
8.69747756502779 4.51387406179161 8.513175011044580E-003
5.87630193764404 1.61814795195919 1.17433607924846
8.02446342704314 3.75144246535805 2.61192042979826
6.07261378525782 1.78989720761953 4.08082588234983
8.83961568307147 4.49790530874444 5.22871865603486
6.08436435910579 1.93339810846274 6.61487527846120
8.19074091585154 4.01831318015258 7.89176391894598
6.20320138148453 1.93486684765258 9.29761417302800
9.48097051283374 9.01285736988175 10.4721649571911
6.11099053024467 6.03812304157115 1.00278424863004
9.02682697756506 8.65113861932943 2.62590035603319
6.81504343690540 6.55940143056515 3.69016502383687
9.38027092424720 9.06178973727172 5.24535852556467
6.15238465826902 6.03412622215051 6.31376236868746
8.90822047361649 8.67922349895413 7.79104342188090
6.80325122258796 6.66225462968810 8.97692592437775
0.688412653881879 0.809708394440902 5.43181647895956
3.05596916187178 4.58759607783109 1.28246377957028
4.56697185158601 2.76216516370939 1.17696172455256
2.20799550870382 2.29418051882684 6.199124694832083E-003
0.761953524677946 0.878389819965013 2.73122792871521
3.08794465550922 4.57120301044884 3.97222825991146
4.60837979371657 2.81893284160983 4.06816576704076
2.43631611690488 2.45403650389712 2.71412124161383
0.429688391627668 0.876722859708615 5.975836242878089E-002
2.97908662989854 4.53306938294081 6.62262631931948
4.69305202846930 2.83743291563467 6.62451848947163
2.40064823435865 2.40887885507713 5.27459251350908
0.691849700437590 1.21500492137256 8.03915533077839
3.06936865506904 4.70029946682442 9.41103535115800
4.77973446293979 3.02341788706724 9.34465625601398
2.51884542778069 2.56191419049300 8.04727163832385
0.833257099300099 5.28476150359149 5.24275094760412
2.72990876349451 0.272314341231310 1.32251813990913
4.90080605806910 7.51351664068998 1.13190267314157
2.74497118662970 6.72337518584446 -5.143458605219967E-003
1.12900626240874 5.34727388644565 2.63518177423225
3.54084044906754 9.09439316552450 3.99509416884797
5.24547865697206 7.65137439737121 3.76930259746474
3.03476298368524 6.75396764833194 2.67081811652255
0.919114621253952 5.08288094265826 0.147983334993934
2.67692441123406 0.276876774773240 6.69204028159919
4.97663100955751 7.54238000895698 6.44420349765688
2.77820139662567 6.74585787219629 5.20971830980283
1.12164838378311 5.41348854597813 8.04914137802837
2.63066196592786 0.280543519151346 9.30283579936960
5.20789702907461 7.78169186133086 9.11546589111363
2.87744374686039 6.88187532200141 7.89819993380119
5.15036482274107 0.844148962864228 5.30314988574088
7.62615579513835 4.84195981492966 1.24473225662084
9.21433425419178 3.39042998274795 1.39255304914051
6.76058218379187 2.41524081081313 3.469075510613472E-002
5.44177982505353 0.695426282607794 2.60249467719579
7.69094765567867 5.01880680092943 3.82235261717063
9.20546401931005 3.37251616069389 3.90949432865582
6.85723855544367 2.60999588209557 2.66353632068260
4.92463314052716 0.817143513391527 -5.466111431741043E-002
7.67197705248122 4.97093897537210 6.51952997742129
0.401643699664732 3.14805604381890 6.72185837833133
6.87964963948121 2.62192816951626 5.30595185589777
5.48693646852029 0.999596960006368 8.01608938489327
7.73098255698568 5.23071566201785 9.13702286862652
9.20886798475404 3.56351345247256 9.23007745878756
6.88979013698550 2.92341684785206 7.85427892369084
5.28116836551812 5.02320050397121 5.36375221089688
7.79317483771908 9.12349025497736 0.665930635311476
0.787549150206864 7.60657029760499 1.33133751741705
7.03599103447929 6.96930883481422 -4.188229292361591E-003
5.79387560921902 5.82197744045205 2.59275567830691
7.36996826408857 0.497758043764382 4.19316994442734
0.921718165926553 7.56879510413871 3.94108634457040
7.77956619838747 7.46120419991428 2.72960678116669
5.27986385786607 5.08103066669529 5.021361233325390E-002
7.55651261928658 0.713444497276274 6.61128160476965
9.65618972717974 7.87119696838248 6.35181478112592
7.03768576608830 6.92270921858428 5.23711196769789
5.87283539089592 5.91032596187528 7.85523525045661
7.64067926939238 0.783069801856142 9.24762996478037
9.58982212513096 7.53583919718873 9.48211769779555
7.51358901295951 7.73195401556776 7.94881000350446
7.32573910886576 8.33837290299030 0.334771531146090
1.38864593965282 4.44812717890145 7.82114360055193
7.88502365606951 0.993101156048365 2.20871688336311
1.25097830637053 8.41499356652784 8.08961402288939
5.00408705564850 4.40732851339580 2.64803196322283
4.80498371512348 4.81645689212811 8.05895075396905
6.90222306184873 8.94513926058744 2.54855097849293
6.75197364659305 9.08162870163306 8.05817266464823
==================================================
Total energy (eV)
--------------------------------------------------
-740.683209788313
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.30392503467504 0.770331081191943 0.541508829467667
-5.113507170484115E-002 1.22151421893352 -0.213374296372089
1.77932490931346 0.468621815207247 0.258478004519713
-0.638049605238518 -1.16595019916490 -0.193559850734801
0.312767998128410 0.953116590357568 0.109154203636956
-1.07722767015939 -1.80684232112380 0.257877505904271
1.24092810256462 2.59395509253405 -0.246979091988965
0.845802426154228 0.626062155939406 0.632923289248863
-0.579928746469094 0.803443883099796 1.09644547431983
0.417557133272349 -0.931276804103187 -1.81453448869724
1.75641721592267 0.606685790323631 1.01070099487708
-2.16017280139066 -0.121530894062970 -0.678197445297351
1.43262133234102 1.45300117611664 -1.29808264509600
0.403800927559765 -0.700237428967152 1.72683256481659
-0.176034208167404 -1.58299364654073 0.489023154512422
-0.273868095971369 -0.635779596942256 -1.41156233903138
1.11506836291464 -0.944415202229656 -0.329996582635706
-0.427125418813250 0.106523595060339 -0.176114653425555
1.88093094271254 2.04772345904536 2.779281426437659E-002
-0.110225089825356 -0.470312947353609 -2.474081689107188E-002
-1.96992700277917 0.170171215606682 -1.47306459387173
1.54518645183360 -1.37687111140459 -1.69659639139491
-0.443621058309463 0.415348739264162 -0.234170985016409
-0.163502160744692 0.196495207656989 0.248645577368518
-2.98298690626709 -1.25562532666461 -0.864610743985348
-0.543194650974412 -0.338761754851413 2.02613929370268
-1.32544772795243 -8.435733647527530E-002 0.330100170888178
-1.09356724742634 -0.282482136663567 -1.75129523105543
-0.480348255310852 1.04024442736745 -1.88034428625059
-0.346963338213519 -0.372732323662730 -2.13021977565294
1.03462501416865 -5.639704512873722E-002 1.67828428873610
-0.997588900676096 0.230260242881551 0.700280794505571
8.637914890477983E-003 0.730541357040732 -0.341375345844934
1.150343993851240E-002 -0.567408621242175 -1.361097954323422E-002
-0.838964326076876 0.207365955685112 1.16714556766362
0.284837795977683 0.897283171707825 0.292260555474096
0.823600469162493 -0.358582161604714 0.799947390277980
-0.178491475513173 -0.179959028193973 1.14898141533062
0.386860549931642 -0.828214573632364 -0.455958841122017
0.304967618025348 4.872140284717455E-002 -0.654649329544275
1.01150702834806 -1.06021334054544 0.351881354048854
-0.424569512766711 0.454188168477147 -1.33580878087499
-2.03143471363876 1.08809424412347 0.387468656116412
-0.195481314241785 0.178224996650385 1.39126314873749
0.361118219696779 0.625053786410223 -1.93380765024041
-0.347875662969622 -1.18421941266234 4.391226446957044E-002
-0.541202586127235 -0.929365541104126 0.240268468535582
0.506927229543968 0.173997401084485 0.168361467307154
1.66591602631699 0.367240080737005 0.513250516631561
-0.163263395490219 -0.733674130281358 0.485934022182274
1.14139831978439 0.119796163038811 -0.926255522267951
-0.339544669368928 0.636613368107483 1.36741948269498
0.246189418281999 0.931282599191130 1.41312073314899
-0.123117788811377 0.682591584156067 -1.11593819897325
-0.794657421175879 1.35600392686809 1.02579908362125
-0.990167828225908 0.577261531649322 -1.01930838701950
0.200330392537772 0.277682749801266 -0.232624451753105
1.37631008428223 0.467669919915207 -0.237948385958271
3.792647375757150E-002 0.336283575327551 0.645249960880272
0.335568427971221 -0.119636762682549 1.15918708001865
-5.048812401994787E-002 -2.17757635506093 -1.90381640733170
0.867959887172797 -1.23754745763643 0.199554211019145
-0.770372387029498 0.223421892419566 -9.378359125036090E-002
-7.860614034481359E-002 0.771626513267691 0.152262201945855
-0.422221788094760 -1.45776523719288 0.883126630520432
-1.94401909838114 1.21747697520860 -0.509992028136885
0.502647937001962 -0.566962409448249 -1.53586812210971
0.728516128809842 1.87768484691727 0.122757537921826
-1.19545741513074 2.87159689788733 0.168832007014927
0.912546375988200 -0.996645070780707 0.577797438178946
0.289824603915693 7.622857342556362E-002 1.11912703040358
-1.21555564269880 -0.311724210644016 -3.379354516133609E-002
-0.210004332144407 -1.11160467040304 -1.02611197799736
0.868348512044959 -0.337918655478602 -0.323925629610036
-0.681310419226101 0.196310866105227 -0.148696325235922
-0.945202413300274 0.309824878962539 -0.128957241665145
-0.374177460728087 0.571063638843966 -0.187134423495015
1.19385536189672 -1.04650642305179 0.856326608771190
-0.205838618903910 0.347112528213171 1.19748363618776
0.631848271790673 -0.451370475777062 1.80442132507144
-0.544121227836916 0.118599868125861 0.366112967940531
1.64738109861388 0.602132537791088 0.438995376616449
1.60969418182347 -1.15266513926004 0.573562445149656
-0.411791801276784 -0.722068279821640 -2.08527294729725
1.88987964836252 1.00529218712160 -0.996095016370414
0.148044839688564 0.176932842489522 0.166814937418356
0.790455461039337 0.295067797321668 1.47396243377280
-5.176599244043849E-002 0.775647464637627 -0.816483279634488
-0.944428199189300 -0.829222841142077 -0.998087984844278
-1.12161275026130 0.435950193290441 0.601454256657590
0.729417336539384 -2.32865133751513 -0.676056046302021
0.329971879397489 0.334554143174238 1.21582989609847
1.26001475531982 0.748865476810613 1.42591812743198
-0.619321568258964 -0.759569227611532 -1.73363299244356
-0.259330005191160 3.13901931862256 0.565639278578469
0.616810463747742 0.403063992103532 0.220853574483525
-0.909559422018133 -1.17920023185260 -0.359561559769583
-0.261499118966270 1.19981697292015 0.600719453223504
0.425902178148809 -0.674503116811805 6.228515591391706E-003
-0.110108085023011 -0.130091810269570 0.666418778245440
-1.47659392650909 -1.02684577662278 -0.141127436844003
-1.62011181895049 -2.01640092576709 -0.451469264186111
0.302167263939921 -1.89433866800056 0.206060144241495
-0.283585406445261 -1.06205908593549 -0.528911548644251
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.8450272884433 -5.03443618355449 -2.02881788245735
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.3228104842135 -2.11963550450838 25.7103764372267
**************************************************
Configuration num. 448
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.201909948282644
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04682286009417 0.428835241716561 -5.275066663007772E-002
0.827770904698855 9.00064466192711 -0.133967229965230
6.300256246930233E-002 6.828470423628434E-002 10.6607704002889
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87076948101301 3.80583227825198 6.306413220789303E-002
1.59653308973779 1.45346182808640 1.43218592717323
3.68766921574652 3.64129507329444 2.65262559881408
1.51434400606587 1.66477106629577 4.09911859644595
4.02679496714297 3.83018681649205 5.36771467158570
1.53629204913318 1.75944610864441 6.73009677135722
3.83999791618642 3.80846623459740 8.03288994852961
1.69295158826364 1.72195449111823 9.33128543813105
4.66503369831725 8.66554093120184 10.4891412377458
1.88974519648212 6.08047803969993 1.38355152754253
4.11024200127267 8.09241611027769 2.47126206454662
2.13886425723329 6.01724414579262 3.93925024795791
4.68011919883653 8.58396961967307 5.14171770622404
1.86385152632513 5.97364339137456 6.48071688110323
3.97119892102213 8.07120057027048 7.80369272928915
1.92074813089937 6.00609589009010 9.40565944995155
8.61540245756716 4.40403316231149 1.967192629069745E-002
5.81569164572777 1.62552972309315 1.19556709671468
8.17974795270454 3.83431491832573 2.64032715340682
6.10732565348158 1.85728882976498 4.01204601471499
8.71126624560752 4.54815491921247 5.25697508019459
6.12374489022164 1.74000735886430 6.51290302847910
8.13247308969771 4.01008610189159 8.00475385479587
6.17673916229755 1.98046741369141 9.35850563742832
9.31320449205864 8.96704157617599 -0.108380784635700
6.02795914716437 5.93943949457586 1.01233362286322
9.00513214367563 8.58705618944702 2.67528925316547
6.84084953068945 6.59081158453674 3.59941862211727
9.38920894951244 9.06962543295626 5.28840990130098
6.13481027062185 6.04700347480911 6.24746217698388
8.98659980023580 8.60798701675982 7.94151443813110
6.68984785092245 6.72961104263303 8.95178324805751
0.656910694638438 0.815219412693818 5.51687631063857
3.00008105210497 4.53817064441509 1.34405555763668
4.41797822377622 2.56020161979843 1.29768419256982
2.25194380581845 2.32269360549941 9.063798122373397E-002
0.721564542374843 0.850903492003544 2.78660622335343
2.96045496780848 4.44855789802624 3.97384749111560
4.56312961464154 2.72243402949938 4.02959378464060
2.40898325291494 2.43686333950857 2.66262719534417
0.589808432462199 0.726705551249148 8.048665909079766E-002
2.90487821076442 4.49254776477461 6.60564898089868
4.64534967572698 2.89903421892376 6.67594372930889
2.34008533609130 2.35883478388938 5.40313964308154
0.771810325526626 1.21395429241473 8.11824004683835
2.87780360367307 4.55007396455149 9.43336213609711
4.70911398784784 3.01652268675670 9.41894097000580
2.56984477910105 2.53907006838579 8.01241005204728
0.834174233209200 5.24129495894329 5.24474921910073
2.80766380129566 0.246318099375034 1.33739950709356
5.17056886185485 7.56620886107637 1.21342635530979
2.71703998156446 6.64866171566354 -7.989426734477896E-003
1.09727534127029 5.46620812881015 2.75327042280734
2.76379527317481 0.219784103317933 4.00385593738228
5.21269710347875 7.70573552686310 3.74754231653690
2.94374661973058 6.84075022567513 2.58702514591984
0.837073445014381 5.18376291371718 0.144204119489277
2.81895738446497 0.216348231344357 6.74541159281937
4.94026627036361 7.36799001706993 6.41971239957406
2.87134890573028 6.58665045338641 5.24792709825756
1.07746895378982 5.34518001848383 7.95771589696723
3.56478440024694 9.17816703261354 9.20116356568279
5.18324378533136 7.67655062723703 9.09928427687580
2.76827551038292 6.87346092072625 7.89815868975770
5.18465976555321 0.695412744585889 5.37014374935886
7.52128627127289 4.93072949153268 1.16166001787506
9.11735622934552 3.30696782560825 1.32342490577252
6.78110437220139 2.49295228037947 0.103688965423004
5.49318857935830 0.710211956964712 2.64951846188543
7.72513195684706 4.97797586855616 3.85330025285111
9.18876828626702 3.36681113431620 3.97174319718642
6.97886338599026 2.65811141245744 2.64406858442612
4.94488225747411 0.824902672597136 10.5561738022869
7.65244617699170 5.03953060967985 6.49708686494467
9.29682208516414 3.52268075571115 6.62143740786869
6.77998862237494 2.67421472403538 5.27525651018918
5.43158349972031 1.00805290982839 8.08758539580058
7.85549641556496 5.11585341594759 9.21889655865461
9.29600406845363 3.52039016925199 9.26382171647595
6.91390884289901 2.96097314215620 7.98722501963849
5.22173518508293 5.07466409559759 5.22865536365332
7.77034402575489 9.07808849765188 0.654043356386405
0.751517015934830 7.54024970460819 1.37507380680936
6.83271395277107 7.02682148749699 10.5194113375514
5.93453384549030 5.82308481377449 2.59910356348323
7.45898202764730 0.614465203184402 4.17678365255767
0.954130347321704 7.68473764648801 3.96804304053469
7.74674865367379 7.55137040102836 2.80451399126797
5.20075193555896 4.92182601779394 6.598180496886286E-002
7.51075822182913 0.581429535974195 6.59277405619611
9.72253007080420 7.77328811536112 6.40156161582095
7.06990570934753 6.92838354522433 5.20910082868152
5.97102323946539 5.75533287497702 7.91678957396939
7.58558041006237 0.793592533709703 9.30397431186551
9.50412360243795 7.68812108610003 9.50052196706328
7.62386075750249 7.68603511282010 7.98641329142764
7.30895307404991 8.28678313913572 0.225453333963645
1.31779804799935 4.42873162854673 7.98427809125689
7.81901755564951 0.780268177765747 2.08835794133541
1.27194370232539 8.56938175716685 8.21917253668467
4.89665265314236 4.34702733777747 2.66403442705372
4.77733462638109 4.80042850906321 8.08461104714682
6.73042380641754 8.80763858541467 2.50019074546009
6.73440350116521 9.08047478301672 8.03563731868953
==================================================
Total energy (eV)
--------------------------------------------------
-740.344547014585
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.694497019004557 0.387939921919969 -0.166134410572086
-2.15362472979344 1.88974124898640 0.494951143548156
0.401804052173587 -1.48796602111311 0.463911813699464
-0.256468386864404 -0.679814698935068 -2.14472922948556
3.532727001827280E-002 0.818522474371610 -1.34628785058045
-0.281041502842121 -0.111045002602378 1.77276358416703
-1.60359079255440 -2.07254961149779 -0.302917274887304
-0.842276472954662 0.522136492865068 0.657729529821389
-0.921465119197187 -0.352973063857914 -0.933232418168699
-1.54751486006348 -1.38205762973386 -1.33507228100222
-0.660376400789937 0.588286958118639 2.03148673279822
-2.41630681223578 -1.01675644171523 -0.951701050509527
-0.156245313170735 1.50891915212816 0.509188447785986
0.497806636169531 1.09718527057367 5.272443724813392E-002
-9.451422468648718E-002 -0.301110851919142 0.738277866435804
-1.06586263990306 0.853228097037245 1.10857739950394
2.61827233241291 0.377479309750200 -1.39516925779415
0.958913541213330 -8.718505010383627E-002 -0.307704959546966
-0.558745325125363 -0.398159755579296 -0.699024895847478
0.747666365727131 -0.890458441374831 -1.30838894287955
-5.827744951482051E-002 -1.63128178044554 -0.412276871821827
-1.01429004170661 0.570462017317239 1.20038520471835
2.02050261497216 0.183262892067063 -1.76602856081606
0.524554334002372 8.354098140624006E-002 -1.19972470313692
-0.587719231115062 -0.687764788933039 -0.369347856047286
0.870865224182495 -0.688513193386544 -1.37523202013321
0.644691222961847 2.63198340467324 0.790674275818085
-0.387566291545662 -1.18385952471840 4.35658167383391
-0.617124600308631 -1.81027697330420 -2.31167693206373
-0.376688990159290 -1.62120304199694 0.539295669894945
0.759955156563994 0.413035161985908 0.101206523872134
0.933546861124137 -1.02655931627467 -0.612090859000258
0.909201401964768 0.732265812939338 -0.528023750180052
-0.384483251445324 4.620363742173440E-002 -0.385759910099473
0.175348458972841 1.99806178545780 0.229570376557017
0.703854588218616 0.179871117443546 -0.879511073275923
1.48717149602235 0.382698297006255 -0.152324004027956
0.693122332477511 0.741021665153364 1.54048756451041
0.404466030014475 -0.195573188226151 0.710995646597056
-0.778905731699977 -0.559560416924282 0.834746999442617
0.463452441406006 -0.237266508864035 0.663792377130965
0.498028523164837 0.788718996665342 -0.354752881053249
0.779579322360893 -0.544910807018462 -0.418409022546100
0.580971489793764 0.460248090901151 -0.981939536289732
0.138577010873526 4.280520551804533E-002 -2.46283422268326
0.996878262879161 -0.212572846988580 -0.300093418881855
-0.321241558491404 -0.842611554347102 -0.349776100792323
0.429173622203054 0.169803754513411 0.797373134608119
1.60986123379327 0.802841695566123 0.481599029703713
0.718560186987694 -2.30684525493728 0.532983119018687
-2.33157578765412 0.692139390908921 -0.701558052279928
0.269758395354404 1.03853356386732 0.132129810183559
9.315936662797568E-002 1.556912460187584E-002 -0.945265995848149
0.409414270169852 -0.562192867577204 0.580325443775812
0.236921985965720 -0.245667273028479 0.463393207466237
1.70110781347614 1.06148199602285 -0.119318668888054
-7.645931864023996E-002 -0.453784489336376 -0.380642594010956
0.345427893642573 -5.067086352556629E-002 -0.888516720453479
0.378503214053715 1.44854585993703 0.103654873146958
-0.283532846772339 0.983572690801084 1.03752076558758
-0.820886870368568 1.40702895317104 0.258926971501672
-0.281428683322254 0.135685889327796 0.294091306142996
-1.16707579550923 0.288012926355663 -0.968430043453938
0.563244692881007 -0.245164352624109 0.757009060379498
9.147172515354944E-002 0.217127164525538 0.608118777449086
0.204023016973331 -0.151690668665594 0.802613330408576
0.520304661480270 0.788461523975017 -0.331995585556418
-1.22472587648192 -0.125512746009360 4.717699071479659E-002
-1.02201138684009 1.91950113457490 -0.141511388312664
-3.551481858583872E-002 1.18194116653441 -9.702199458705209E-002
1.24632753580396 -0.511042104667600 1.05193647576731
-2.25000052439744 -0.456132698699023 0.584688385623135
2.15340883208717 0.868325002500108 0.372167300543476
4.674121592287652E-002 -0.832997002433194 0.650797612356511
-0.433121226935940 0.353123581520781 0.324749274092046
-0.382610096467519 -0.277722750384723 1.40335032370551
1.22431743309066 -0.750563750443700 -1.41822544648985
-1.56399553467540 2.12309126026428 0.860487406750164
0.251651473816947 -0.278953083950388 1.59330525924914
-1.65188499275713 -2.50822044698708 0.279406393906039
-0.211883887397734 -0.429357204308436 1.34787747738404
-0.782642850428113 -0.995083681255238 -1.21937387069507
1.36348288721098 -0.510225880190307 -1.48123092011525
1.79808139699084 -1.00453201563973 0.980999605936690
-1.56456073898277 -0.708183613422728 -1.23569444955664
6.459317892748087E-002 -0.203834080102930 0.997209978449957
0.658829161747718 -0.657438526684973 1.48493012766765
0.312571992290550 0.686882202834914 -1.99407355224275
-1.11867295533399 0.323468802978181 0.512257551444520
-1.37791295218040 1.07643396520054 2.70437662150527
0.122423635024131 -1.461524384519616E-002 -0.173269593296914
-0.437978373464107 0.403738382902821 -0.624428061540690
0.693507534697321 1.15443506596070 -2.23156906838661
-0.406657609285862 -9.254501191103924E-002 -0.818870989801406
0.949989068796828 -0.341419511551085 0.668220033195739
-1.99070978039320 -0.378145658917602 -1.337376246601094E-002
-0.612406663547551 -0.111230556669274 -2.082294337423906E-002
0.216456384730185 -2.15355783259843 2.736386625658977E-002
1.05153530351596 0.262621580016896 0.999675911212343
0.111343366942959 -0.370821656488118 -0.717247424170802
0.280790066032211 0.296646813887406 -0.261990211021026
-0.306392922507154 0.527868084993285 -7.531497123667460E-002
0.487973565809800 -0.336766091109801 0.295242125635761
-0.715719946010528 0.563867301101939 -0.252752724024954
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.9900029641917 -18.1213188511196 -8.12276989995509
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.76809536728023 25.6984122689778 8.89869054472875
**************************************************
Configuration num. 449
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.201909948282644
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03903987277853 0.424006988098052 -3.014418217485901E-002
0.827262410502514 8.99574788705642 -0.144824028758336
6.308307297813935E-002 6.837196475503750E-002 10.6743937199744
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85057120759739 3.81401976038185 7.380699848538377E-002
1.44695994165937 1.52873453364547 1.48382359792414
3.71309881553176 3.58786135703088 2.69849488811243
1.65147939818792 1.70083009913913 4.06092076414487
3.95223755487313 3.88515284232822 5.37473712103070
1.59397626208036 1.79994918575082 6.72945323416937
3.82879606987759 3.78005485393988 7.99769602027137
1.69405430954832 1.66025304568998 9.40107405578675
4.64391687321563 8.60106130906297 10.4880804144738
1.89053577637847 6.03576269105567 1.32966679163112
4.16060643902564 8.11835637295679 2.52657143353742
1.97320078989007 5.92966160870955 3.99598342641633
4.70512672311408 8.63781323274296 5.18037192746974
1.92377008883427 6.01448961889412 6.58666675533577
3.93080738626298 8.06564084028685 7.70343394267313
1.91201531847405 6.06606612250610 9.46690965531554
8.81005747583676 4.51131489126770 10.5588841601863
5.85243651114785 1.54885234974853 1.19718832997002
8.03717651989005 3.83280755707779 2.54436224896233
6.14907128380079 1.83422322276658 3.98752082224262
8.73226483758319 4.49300064164052 5.27636449495884
6.07331141510570 1.67423533969173 6.54686041935796
8.14082301250934 3.99089112435819 7.92947164202461
6.10926042111235 1.98495314909544 9.28349747445826
9.29120002095414 8.89197317893592 -0.148127673919021
6.07610325719170 5.83512451222254 0.958103179405303
9.08726687925971 8.62117045546082 2.72007395846743
6.88136432417216 6.52351449471194 3.71647411865286
9.48601379272050 8.97850111745346 5.27114301299012
6.05200809797632 6.00686711950984 6.25845841071908
8.98438699355379 8.57857043897109 8.01698093375581
6.65680120011171 6.68872625625490 8.94735633665861
0.824150753884307 0.794065996358381 5.46254699261065
2.94018571822648 4.57313028891592 1.38651273412346
4.49097911466238 2.63083457897981 1.35303039156017
2.26180975946348 2.37725352019505 0.134082906722912
0.853162541539400 0.783611285278978 2.80187882944016
2.97199906973849 4.52745450903675 4.05371363311694
4.56782257177153 2.81357205655107 4.12995025052858
2.50444045934144 2.38768867959186 2.71944542031753
0.609993577766909 0.725067422613747 7.450473218514553E-002
2.96114265153318 4.61629196756582 6.60996706567326
4.66214276783949 2.91977938909002 6.63327742334172
2.44572696394662 2.52519589667795 5.41857168542057
0.800588917367556 1.31154521777364 8.03894319049440
2.89122097499586 4.51839806754921 9.39973306727132
4.67052609342823 2.96143094076385 9.38680016354938
2.60054612781452 2.63263225933672 8.04820874713715
0.892883476665218 5.25091254190222 5.27238537927242
2.78097439586526 0.188702216182987 1.40607209549072
5.08106961383668 7.49750729686219 1.10377677950011
2.75884774307226 6.74036673010097 3.663315256950447E-002
1.03754888662498 5.40177560864420 2.64925118317022
2.84805407259791 0.216949394001966 4.11907249362879
5.25234514087805 7.65100483210820 3.84584736699556
3.05677787745234 6.85817602402090 2.59502509636696
0.838291968320001 5.18942554211371 0.118394799792624
2.79861074917209 0.284214240331023 6.70175400947626
5.02723655361922 7.54432082141623 6.45729074455607
2.86658403273415 6.59279402822865 5.32817916099317
1.14423495370368 5.21615572263825 8.03733498490825
2.65600504447592 0.230176313825319 9.54187708177316
5.07983980023523 7.71854918210833 8.98516109392391
2.85372253179651 6.87884118431441 7.97235034312897
5.16221289245740 0.720983225463069 5.44420073765800
7.53907669001834 4.79577294654151 1.13292772385413
9.17945052304508 3.32681700634635 1.39131589914494
6.64839546510359 2.46373726501239 6.562596635288355E-002
5.47888335382244 0.767636432858190 2.71745940139985
7.71568777575933 5.07180248932072 3.78416364861149
9.18221519554832 3.36649919442885 4.01769944675437
6.84331141595606 2.68991082511174 2.77912931835223
5.05140924898476 0.795072739045710 10.5989403766147
7.66969991373233 4.99937631563354 6.50503917948553
9.23301630821992 3.50545366775190 6.66523430257752
6.83686175705527 2.61452741756157 5.37707530122584
5.48409470104504 0.977523949166037 8.00220223795137
7.76780019577645 5.13642450142152 9.22339542041645
9.27696815201865 3.48476454208469 9.34317005879951
6.89710810764883 2.84677172091584 8.05146309875606
5.22083954463870 5.05131295457586 5.32870519521999
7.80010951611964 8.97947254593888 0.649096013372544
0.819411548206215 7.53795412249692 1.23004365738463
6.89565698442288 6.83118968348156 -9.084909268618037E-002
5.88607512392625 5.84677267578637 2.54225298542782
7.47136913443092 0.537204939321109 4.27942376916162
0.883497349644919 7.50336555873248 4.06783689293845
7.66592263882425 7.65663596678186 2.68377439695443
5.12387519456829 4.92223881383035 4.421295958833956E-002
7.45664734229424 0.623684605970349 6.68010193723208
9.64304230005703 7.63272262179809 6.38139180525937
7.05675618576305 6.93097327942026 5.28058129831316
6.03009098869414 5.76871248876461 7.78350944949782
7.65488385438683 0.740151156526193 9.30497721432441
9.62254771373371 7.66017014483572 9.55046033202655
7.51488263435548 7.70374190550001 8.10978245011662
7.32040945613264 8.04968948032997 0.578300554273218
1.77481513383573 4.41985071182474 8.07409804579819
7.91947396001670 0.884288385917391 2.13878738226850
1.32499136727836 8.48779878692911 8.13109404881119
4.79500789502596 4.38029670913534 2.48615922595776
4.61681543242237 4.96443052287143 8.22919693903489
6.82581351958157 8.80630177860004 2.58917499022686
6.77094810788541 8.90831039522363 7.99154942821939
==================================================
Total energy (eV)
--------------------------------------------------
-740.319341097540
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.587724578035551E-002 -0.687422883383638 -0.283746853540323
1.61005082202895 0.900523254473363 -2.70142345105887
-0.116561599800590 -5.912616429383722E-002 0.566208848599671
-0.548944564455845 -0.973781121215177 0.418172519170819
0.759419438422145 -0.311110910527997 -0.895774629588864
0.636193651804726 0.567542268204156 0.253347401069466
1.84187474504350 5.773897472217798E-002 0.727701277557681
-1.02346058149150 1.13072121801482 0.362772444938353
-0.554271558540640 1.61061930063272 0.709730571549318
0.923202605667348 0.233453139163062 1.39135285220975
-0.821306991048263 -1.00593430048237 0.357965679121975
0.499079930332523 0.657985274717846 -0.490957232871464
0.511204608941675 0.662823965638557 -0.320612203548035
-0.183848565416499 0.553176857454604 -1.01298924352682
1.36947149394180 1.34094267676578 1.60654751190140
1.04426404946482 -0.339927408304631 0.583698904506231
-1.07048749781503 -0.406181302767986 1.33707894087104
-1.08578341494963 0.288261291151473 -1.24430639031923
1.22953103388344 0.406234664756053 1.10389681071325
-0.466238550926230 -6.076921341781395E-003 3.63347933015154
0.219679087850407 -0.627580918917305 -0.692362867096723
0.381699212252855 1.60652750746320 2.412863884200378E-002
-7.092501833714317E-002 -0.301534515361799 0.364173670030984
8.707347499660652E-002 -0.606162747805790 1.13724081929540
0.123467263566424 1.84868214719513 0.756506443396421
-0.619185567207895 0.189014745990317 0.561323942356602
-0.784231466694719 1.25355090365162 -1.29696704331540
-2.06917468453380 1.76837568109417 -2.37880170026741
-2.56835215747058 1.33123915883888 2.17825390650869
1.80962023297572 1.00398234518843 -2.05300639213065
5.715166930093197E-002 1.08842055369513 -2.17459480348424
-0.689051939795484 -2.26874413236795 1.70809008538857
-1.08066567328400 5.395198058464949E-002 -0.326558914745049
0.337306089436127 -1.16496571520107 -1.24900497269754
-0.225823474584604 0.572962596579223 -0.596858310032203
-5.144778163833651E-002 -0.311967197789020 -0.606711454872144
-0.429240809564581 4.344545243196345E-002 1.97932008913400
0.794290603838962 -0.556193268772576 -0.653005057146006
0.860751851693347 -0.654183038723436 -1.09750973832669
-1.78593037667411 -0.194684873446988 0.497509327854447
-1.04054280717002 -0.250983674504253 0.844685308299838
0.425698302529187 -0.650531272524296 0.691344902509747
-9.272470498732745E-002 0.357042696430243 1.14474961498142
-1.51795659009088 -1.30195151764051 -0.708703230115013
0.160763582693951 -1.70729034342171 0.909511781961336
-5.727864092539652E-002 1.46013321597424 2.01167824220193
-0.469331672723255 -0.136055549151918 -9.620137098137689E-002
-1.32077670163580 -1.71947663431936 -0.188736184677490
-0.173531701677192 -1.29290642141350 -0.190097458507644
0.502446272346009 -5.536907796556626E-003 0.121892221464775
-0.470967292104516 0.503169391092032 -2.223178373284692E-002
-0.670810046479533 -1.10153437996653 -1.70729852149138
0.753302641516900 1.22208408893406 0.802740684952117
-0.399804906474463 0.585723546030854 -0.960933569419623
-4.881156109816103E-002 0.475519188046056 -0.344727003498235
-1.78982759728936 -0.585467866787425 0.752982463345360
0.723451237507138 0.228856882771401 -0.611329505910041
0.321375501837124 -0.220495122244492 0.899964479981359
-0.179406564940897 -0.800808528835499 0.198982195254792
-1.00890168113556 1.20108017984203 -0.792693277268732
0.161328856696357 0.887742493700356 -0.354075889190337
0.372248875608039 -0.424337997371767 -2.58498787571642
1.10505298094464 -0.673433135340383 1.18429760914939
-1.57567150807775 -1.10111443795202 -0.197712586107805
0.277111241690176 0.131273470312728 -0.659807049849487
0.168012260232186 -8.109216561764446E-002 -1.771880860129765E-002
0.540495954462842 -0.453615685802990 -0.367887361125014
0.881698099786932 -8.343572874680792E-002 0.440567900692227
0.126711798851556 -0.214356715681232 -0.436549624030500
1.48499970164328 -1.38661803510682 0.814356928022973
0.360080305105152 -0.176896917066806 -0.184510537406650
0.765670788709027 1.12051633023594 -2.13298905459137
-0.916077402211716 -1.03895573007113 -0.420977183798258
-0.178799667918683 -0.467718074498631 -0.193732856177897
1.42529652295574 -0.394230680633119 -0.803251034915763
-1.23442222643117 -0.553758306631410 -0.947288272625276
-4.963059502184596E-002 -2.27248926098035 0.930340215852775
0.214836087970595 0.211802204722760 -0.559391981407699
-0.210977951478052 -4.640541147509732E-002 1.778386656804563E-002
0.754000493493324 0.871031986227781 -0.646470125403991
-1.07500755997782 -0.650002652902756 -0.554597141039373
-0.969094299600054 -0.423381762713381 -0.212992125617301
0.123946057454094 -0.117385027936411 2.59999448749967
0.204410365354266 -5.672274279534906E-002 -1.25511557611211
1.01469741625996 0.191597006722757 0.899142161655357
0.930330247138118 -0.170384762417345 -0.604594053806770
0.931672774169315 -4.583094740816128E-002 -1.82566690251801
-0.335282580137109 -0.992040997866711 0.912722743358165
-9.634233775634581E-002 0.437639114675244 -3.045400405346724E-003
2.53196949685502 -1.93610382396734 0.836508719891955
-2.591396390999825E-002 1.66329966942961 1.71849488707759
2.898915274311798E-003 -0.140261186028387 -1.494535570223634E-002
-0.422066917982352 0.656548237008749 2.89380301290615
-0.256834301676830 -5.187938572651367E-002 0.292555900281314
-0.209272181220221 -0.997796397108802 -1.63934259429555
1.22628051739953 2.13458724469441 -1.33090077402162
0.286515462845621 0.877247015058728 -0.594574485769169
-1.44360003579618 -7.311847924050835E-002 0.135401753629366
0.636092919801380 -0.451017740089731 0.801979351640338
-1.548436464801995E-002 1.025570880048536E-003 -0.836877546260722
1.37762025580384 1.17996102518845 0.573309541347874
-0.451457280356314 -0.932865161985366 -0.576659521572583
-3.559486717907646E-002 -0.253213152673303 0.353514882774444
-0.804780364887746 1.34276315902750 -0.403205997168033
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-40.3191951837124 -38.1016032083961 -7.30989095534257
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.913393634892139 16.2939949958184 -12.3322926357077
**************************************************
Configuration num. 450
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.201909948282644
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03136525267625 0.420833956254226 -3.823187739903894E-003
0.826416406874990 8.98619038240152 -0.138482623426427
6.315169650073101E-002 6.844634168130984E-002 10.6860056225659
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89230132330014 3.84164752494674 5.694115332854499E-002
1.42906284659072 1.55017785407273 1.40329675006384
3.81079969623448 3.60494915266464 2.79092907574511
1.63390849534674 1.66295085853232 4.06386929670117
3.94884768986643 3.88709875009390 5.36425572829100
1.71592417180211 1.79339778420689 6.74056926654914
3.83597082609612 3.73492768802170 8.06422075392210
1.65214003042214 1.68865279076959 9.42698213578978
4.56557505700450 8.64029353295610 10.5453187140772
2.04558565228731 5.95739416550478 1.37333256881284
4.06677811233765 8.13838453577782 2.58871804768776
1.82972912716245 5.99229623675882 4.04394370746862
4.72314642544214 8.62046598690288 5.21790136985768
1.93641878456272 6.01886440346210 6.63489269266623
3.94298504954207 8.05925617597936 7.83312891263508
1.92243086007114 6.10059355059023 9.46540103132530
8.80159466285391 4.47433633541703 10.6150123437534
5.83692897216925 1.51651626546114 1.22755548115408
8.11246889681922 3.79560612572775 2.57740092581898
6.06651290461943 1.82396119417178 4.16228591858677
8.79870673314525 4.41767270317242 5.27834812555221
6.09643309421183 1.73238921818524 6.59200614742180
8.18668503154892 3.99329857089003 7.90418841219088
6.13338067172555 2.00525679693658 9.26220319428241
9.31593271590618 8.87226129882792 -8.991502600940071E-002
6.12527553499217 5.87761108536842 0.949963894275923
9.09121354156203 8.67663074629889 2.62947701461136
6.74277002655032 6.54733140603092 3.69273928213180
9.44108044903666 8.94544312375798 5.36425311858512
6.13472022409405 6.05617156143201 6.28058228129186
8.94248903135685 8.62462304181200 7.97157616468770
6.69738536863442 6.67442614430883 9.03112581765003
0.736251041636137 0.779669725440006 5.45073411801193
2.93047792341930 4.46104437043956 1.30946683576276
4.52682190389008 2.68245838777656 1.36612558046306
2.26685426074983 2.30343739553069 0.107968347282817
0.863191163939257 0.820999135965623 2.87277860148208
3.03555755006320 4.62573306610799 4.01239220430007
4.60517866655218 2.70294684454956 4.13083908248879
2.45489046346375 2.41508192380531 2.80816272333066
0.489675678654735 0.704515629074437 0.173375048389766
3.01641088999954 4.62784178696585 6.65589789705107
4.66285220406359 2.91017206372752 6.72583884907143
2.36913244640131 2.58955687914102 5.31900787306502
0.798888820624745 1.26307190305529 8.05333577840108
2.95521148163537 4.54710965294444 9.51503156792203
4.55833580471883 2.81191257608261 9.36610551203487
2.54154667467884 2.55776924266387 8.08860488520622
0.999047311899839 5.10839100445303 5.31216498868714
2.72047507300540 0.198877502476771 1.38242701477746
4.97476279365482 7.48520294710919 1.16163816321296
2.71829581698982 6.78906478535509 -5.166110853365147E-002
0.987047261083187 5.44981921562570 2.66084431224784
2.81263832576503 0.237693394058062 4.13821120757474
5.23510436492528 7.64640351392639 3.86571649547356
2.98995213743432 6.79772450207228 2.65566515927172
0.979759608864781 5.10973700826453 5.408908468194006E-002
2.85145676907877 0.333512305133318 6.78495233053839
5.15005064602229 7.52901788349025 6.54083839420838
2.74764502246378 6.71822771777704 5.36770145252478
1.14710048063539 5.26571067813104 8.04767837461216
3.41481192718957 9.10338343147508 9.24419945626552
5.09736787448010 7.67002330603158 9.12870988104938
2.87267412351694 6.81135187760760 8.01638182263001
5.18517340501540 0.713312203071086 5.52352718650286
7.51603565193403 4.68747398499079 1.08687632390658
9.28323713991501 3.25994360335550 1.40600852669316
6.66632867617506 2.46426039058223 0.101212043050774
5.48892209165355 0.775114722149063 2.79097560601640
7.75357901625173 4.97614712061078 3.83550384354126
9.20452355161436 3.33753712870474 3.97621958688620
6.78941043140273 2.74485849936807 2.73733263569370
5.04941228297288 0.689864527456307 10.6071321247149
7.71764218134079 4.95508705312198 6.52244802422684
0.326986767511963 3.06529928640495 6.64411845490185
6.77761742227407 2.60516062738647 5.39643715728150
5.44388774599036 0.927288156098118 8.04063165538128
7.84633012849486 5.19145676451466 9.21882271622450
9.28219326137334 3.46707290293108 9.36782855035619
7.01669554775459 2.84461319862819 7.97524696957586
5.21757021976509 4.99521711561671 5.46657737804728
7.82607073884815 8.95205281856575 0.756052712774653
0.911718196925544 7.56367399605322 1.38424670397738
7.00642717646383 6.93165631834351 10.5587318836357
5.97061981151614 5.90251257818284 2.52789610275887
7.59402765715558 0.547821421675949 4.26324892339292
0.872736672622442 7.44605934773567 3.93723211818148
7.58608874585108 7.69760971339857 2.72008507930305
5.10014705549032 5.03624480308879 1.798912061929926E-002
7.59082856953185 0.493276996147371 6.72122729881740
9.59741630568546 7.55026998482368 6.51296633157733
7.12302153433969 6.87004329959560 5.24046959163231
6.00394524939088 5.79264526306469 7.87574689222756
7.68702082327465 0.732146936979945 9.33175114107996
9.68311572065242 7.73262384850554 9.49477788459342
7.46153337037615 7.83353878656101 8.16687526368228
7.30602739406183 8.18729110675784 0.375609350242146
1.36057760968039 4.30615440926041 8.06374180095432
7.88180860457252 0.889534092544968 2.11134180414057
1.35700721242026 8.37918056762111 8.03760809033349
4.98501807637538 4.40114937885469 2.61843375927082
4.69299810404137 4.81552237363691 8.31370759312629
6.90229601370023 8.67592786268901 2.58428176333911
6.80107155475366 8.86530154964663 8.11456326343851
==================================================
Total energy (eV)
--------------------------------------------------
-740.755668137110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.641015587456147 -0.800056021916784 0.118210364053545
1.14195123394976 -0.429330493223888 2.07222105470154
-0.786763148902015 -0.333133201566898 -1.83682404235894
-1.29864453076795 -0.131296487401034 0.388044297334026
0.105197127393750 0.165663706271877 0.645149652044466
-2.07731265675634 -0.937633944036713 0.864858324460035
-0.214316268872693 0.314889905830835 2.528579368136052E-003
-1.43404383016503 -0.453179539117977 -2.03243000874129
-0.248245739072499 -0.675377124173547 -3.300216508348915E-002
-1.23333027649820 0.796787296073188 0.576932214833735
-0.448656340570778 -1.51300948121198 -0.762155484464372
1.52791984584269 0.112953703579640 -1.18406643187757
-0.182019551092896 0.387539681218063 0.786026016054144
0.144808540994445 -1.738550067451580E-002 -0.734836002492957
1.34260518512685 1.09393883747344 1.35370293620412
0.598163515319522 -1.42281996241158 6.291148365925769E-002
0.861734842716403 0.778089543186331 0.318404421287157
-0.787363541024283 1.17327605188307 6.941811159043099E-002
-6.018643307175645E-002 -0.617036389510876 1.52176590331576
1.36118306515967 -1.32388616786086 -4.02787686888121
-0.533565094553677 -3.935096330001348E-002 -1.51820463396682
-0.903102583878684 -0.171735999928928 2.66122710937869
0.884099751122442 0.533726642997592 0.502558530167816
0.346917555788308 -1.15277096126369 1.92597401277881
-0.529929117307492 -0.155913115708496 0.308501584764808
-1.22653138338532 5.290301098325071E-002 -0.222359868864002
-0.328322672172433 0.174888795751110 2.85379262149736
2.50345286876782 1.60787373822174 0.790058087592413
-9.116408645227440E-002 -0.677097095581827 -1.72446970105518
8.175083462812796E-002 -1.37969412617527 0.716954185948134
3.04816097620419 -4.130336352680331E-002 -0.208401221963419
-1.07582600902696 -1.28325812751848 -2.17697887889921
1.28888136921662 0.756199179513420 0.576829997170486
0.969714649336916 0.243458527752642 1.43079564365403
-0.591304679256825 0.128404646872639 -1.06292363401462
3.718826521153305E-002 -0.551927117668042 -0.765704270650469
-0.926448555211736 -1.03529362107420 -1.60383608045182
1.22816024354445 -1.16881252308292 0.602589987139799
-1.12804382153447 1.52333051443260 0.566916830579294
0.783704731333629 0.891165508674456 -1.45338948882514
1.60434877773027 1.41198845931873 -0.426135391422040
0.180132138297529 -0.886609248963443 0.461039927038393
-0.198326986585920 -0.335838428669918 -0.493949075333939
8.050365218194679E-002 -1.75811632621679 1.60163734494498
0.141714884370578 -0.650750076371900 -0.255952095589203
-0.272338684881569 0.283896589685582 -0.877517263378043
1.53725017481036 0.445344706531270 1.42420881661102
0.856006553295700 1.03418869779931 -0.318510298169999
-0.563090544408716 0.399055626903468 -0.404058224151649
0.108819098050677 0.250960661007107 0.410554864221105
0.343258005921722 0.499045369028412 -0.352390598306697
0.422131817505675 -0.810002405139840 1.54820481490422
1.39424948630685 -0.602723834367809 -0.450340648257753
1.03384623519846 -0.635513424808428 -0.196534078727645
-0.458959713263940 0.282803935257927 0.327299828242327
0.356186146509040 0.670558923483025 3.413488486605964E-002
-1.80002269036625 0.453451636991020 0.281882958250065
0.841878173626779 -1.38616827695779 -0.575014202640954
-1.96765233352381 0.916986317989216 -0.709220845808297
-8.818822723603585E-002 0.406949089959853 -0.846169796599784
-0.574365259114556 0.409536211086610 3.381898442449088E-002
0.478857100769910 1.09299576508612 0.570053416157893
0.413075613513405 -0.411398505318248 0.105426350162521
-0.741447422383906 -0.325438755926268 -0.767109780814222
0.845178085714121 0.327630634957467 -1.34485108651161
0.645252217170634 0.764277538786403 0.526161415193488
-1.56889296173060 1.64709354481572 -0.501729732134607
-0.305632767314887 -0.804920576425045 -1.46424200994116
-8.517922850230587E-002 -0.125680486242116 -1.04054778512053
-0.295186408607974 1.21360975327787 0.172241410299258
0.370895138831989 -0.466375431740809 0.850597208164757
0.855149127621723 -0.333882235246089 0.163045134523888
-0.170237156820609 0.545962685481345 0.904881261644983
-0.245662301512614 -0.228558185404304 -0.140705759606120
-0.124886335381985 3.187143480474537E-002 0.634678399611464
0.591588764630954 0.327170355095523 0.534298936782307
1.56120786013309 0.648726989997702 0.102859312629335
0.169338251175817 -0.653613802918322 -0.578767694750355
-0.331052629876522 -3.442752122982126E-002 6.652030159953727E-002
-1.74496138674326 -1.07610783954201 0.680949361649914
0.505209221598039 0.858176764311088 -0.826709852003880
-0.686969045906559 6.556575539880970E-002 -1.73740349746839
-0.273965843365206 -0.234806085926762 -1.93056199443943
0.259121418703931 -0.174240380013444 2.52205828919443
-1.02983890929670 -1.76595727008207 -1.69752155973285
-0.960508757090394 0.525262060807560 0.334354645352308
-8.417090967659133E-002 1.16413592504157 1.82965033728005
0.150439204038546 -0.461827547098159 0.437988180140083
0.565117654118197 -0.294446741779720 0.303258296708976
-1.80116443349720 1.87440450798090 0.324984934151843
-0.113536936295562 0.747381759539880 -0.528228860919557
-0.412582336862982 0.409479173847669 0.257412056962583
0.658182460076776 0.470730308527219 -0.166562184543768
-0.964705116301194 0.800530660877473 0.530334536600597
-0.809016714743306 -1.65964358871964 0.864187375354698
3.703198107342847E-002 -0.473371938590853 -0.417770771222363
-0.513210171747470 -0.201886818835619 -0.234420817456486
0.369730584888322 -0.118890687884971 0.211449907765638
0.787191041250393 1.09426957262796 0.613097942653860
-0.518321081117324 0.603934580494405 -0.921630904300789
-0.564082115196719 3.410679630664112E-002 0.424888707332542
0.152481367571480 -0.179163198276640 -0.511827515805502
-0.131912826983845 -0.396771543601820 0.797004928426198
-0.711664573068103 0.354209568324600 -0.560611963601920
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.7629519202888 -37.5610431006336 -19.3053052927099
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.34630139187171 28.3908584407172 -0.724325711398200
**************************************************
Configuration num. 451
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.201909948282644
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02547503182808 0.418593528436389 3.285225424305069E-002
0.825259598443115 8.97254942798325 -0.119911338639292
6.317626456801316E-002 6.847296953805335E-002 10.6901628268795
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.02656194217253 3.78195720750105 6.431331039760801E-002
1.54988461405287 1.56651684375765 1.48031179238162
3.80758815080119 3.62732770087542 2.68715739808191
1.60088707749182 1.60790073263272 4.13627672661062
4.05869091816378 3.91322445800575 5.38546774816793
1.68558043749077 1.71674465176142 6.79565751095226
3.88749318401931 3.71784283769214 8.10849998367821
1.50062669718767 1.70406194777753 9.40874696922343
4.51722464820378 8.63938534073054 10.5645831237242
2.03996573211428 5.89129315120667 1.43599256898048
4.04601088951079 8.09144524679321 2.61010607136577
1.91635233927807 6.02167610140362 4.02162253169029
4.69897505060353 8.59388694043118 5.29143463106554
1.92625308501345 6.02720246083083 6.60513766369007
3.97351148409527 8.07643806248417 7.95526847087587
1.94503450437044 5.99747782797025 9.54166736232903
8.77360175419211 4.35761848478285 -6.786084944937122E-003
5.80999047272896 1.56123031057058 1.22517184497932
8.15798763758563 3.76618174599038 2.71659853419213
6.05918605107159 1.76993775997498 4.13863847026780
8.83346260798166 4.37017014803507 5.30564227923433
6.12753748559662 1.72406908541605 6.73029321295563
8.28504296777620 4.05813811776959 7.95924843447203
6.19056057634318 2.07483089594130 9.31159830007386
9.34054601089505 8.81023302288677 -4.405672733040573E-003
6.09782597300146 5.91516414691928 1.00686883024949
9.07013042420186 8.69326784417640 2.71243567695971
6.71684710428142 6.61348334579092 3.71079252866626
9.39301595798575 8.95443446216135 5.36685561721567
6.20406584447083 6.05411648925072 6.31951640416176
8.94317511943221 8.58500803833828 7.96576222111268
6.69011411993316 6.65341826652561 9.07939299650497
0.722815614394223 0.792038496132223 5.52112950038582
3.00749128203948 4.43398355746784 1.35307475999565
4.48625915444815 2.67384227137532 1.26179521641497
2.34229064415578 2.19310851528440 3.590285116623548E-002
0.803561842584743 0.844626334684444 2.83010505100240
3.15331055817062 4.62473611778074 4.04444402659616
4.47589509894917 2.75807069566674 4.17196758496986
2.50298086414518 2.39770160981541 2.78660257826960
0.575462845136318 0.737183188142232 0.144927904711045
3.04708698776552 4.57505827477510 6.71518150673072
4.66988405252534 2.84953933694050 6.72584955514479
2.38969411326834 2.41603755838623 5.40821003866865
0.833869077639842 1.14613620872471 8.08752474101412
3.01434848384505 4.53132639579788 9.54083794405048
4.63859266407287 2.87603320248101 9.52307904585279
2.55094378963902 2.60246680801133 8.09346683166595
0.992924313006801 5.08058829795898 5.33241481311988
2.75572988517834 0.243342230793173 1.41283635864366
4.88792281486780 7.50088024625757 1.14500964927058
2.70148351661092 6.76224283841923 1.989363988383593E-002
1.08127567731327 5.45408390098488 2.70192785826729
2.93594845909180 0.194574376271673 4.07489082452848
5.25454077476101 7.57312326102325 3.90485656726708
2.99530931759442 6.77674474733723 2.69118357991220
0.955204420603298 5.05186571376367 0.149099510478279
2.98903922053707 0.296213362257488 6.69228177857926
5.10745223768109 7.50091015787932 6.53210205853731
2.69784071947378 6.80682432404711 5.35123056385410
1.10390037263875 5.33826685115182 8.06114928309835
3.44743430454519 9.12807984088206 9.24466766132440
5.07262238709619 7.63072116018403 9.17476212147413
2.83994426009287 6.78316708740730 7.94780112430509
5.21400142319981 0.732849827830402 5.47793227931059
7.53573550685040 4.72369315325188 1.17488492106154
9.22545991314676 3.34353480629611 1.37128058800537
6.60427280914094 2.47674117934233 7.648810341197103E-002
5.49872330373442 0.760739894443082 2.76164136205083
7.76104931725008 4.93730637847839 3.86692792249556
0.295749371590959 2.93781129005220 3.99935710999675
6.91260758541353 2.57879186911287 2.67857426590315
4.91070626941299 0.612866918911512 7.363522176771159E-002
7.74817110396109 4.92273796566083 6.53441234580498
0.385867837252578 3.07436982042825 6.70369200498894
6.78085232646443 2.63503622752787 5.42632081234775
5.47741572339953 0.933264654934541 8.12189889618706
7.89137810562873 5.24372997109764 9.18066360235394
9.19580713113230 3.41507508267540 9.34535860558442
6.92570226764524 2.85065313455783 7.92440932774628
5.27627143887773 5.09551452105825 5.43473752220023
7.77824925309407 9.02109124171648 0.684101220457576
0.827622268662075 7.45209466579086 1.28666038746101
6.98973153034355 6.91378349164197 4.154221153205493E-002
5.92281953946041 5.77528446779990 2.56233606257960
7.48048130769659 0.514060185679664 4.27447322953077
0.948674464113650 7.56422828260717 3.98783290326520
7.52158608992039 7.74413200540466 2.80027435176283
5.19077066258042 5.04137785106591 5.340227007338596E-003
7.50841228442156 0.672566867662171 6.80978125985226
9.50176062071924 7.60708502089896 6.47836069436370
7.19262015118860 6.84341402167942 5.25041523379867
6.02182672594838 5.83544079451536 7.89141598960290
7.58000516046253 0.761617425663944 9.38469275154066
9.70012471703387 7.63270901476617 9.62439746349740
7.40113998359668 7.80736442969694 8.14691491925804
7.29945955432093 8.06972339513314 0.461445288274956
1.59763083756453 4.40415837028626 8.01682001489015
7.79832257647039 0.886386495923908 2.05348896643428
1.32489401414053 8.37883635370582 7.95490963567748
5.03720439214141 4.30726252158438 2.72897136320135
4.94379305286026 4.64914305906569 8.12718698959698
6.92295557226178 8.73917273902970 2.65367803692517
6.69259571903388 8.94639363312556 8.00676255969876
==================================================
Total energy (eV)
--------------------------------------------------
-740.977291140505
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00858389328602 1.42524964562108 0.131542229923319
0.537171772508134 0.386098109891666 -0.983006595098478
-0.503979500728170 -1.08397954931954 1.95052197834270
0.678792639209916 0.440323780610613 -0.951747662547642
0.106814602634361 2.952812572489222E-003 0.653257947693353
0.303946924053232 0.626235870337928 -0.393268763127177
-8.347747764580937E-002 -9.607841082471413E-002 -0.992087017348601
1.76995130817645 -8.408914774245554E-002 1.89429523610673
0.352832765999735 0.288535733129604 0.593105367751365
-0.393562250911303 1.68864104696844 -1.57605225409272
1.12360712215022 -0.653370277027181 -0.912099260325845
1.62097539024760 -0.236366135037514 0.634603626137488
2.07489142914454 0.400661899156670 -0.937369892833383
0.459733909981644 5.537664344174634E-002 -0.272825646123966
0.327154444373456 -0.447276231512181 -1.61426479374759
0.210976532906748 0.386795971505840 -0.372555159276549
-1.56466059052823 0.960233701568754 1.64754183582045
1.073897826147929E-002 -1.07533074647504 -0.206062725129279
-1.01553073144107 -0.216796315621388 -1.82105935544279
0.200071335889069 0.278534919818043 -8.142229186711725E-002
-1.55836813425570 0.545372691954245 -6.131438615692859E-002
-0.891790896801796 1.88298080927569 -2.38624864076219
-1.78474240228308 -0.599177970030979 -1.08064186052305
0.589180077823660 -2.91919785179459 -0.180067073589293
-1.17026718091979 1.58794433815422 -0.752156116310119
-6.912649133537527E-002 -0.623769729750806 0.138104128751836
-0.113066890330839 9.954216161664388E-002 8.591493150528358E-002
7.608950830539342E-002 -0.571983000573100 -8.910046927360232E-002
-1.45620360460641 0.207659680555434 0.235774628395904
0.285883212747589 -0.153715201184990 -5.538582128018803E-002
-0.886923886254703 0.860629673122093 1.34028392710556
0.466106115536331 0.266614663209801 0.276116375109606
0.330069498722742 -0.468619055710727 -0.440570933412326
0.378350684923231 0.828217497208462 6.150667863213870E-002
0.221582647064930 0.216588040742283 1.53954028368891
-1.02437021943095 1.02731422653551 0.121532595979199
-2.395940979037416E-002 -0.552897665312035 0.502850420531280
-0.950250808932068 0.381292449864768 0.278325173464941
2.32390106772220 -0.805882295795935 -0.534611707087648
-0.966869785474970 7.674728546582013E-002 -0.694957473571602
-0.545419743213945 -0.415679126519709 -0.448355837190199
-0.283834998622408 0.603282715313751 -0.786465773125796
-0.359381817855162 8.762290493151507E-002 3.924973238943990E-002
-0.478310213448547 -0.549192009549512 0.153559546429098
-0.604205285263115 -0.440861434020651 -2.02176448846161
-0.203320692445080 0.847845228489463 -0.854469221044967
1.00607906351127 -0.931599008751719 -2.23252753528149
-0.596129569128740 -0.663481052361416 0.323464221429723
1.00205328605787 1.74765328934149 -0.771907900862286
-0.899603887317907 -0.259723649818513 0.993364370559815
1.15476967988435 -1.52811658400807 0.940924604859169
0.738096866096113 -1.51324759560422 0.911945718178285
-0.331875970100317 -1.12135523705446 0.374396934389647
-1.65619228196700 0.616266563565514 0.187567555341767
-0.864169489793479 0.462473603668595 6.870650766640989E-002
-9.534477981555228E-002 0.538813806039289 -0.107502146495111
9.296979202265737E-002 0.583110381306369 -0.980320925824093
-2.38108041321477 0.337989121330383 2.56504995163321
-0.371593056160817 -0.298677085665178 0.181915611205415
0.268670534561685 -0.749119138532547 -0.207397199843254
0.984499852849371 -2.94392327515902 -2.052221744756231E-002
0.224338218945342 0.211951853079240 0.226425759931646
0.967137918767108 -0.523807933432302 0.997559335886991
0.588229254717845 1.28791593936545 0.564599814891727
0.434773836572812 -0.259979680504969 -0.586052911365852
0.292276530872088 0.754420313819454 -0.594445235404622
1.13728401648837 -1.11322830107235 0.975610265892431
1.30579351166218 0.757345828353965 0.760297754384634
-1.09360569372408 1.21986206835933 -0.447903393508757
0.327656319206938 0.644150315442209 0.590263837432607
-0.163558765414648 -1.11630092343441 0.220560796363659
-2.038921951855397E-004 1.02678960587784 1.08655615974529
-0.398134855416650 0.463347931055000 -0.642799044788591
-0.283083381156282 2.740512040049622E-002 0.281366864742446
-0.241377951713236 -0.462029693990040 0.312344392869550
-0.349825812053797 -0.961778550544548 -0.884444562730846
-0.972502622176098 1.81586674208650 -4.109974258054308E-002
6.949859847967198E-002 -0.689866608883751 1.09434598618245
0.300755494248097 0.339633607820815 1.34890523546832
0.632659362617148 1.11147700782042 2.25205108613431
-0.444012067121958 -0.713168140782692 -0.547139570254371
-7.688221341017805E-002 -1.23468715911299 -0.448989152217966
-0.510015576573466 0.682711207707301 2.18865795600305
-0.410031568496108 -1.18432040695793 -1.89915986879195
0.334004966857090 0.880894713515407 0.865296423212201
0.619666293979175 0.743887124039889 1.07105309622819
-0.575190367822928 -2.264840628295985E-002 -0.353178181828929
1.86097021421549 -1.34847197790162 -0.647480867929444
-0.316508540544198 -0.474291798514863 1.099962747454897E-002
1.34731460207071 -1.36070619748890 -0.980168659130218
9.247710344117888E-002 0.439370786803405 -0.186003968179744
-0.450726253459637 0.626672435980017 0.363379725100998
0.161035101623666 -0.216846486306933 6.676944205596801E-002
1.50586941508039 -0.564093581847686 -1.12189307043471
-1.16743885533553 0.123615310600542 -1.11585894863683
1.61759985814025 -0.586722773840403 -3.209222396231008E-002
0.111942179127541 1.39766206568680 -7.756269945982010E-002
-1.04303071739751 1.19051757147611 -2.786840666762041E-002
1.60402920491852 -0.299232113591082 1.50995091948331
-0.229740653410373 -8.525977497337767E-002 -6.576297623832931E-003
-9.244835432915104E-002 -2.202143697740423E-002 -0.381793637234987
-0.705329657160404 -0.312182506361693 0.388992380747486
-0.749869029709121 -0.269967515877666 0.246826931196643
0.172565729994400 -0.667484169580046 0.646128014198809
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.8424364871945 -19.9982654628671 -19.0772317338553
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.78310311423271 21.3081271686312 0.867081089184203
**************************************************
Configuration num. 452
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.201909948282644
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01579662056253 0.412668680339355 7.570780444860106E-002
0.823897110695765 8.95641824036651 -9.691547315544570E-002
6.317966710063855E-002 6.847665733938757E-002 10.6907385751932
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.99693315976997 3.79508590668314 0.103723698099260
1.59770880227337 1.59720716696165 1.44387690836936
3.76809542405142 3.56229323508659 2.72812334816303
1.62444701851148 1.63747532084600 4.11002406705585
4.07142369339576 3.99297762338976 5.38323741736042
1.64511421799156 1.69771145118493 6.77549317686239
3.91587668068419 3.72646197128056 8.03199065840897
1.54358314243024 1.71558314783296 9.39718287356536
4.47007964349389 8.58885474129195 -8.911323010019817E-003
2.02946757556122 5.97588374965472 1.46853784016339
4.05401618966173 8.04316873685695 2.60055316870730
2.02619985558711 6.03013809541046 4.02050084266112
4.69681374473828 8.64083139618611 5.32633390977093
1.87030002630896 5.99630774053437 6.56498130834960
4.00810902221500 8.08615218965498 7.95764035693095
1.98028635812914 5.99882875819546 9.54827421240586
8.72355758026726 4.37434813942264 8.140204236381250E-002
5.86895346881651 1.56693329815264 1.23573016365176
8.15822846107558 3.79297312467135 2.72550426869997
6.12666998677425 1.79172410307357 4.09740227108259
8.82925043465783 4.35621279360972 5.37804476470006
6.10696413276648 1.75155441235398 6.73879766016236
8.22136325302152 4.08624806213964 8.00197121023774
6.29050006955008 2.05588399516124 9.26128298313852
9.36291113975214 8.82532603379635 -1.498005257751488E-002
6.12395407243467 5.91286002329989 1.01446936851725
9.07223990940549 8.70218022689819 2.84722003662313
6.68191898807122 6.58346880016892 3.80716941814221
9.29304549118251 8.98849305914791 5.41539105536316
6.18332338619171 6.07277969142488 6.32475596496046
8.93844588428669 8.64970939436344 8.02806288707596
6.70463454371257 6.51421636080513 9.16665319348987
0.706066424807440 0.816684118747570 5.45744500283787
2.97475500976807 4.49528315549179 1.42438183611993
4.56010952189053 2.65361129474682 1.38924122466043
2.36748584527551 2.25918357397575 9.653135648453827E-002
0.881165810753215 0.846509935402590 2.83200209399001
3.07786388318344 4.64039529995372 4.06996462544725
4.59522578661058 2.73018986215033 4.15595401874793
2.45189751108770 2.44996962168105 2.75876137213545
0.526452107568431 0.754456689696274 8.075288137531067E-002
2.97641642538401 4.60310903787401 6.60738215105783
4.62450286489616 2.81401209651704 6.78216727274770
2.46804215221000 2.32980373994029 5.44991216046504
0.763226615205459 1.11355319932331 7.98116544653156
3.08069190659466 4.54109932679703 9.45580942195785
4.75543744382190 2.84827478038154 9.46755744359194
2.51983168324274 2.61069839378885 8.06872155018802
0.926425173256819 5.22610563034446 5.24644067642127
2.79481784682139 0.201911910795028 1.47837608341146
4.90805819486077 7.32084105105990 1.18543994402010
2.79509502341969 6.61766340714885 0.151473604514797
1.12137921352918 5.41067033236352 2.75098297092213
2.83189429590909 0.193371830349544 4.08933280138167
5.20712932999178 7.60670351437799 3.91530658568080
3.01576827733957 6.77310095050936 2.71732146605831
0.991085520940577 4.99753924328149 0.179441456338923
2.87144828382943 0.318473993079298 6.85288023114327
5.06448415398725 7.49478170790087 6.50666025420397
2.70043011158187 6.74006117885526 5.32437773827263
1.12287419191975 5.24920802713648 8.03370727840525
2.65426534412805 0.183060618966989 9.46559223431528
5.09907906515237 7.58978580332811 9.27557579969532
2.88735521901559 6.82276051807509 8.13923149953785
5.35276975026390 0.665639647600334 5.39944692079892
7.57053999620219 4.80255168385989 1.24607915370895
9.21143552491113 3.28688635129161 1.48274884116383
6.81865885748567 2.47711403907905 9.466452281290672E-002
5.51472477979540 0.749095861887417 2.72878046569888
7.81430240372468 4.99860058005125 4.03615333938077
9.29328338936242 3.27263556938684 4.14047261805574
6.99939823017765 2.61431551319954 2.78749315358831
4.86897771639897 0.675949273851070 0.180323638466789
7.72858770163244 4.94881185076715 6.62679692262249
0.326217378562651 3.06279865264917 6.68174267751804
6.76288394410797 2.57054292696759 5.44354294456650
5.48048972679941 1.01140509870389 8.17958913939108
7.89935958955197 5.17016515921449 9.30321146848581
9.15003952761293 3.31392083087612 9.55054077741507
7.00751545761342 2.93027573230801 8.10065714171218
5.29598027473205 5.09373374762863 5.41497217602435
7.82470585976654 8.98739135747182 0.758882245990915
0.786987844680661 7.52082484026056 1.42705201305120
6.99681427699391 6.87528225609957 -1.438452604258626E-002
5.91632869811711 5.73480744322866 2.63613562974201
7.40036337319654 0.512262875859896 4.36894823337579
1.03236625357482 7.63925054702401 3.96521493852557
7.57192295291091 7.67519433074146 2.85249398472213
5.25460968179068 4.97233926193720 1.013320386162232E-003
7.60310620238892 0.714400643823886 6.79079688625786
9.43158670910359 7.61888732614193 6.47175544879887
7.19075475842441 6.97256002717350 5.33215569919601
6.06727551559915 5.87103349052369 7.90094955232975
7.64642821811080 0.744824850189314 9.34074372825295
9.62895950434684 7.50236656941005 9.72506432127228
7.39979711175271 7.83706051369395 8.19369381914746
7.29962319737478 8.27871179320104 0.312061951502751
1.48601481693160 4.28813524800233 7.98272959120695
7.85131838979796 0.806432978780139 2.08406564791691
1.37434922770649 8.24800205960868 8.04977904880505
4.90606982329032 4.32664757278799 2.61179325029035
4.69241196657591 4.91019102668902 8.17828307504979
6.87716310306841 8.69299043805122 2.67428622637168
6.85076443972788 8.72177680008096 8.28093998728593
==================================================
Total energy (eV)
--------------------------------------------------
-740.905191421927
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.224901083400812 0.268122451975194 -0.806149926621122
-1.52387508649987 -0.192482901044600 1.27202800890670
-0.455892576937188 0.387020546413598 0.960447812802752
-0.196785386347060 -0.663790609440430 0.239135935461323
-1.01928667541302 -1.62683252523830 -0.648526091600562
0.146511039323775 0.424134091561770 -1.09355488961050
-0.940245521619475 -8.036019712738152E-002 1.69583299427245
-0.208921836897154 -0.610319955397110 -0.287269693641790
0.992637582725894 -1.65606090739537 -1.18084372871310
-1.80280940603839 -0.415867976629098 -5.136467133216135E-002
1.35994723573960 -0.517579345437034 1.41519224619627
-1.67510137969759 -0.346793125468718 -0.864760032916293
1.14563533668893 1.17645706122246 -1.73893792442743
-0.277414750403576 0.629518740309083 -0.307348799989260
0.387883763982208 -0.840672891173169 1.78360888259314
0.709214350406942 -0.284391061109935 0.459822161933323
0.683379238226411 -0.255619728565767 1.04090461130686
0.441572861416407 -0.406199205971551 -0.943308882428680
0.219150448225423 0.966646416135505 0.980359996753205
-0.375736124045783 -0.549685482093587 0.409632323493822
-0.697714341313510 1.89686712064877 -1.28559174496684
-0.817890745443885 -0.328669715980224 -1.71103726609974
0.388412394621673 -1.21505651485843 0.164674159503157
-0.353728776492330 -1.57040249312010 3.97808980057013
-1.12979471824080 -0.954160742368180 1.19370745467969
-0.955599818939411 -0.302972717765736 2.44459842734047
-0.154042428359909 -0.783334102743452 -0.424380999999989
1.40575849867435 0.466355542148780 -1.43336257480460
2.02011618054712 -0.919421230468869 -0.183263757683066
1.49199371200138 0.671699183877593 0.295850438571526
1.58283560918088 -0.797060972454286 -1.18032665243932
6.717765426246074E-004 2.10839477619366 -0.760882097827944
0.313676571514995 -0.529312610318268 0.236409950297649
1.90410960190927 -1.25241078154202 -1.06972019622822
-0.571938037447721 1.21787911287002 -0.879343395686750
-0.653590128438889 0.288058650418642 -1.00717948900616
-0.753273143760615 -0.432206852382174 -1.12707879109122
1.54971237021004 -1.88908212695896 0.392829848327045
2.039192802276369E-002 1.01585615861985 3.624527245749125E-002
0.249035343628014 4.080748881463229E-003 0.114647103611973
1.59277975436982 0.229619472194238 0.336960846165874
0.923877004146131 -0.412641836676512 0.400213667532442
0.745806624419494 1.00545449850176 -1.46029395558695
-0.521164829444866 0.347169260655011 -0.902239335668070
0.683058461648351 0.848573823718986 2.48883611502893
-0.870636068740766 0.246141146076130 1.21252430816894
-0.920945430453147 1.63250622073870 -0.109688191478967
-0.797749510149064 -0.412258001811937 0.876951165499390
0.110602220212365 -1.03653465266252 0.843107311650490
-0.921848249530872 0.149312305727035 -0.148348430256369
0.459563943270789 1.50710022525466 0.280004606137011
-0.635826185506110 0.415105316559653 -1.72413313089410
-0.114285182102594 -9.327432958363086E-002 -0.225022962589167
0.209611186468744 0.221413578175394 0.633717632923699
-5.695044334247661E-002 -7.360253767243756E-002 0.256294701866083
-0.220089263673436 0.324011703893829 2.980125956228735E-002
-0.332730781822557 0.630576463052521 -1.33346934555234
0.622781686375636 -0.897909409084445 -0.690125982424263
-0.836549587897958 -1.900463796724383E-002 1.18929338214376
1.59344194223350 0.986608038115810 1.98773282226881
0.345556096050379 -1.22348381641631 8.645653777368220E-003
-4.705556947800173E-002 0.464919364949520 -0.572783309767951
0.239194458654453 0.418764289412945 -0.309404971251522
-0.632392120124311 -0.130932614153805 -1.51246809491410
-2.56160168485528 -6.439767366813882E-002 1.55736186993671
0.136101864585685 6.470733956339211E-002 0.225121261575538
0.685178393489873 3.922487757408649E-002 -0.155659778234835
-1.59051415202175 -0.898221931768444 0.223994204124597
-0.244306201122644 1.30817576729042 0.175865920585779
-0.292855946930673 -0.893965808966282 -1.44330288250097
-0.403524271012234 0.501853748749540 -9.016864974327586E-002
-1.16912774323106 0.266365468500529 0.386862912648222
0.744703001433631 -0.258502253336370 -0.979285127117966
-0.309050188794350 0.271400251040922 -0.826181695784638
0.452430101595950 -0.147104900323867 0.830645668503228
0.306539492728528 1.18861969204019 0.179530456877558
0.799413408272047 9.153492069182718E-002 -1.09213840975951
-0.454816614815136 0.205008884536145 1.259999493919434E-002
0.825420018534812 1.10455047589672 -1.12079266210639
0.181235685302396 0.682647038104565 -1.62888482561588
0.175587359799580 -0.110961046229186 -0.205073565875943
-0.357314780325822 0.366082979098934 -1.64696595669814
1.48664056770038 -0.465862699230083 -1.40607938270216
3.718824773616154E-004 -0.395447771979444 0.699743742743052
0.885588808745027 0.657441379584280 -0.267885879067574
1.14502434967231 0.528263998077682 -1.40913764336940
-1.25695683733995 0.129289140678039 0.963740631876227
0.296183741276037 -0.797451750054995 -2.147847785780061E-002
-3.082166213995115E-002 -0.122472678398168 0.385890263085315
-1.22099782830964 0.130227529316727 1.40519648252017
0.915599412079087 0.480016572024858 1.05231742541403
-1.61935498821833 -0.821557063876228 0.400303015769911
-0.469887974932436 -1.02914091296476 -0.535557745067940
0.466072154433825 0.126235599859059 0.710820015088849
-0.348512998508039 1.26336812819029 1.642969693184162E-002
1.05796742175690 -1.67342790359049 0.596127725773037
-0.641205766627774 -0.285663056129684 -7.536453569206286E-002
-8.059169022470389E-002 0.926515403849650 0.107822363504103
0.849341738993034 0.998808612656037 1.56421306717729
-0.983064621535221 -0.209250498466238 -3.745907440709164E-002
0.594573592017750 0.675738247186997 0.417344766995514
0.119050035679105 -0.849285650441265 -0.626580471091952
-1.906045421225002E-002 -0.530593609790423 0.245756948097279
-0.906267763277844 0.314983980619161 -0.270383187499619
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.8861106705589 -21.7961540028856 -8.16857637098881
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.85206800706743 22.2995993722423 -14.1160501242342
**************************************************
Configuration num. 453
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.193983065852581
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99881533754347 0.411580728759013 9.969565868911617E-002
0.822479232550311 8.94011177413807 -8.129840855687655E-002
6.319822146147201E-002 6.849676729987544E-002 10.6938781900441
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97664987513325 3.79719481418517 8.976157803611033E-002
1.51035380858335 1.59226314365110 1.41493264540346
3.79129052323949 3.59064993110589 2.79228541890128
1.59994542154345 1.65686672188338 4.14133053495675
4.07585617097591 3.91421154445443 5.31647333798196
1.67987437519952 1.68801826154700 6.77136738127537
3.79103858713741 3.63913155093349 8.05436703099315
1.57791904911117 1.59108111736918 9.35788536323365
4.54967515895036 8.51632649731191 -1.188366767526871E-002
1.96562578458273 5.96583363396154 1.44919413628251
4.08877217439164 7.98663144004533 2.65558787505212
1.95357275746009 5.99573760899740 4.06671773648500
4.69487993032187 8.67542853480749 5.32673766760165
1.90922232918641 6.02755189822561 6.63631531252934
4.08125608231016 8.06495620721791 8.01452967434247
2.05057473620029 6.03743280508774 9.53056447792796
8.66968314131542 4.33067787079324 6.114958637481434E-002
5.85338254227585 1.55350499225508 1.18967686732193
8.19974247127143 3.82100535144765 2.79080952799009
6.13883029524724 1.78496500672665 4.11217412580936
8.77568037912155 4.47156791808654 5.36771883017674
5.95377712260066 1.71985425043986 6.68103231313700
8.27151412829032 4.02174810373640 8.02996496079926
6.39895941479563 2.00289476881712 9.39110970620959
9.32240835481950 8.79283626161170 1.966820301800590E-002
6.06147662197034 5.85389806029127 1.14315982871768
9.08404575202002 8.64390562800717 2.87536596293999
6.72662252506875 6.54539004563553 3.78370083483237
9.33364339581149 8.99982068222887 5.49644000554710
6.27036050049982 6.03124641689982 6.37327760176357
8.98156301071387 8.60293102958858 8.10533163447203
6.70960132377800 6.52798944549271 9.19118547169463
0.731370007497888 0.829423227309523 5.55705522963338
3.12605869952020 4.52945204884034 1.34872805309553
4.59642995766852 2.73943640336719 1.42625663082792
2.36826648785368 2.29247069361242 10.6962636983641
0.907241436868773 0.817070558997885 2.79310007110744
3.13847079340116 4.52858846226349 4.09123981905902
4.55745851181637 2.68841039815208 4.17692562075931
2.42363025097784 2.42682394182858 2.75974464367630
0.620238382456751 0.767252346435195 0.102912713423780
2.97563184728248 4.51271888627147 6.55852907341460
4.65121765319702 2.83573918983275 6.65673706428600
2.52578578985452 2.32771807747352 5.37920873642341
0.791496094310853 1.11688058547515 8.02615858317492
3.01211393007390 4.55069021767499 9.39280349440883
4.66926043728402 2.98552320287073 9.47854212918444
2.41205706141624 2.53706748532690 8.09224282160235
0.867468985255661 5.31574234518170 5.36743889159262
2.80108656673881 0.174061929027641 1.44043445388112
4.95888333100112 7.33580175187365 1.26370704742576
2.74702664200379 6.59826410027666 9.998112074003090E-002
1.11917340831011 5.33082623583155 2.77362098254915
2.75835593396294 0.156773747432917 4.12944571320952
5.19094786327843 7.56826770088791 3.94265730963319
2.96700206843426 6.72645222742481 2.74262124562091
0.964894009373442 5.03915499029456 8.993764818409160E-002
2.89139401015437 0.331065202888798 6.78599712163663
4.94378699863590 7.46525053612487 6.61593724933391
2.77093061083062 6.78277651342850 5.37961240044887
1.12403467269496 5.25338289850505 7.97819102972573
3.48436251329361 9.09075567762555 9.38966241894762
5.17803298313992 7.50576750764314 9.21241516059375
2.85485151536587 6.82820881235205 8.15052142055541
5.28661623963459 0.551997137687848 5.47856644454377
7.51595686993225 4.72159541970981 1.29133778023043
9.22926340083019 3.28518471618519 1.51547042698410
6.80404345059999 2.39917961592964 0.249748210797606
5.48992160047483 0.823227893355541 2.63985298423076
7.86036674123325 5.01795262331283 3.89153113613615
9.26046928413541 3.28544984803922 4.22335423261661
6.99002704425930 2.65569625204430 2.88119258838568
4.84325692423762 0.765251696120512 9.831289961527212E-002
7.71841854660391 5.05096663229088 6.61383211935999
0.397006843486066 3.09278254818896 6.71349217710707
6.74423006460592 2.62865641064989 5.48924177515813
5.49395509896700 1.07206603871749 8.17283193175334
7.90198404940185 5.14615361317997 9.31690312179618
9.22209417492485 3.34612066137286 9.56634285436474
6.95733924681765 2.92348276240128 8.09176421260282
5.34204348208417 5.11420090225563 5.38348208850711
7.81993030574927 9.02907911634715 0.739213986873832
0.939163769950044 7.53997410370969 1.39940768108907
6.91846634366090 6.85012017411977 0.121886879966485
5.85321881293391 5.77625792662375 2.65419686076245
7.52195814384965 0.624958953459362 4.32018931315335
0.946021426584984 7.60145086929473 4.07864933592392
7.62225930828465 7.63553633959646 2.91116744795263
5.29672016780874 4.94740860905465 5.454346982422330E-002
7.51969200065221 0.705849871731386 6.87818613228925
9.48281615714139 7.69666362359380 6.67201702060671
7.11355568724667 6.98519829213986 5.34838795798869
6.10345554515126 5.77748238188101 7.92306158251359
7.71725777141573 0.817626489812468 9.38543258704681
9.49531249538207 7.50579693462334 9.83974904161139
7.42857488889126 7.79566269121388 8.28318600707543
7.34812338721436 8.25516396006572 0.542525982111394
1.63277228190306 4.37904287608904 8.14800353813901
7.87381115627084 0.856344273053033 2.02636771974410
1.37613030958587 8.19395374533635 8.31417685276539
4.96099772698823 4.32454107941491 2.71564099359065
4.62413470340796 4.79214777718892 7.93425726639738
6.64054102374147 8.77045578456798 2.66474600600496
6.85544905982601 8.74229972082947 8.24601060100159
==================================================
Total energy (eV)
--------------------------------------------------
-740.477978792511
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.497831143375000 0.439310806945946 -0.450606682139501
0.976524205496230 2.284725039265706E-002 0.490939527852716
-0.597372253584061 -1.13303389110094 -1.64294132234194
0.310804375594434 -1.23588458534131 -1.80073524456476
0.842582575063004 7.130041226874573E-002 2.79844136371765
-0.262220991230668 0.307462805761344 -1.07106084037747
1.20498227478561 1.16887529745957 -0.292364134693655
-0.256921366492645 1.18145899788541 2.30010630176215
-0.598480388382736 -0.410214729345989 0.269489615298552
-0.573851860813611 -0.748785355580538 -0.591352682808299
-1.04980176477693 0.224242112872340 0.408533127586675
0.899164104551568 0.731830242384181 0.474513883700955
-1.43701713915655 -2.19358194504859 2.320352664228101E-003
1.25300674069458 0.211076343117561 -0.813967024566942
-0.818731026190731 -0.667032586057657 -0.959479725324321
-1.99178316732610 -1.24525737232475 -0.641459450114208
1.39416162384354 1.46531164025056 1.87655983470880
-1.93922381908344 5.159536346076830E-002 1.13458035488213
-0.565541896210634 -1.54512527428835 -1.59312877981027
1.12039858262793 1.42884849097793 0.296305948279085
7.517127138610533E-002 -0.381997730311288 0.620424091483932
1.68961056050832 0.720301118620885 3.348236707641139E-002
-0.694782404151028 -0.785499829314575 3.434921931427184E-002
-1.30353342268987 -0.302777426578068 -1.11788778196944
1.07868231981508 1.43024205146627 1.42453426753758
0.683972283044836 4.749272303420010E-002 -3.19533579760714
-0.596728398392650 1.59108623840684 -1.45138331636308
0.399245058713606 0.847888024064070 0.532196130648532
-0.476353361611781 7.742045675031696E-002 0.700470095601456
-1.52183196726600 -0.159708784603138 -0.465231339661064
0.451801511857692 0.419682891284669 -0.521376746382049
9.040581094818426E-002 0.331124187972138 0.975001992740339
-1.419577415846404E-002 -0.478734519086723 -1.10042436744322
-1.10487099700131 -1.250518724818052E-002 0.997365019699190
-0.152574810224420 -0.425338423203200 -1.47181147137915
0.714857102152531 1.06481719326905 0.893743497452925
-1.55285150284099 -0.421234204545383 0.996820347614460
-1.68000865956157 1.32332325815326 -0.322809245525431
1.52381885001661 -0.444791758737709 -0.737369323111353
0.938541172422481 1.04324902304522 -0.224138380409173
-1.42391748149564 -2.07452715731187 -0.427008403071705
-0.363882090435266 0.519501488003402 0.453716261511644
-1.03158754914070 0.228240407208368 0.858115351585992
-1.61753102891281 -7.025730792755795E-002 0.985670965651959
-0.784754951618325 -0.980276450691021 -0.361492808096154
-0.433851676904383 0.557688440445024 1.40100203075656
1.32445469474986 -1.25141540744790 -0.461792190930869
2.69133797290530 1.13240635333035 0.259459114992522
1.00592716041696 -0.686941494485988 -1.51996839173731
-0.160917979428723 -0.365176160308599 0.330163199645506
-0.176790689191453 1.19400953185963 -0.571153706332117
1.33302709757607 1.45239032845992 0.177194765164915
-3.483487590249237E-002 0.123495165417731 -0.466972864204535
1.04094613040456 6.223847538207359E-002 6.751780154915898E-002
0.234931868713437 0.766593387873957 0.109430080658814
0.131863439432790 0.599825694194011 3.504924658471848E-002
-0.435927564910424 -0.419396667255868 0.615290972442841
-5.149256706080828E-002 -6.363017930305331E-002 1.08287725720723
1.11205890978044 -5.916282663236850E-002 -0.440174767893335
-0.832432926901156 -1.15285745973798 0.414092882753501
0.388750346243733 -0.897822999157656 1.53199042779869
1.50867427490123 -0.976042342996982 -1.06584934024075
-0.940081792106046 1.69388453611462 1.91221135535579
0.110020277607491 0.185201933514812 -1.26252224885030
0.608285266711159 2.12827461530999 -5.595348493173107E-002
0.897402194645685 0.199662094758649 -1.376717069672799E-002
0.107994615447098 0.406592972243497 -3.000714055464597E-002
0.608446759100903 1.64953404373581 -2.80357996102100
-0.383573870218453 -0.986963297375500 2.54390722571599
-0.694250666782849 1.23132471036299 1.72776334522185
-0.295359471070487 0.668851327955482 -0.304106338768121
-0.421029885628110 0.631091334387527 0.101309390761776
0.852179269526454 -1.03463160318571 -1.01206620365777
1.52798542045367 -2.06595131344769 -0.445187403937711
-1.07123046671019 0.745512686473078 -0.575768791161265
-0.610553557898849 -1.00873240531263 -0.644686045554137
1.675186997562435E-002 -1.18207608565869 0.779676362558556
-0.482109034131194 0.337206157087172 0.324959001998954
-0.469976989921659 0.171814146081467 -1.57822848549902
1.07732831961089 1.21433655458372 0.509059175980164
-0.453019532237047 -0.750863014119866 -0.151377282088534
0.115271561668883 1.43460536125009 -0.457046583562091
-0.556365957811603 -0.617454111032203 0.495871192143882
0.525098743716633 -0.502585846159428 -1.57444430467831
0.911555910875761 -1.567367833713667E-002 3.35401462376131
-0.505383093335050 0.249449736007895 0.255006969356341
0.114848814923165 -0.896438690705434 2.718031227880968E-002
0.259016014414275 -0.180306733517246 -0.630041909090727
-1.11747203928191 -0.421075817395378 -0.373100992921925
9.644582896436035E-002 -0.622362781750377 -0.706761873845634
1.24757519471851 -0.182931034369717 -0.624458276040264
-6.664358644579316E-002 -0.295079686116692 -0.596351671895270
-0.602583901650565 -0.260642375980150 1.21874335143952
-0.307370198058825 -0.172413305875726 0.301077191457732
0.273507749660508 -0.284594716067382 -1.09244127635775
0.684950584638404 0.391723886331403 0.190298060003580
-2.26694811889845 -3.41205449541572 -0.960393682780061
-0.880216097480890 0.710562262136669 -0.528586980330887
1.37993454155708 -0.405718280585837 2.69279551475850
-0.327251660500219 0.340079487125207 -0.354710608349591
0.326133090658609 0.337589485632840 0.566821920530673
0.170353746570367 -0.521536886232807 0.133595603944159
0.696982045357837 2.554288838448330E-002 3.164296115579508E-002
-0.555388458720274 -0.189077210094080 -0.203265571601991
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.0153822877409 -6.54442112463111 2.04457077758339
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.03542893833035 26.0547568381548 -17.9353557953946
**************************************************
Configuration num. 454
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.193983065852581
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98206716892232 0.394604518145441 0.112408359920698
0.820936147604811 8.92242031124617 -6.525312729771302E-002
6.313685002668527E-002 6.843025047724698E-002 10.6834934255241
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.99214721620959 3.84321145887889 3.047686419116247E-002
1.56568603743477 1.56295034926164 1.45939599142577
3.79036026531034 3.55830575112222 2.78434424247702
1.60438304228022 1.64857351094186 4.09793860691699
4.04022710556368 3.84787363399498 5.43778138469894
1.65333464448530 1.68467149522106 6.72229118222944
3.84291300820152 3.71124754275965 8.06039455210576
1.57434402530792 1.60475348283239 9.38529672508138
4.56387242197643 8.49960560791190 2.951914694946130E-003
1.99675055974609 5.92255748615620 1.40867898395861
4.08504454829107 7.98448649314316 2.71571041820121
1.97677760875259 5.85910532680280 4.04356707520874
4.60396902752139 8.50719736804869 5.35531703076512
1.99145890766191 5.97129359374844 6.63428910669961
4.03393456996947 8.01754250250043 7.97613483514054
1.92053155336337 6.02296514422280 9.55270118592732
8.76329107257386 4.36207070576978 0.198785791808725
5.82554078379067 1.53402956133809 1.21491286104284
8.21887775920459 3.84066811625803 2.77383276058329
6.12629747255568 1.95774458673559 4.06731347011251
8.77491897424680 4.39083824613748 5.36946097922922
5.91984009376690 1.64849162678607 6.61789807511788
8.25992869649867 3.95771804118514 8.06841566921294
6.31532703544571 1.99941773477476 9.30588590290280
9.32640415563613 8.75560159795581 0.102276829596086
6.07451701887794 5.80094413358266 1.12158434320364
9.14401998934668 8.65061786979869 2.86319989082703
6.88936824007732 6.51644039912993 3.83341168652310
9.30650538654272 8.98662085696593 5.41936447212915
6.18913882290054 5.95971990737728 6.42712770527023
8.96729188746718 8.61741935062529 8.08044088157343
6.71725383871585 6.63191025906618 9.22348185013632
0.734607718660236 0.790279400481487 5.47897741973081
3.12298778475179 4.58868906834082 1.42527395548373
4.70553151345112 2.78225906956328 1.27862696965047
2.40564631050497 2.27134273735661 7.461605331096575E-002
0.883892930695167 0.770138064714112 2.85787578475625
3.04518672815684 4.48917975335502 4.13040654141275
4.61456531688252 2.61725347147882 4.14337892300285
2.51394933477751 2.48739925047354 2.75698523310106
0.634789463722394 0.681919659533555 0.102060108923696
2.96394977021137 4.50198233718445 6.64334938507689
4.58615878885744 2.72211318547751 6.68039067826438
2.47228821323289 2.35907444242768 5.38577512946394
0.783482847046243 1.07809753514981 7.97604412072789
2.92099646956755 4.48961225862666 9.46489970554155
4.73866870656480 2.98180553184237 9.42284528205106
2.57653046708691 2.49507123428980 8.02926412341301
0.927649713516669 5.19048552198042 5.28680532005434
2.77638134675187 0.261147779039054 1.41775948030398
5.03081316445578 7.43223019773752 1.27578205229060
2.80499537120210 6.67856140906554 7.986007368193748E-002
1.07308610551993 5.33739523729438 2.72183441396395
2.75430175800744 0.167784936222818 4.18262291015869
5.20303455854720 7.65009302504803 3.89572347643200
2.96830114651104 6.74668352862897 2.76915711785341
0.980214124216927 5.09981312500856 0.151580075124594
2.91213320268519 0.250295548478082 6.82439738720939
4.95809086408245 7.33786117161561 6.55330256466135
2.81740250949022 6.66886185497002 5.28105944903272
1.10040439212388 5.29301175635512 8.06820623900734
3.53875185072878 9.08808975821031 9.30449088199078
5.18146705037595 7.56188198366577 9.31414526418776
2.83656331601843 6.80265914597109 8.09778081657509
5.14943017110813 0.571763997884645 5.55497530547060
7.63078777521128 4.72769334354874 1.33935975755623
0.337722267099610 2.90959332002853 1.41012643617893
6.69720815342625 2.47916506912740 0.175505437817534
5.47982235747623 0.761388497322757 2.74757749559282
7.88587072841482 5.09629516380917 3.98548600177688
9.19689798425367 3.34176215302864 4.14646592028392
6.87860510943662 2.90449663249917 2.96371175117982
4.99357550309775 0.727722498775250 10.7247431595176
7.76914845677740 4.95583079772817 6.68242507606488
0.331637637229856 3.07384760158252 6.62817907672619
6.73143395835955 2.58956570043336 5.47811062906344
5.52837884571817 1.03444258076635 8.19225193986211
7.89106701753201 5.05027240537097 9.41065738662450
0.400915307194028 3.05068091677866 9.36287712637043
6.95919094583133 2.98871447361799 8.14976763129071
5.34783175191275 4.94635568807692 5.38441667257195
7.74461798287264 8.88092784341338 0.777579811867535
0.839826686707102 7.43003539083095 1.31006807058335
7.08880613200585 6.71596321666494 8.933893385980721E-002
5.98821469969535 5.79670632216302 2.67853217574694
7.44493530049089 0.640658229879548 4.26790538874242
0.812555608152509 7.54429600941916 4.14223498372609
7.63697865169263 7.63239475052349 2.79791294857014
5.17475432313812 5.02994107200537 4.866083247892420E-002
7.53095305274540 0.647615271852216 6.78275614012249
9.61144822255759 7.64559655012058 6.61001191987597
7.02254993134711 7.00968691059069 5.37384585784633
6.04434129397877 5.80293152630050 8.02495465731195
7.73565310062514 0.810766399523256 9.43032956424562
9.57195148297216 7.56025744317470 9.70489411560733
7.51986130360357 7.84028847292383 8.41871379931288
7.20408590715166 8.26023515148223 0.312428919268906
1.49483911774621 4.32643796155212 8.05102264539113
8.01869524915064 0.975247696526732 2.23793310408976
1.37734504067692 8.23387449242101 8.19283223164826
5.03467374043590 4.29095900092116 2.72986550587158
4.62265838402067 4.83106217266802 7.97846058814290
6.73450540721180 8.75742028128515 2.88443739835894
6.86696345488747 8.71339115231053 8.35547559971737
==================================================
Total energy (eV)
--------------------------------------------------
-741.256954507564
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.604396139726606 -0.742578735434244 0.671987224683426
1.37620838948800 0.199466520938876 -1.23460179509722
1.87808085481551 1.53790641847410 -0.981088469526437
1.06176717160241 -0.918798374982932 0.506371303139808
0.261868854244789 -0.565459133804566 -0.965404882785298
0.230363698264166 0.277104205375747 1.05094531786282
-1.02370352837301 -2.12695531420744 0.848330869624780
0.784236644300025 1.21019985554534 -0.282942533964582
-1.64498658513973 -0.193075407678769 -0.312799531900258
0.117969838797659 0.604165214958320 0.404931681437149
-0.277236254675099 0.656579034381205 -0.975982627282832
0.267775226315410 1.24187881187490 0.275151717837638
1.27943186131396 0.464093057334731 -0.791143936848223
-0.751252674334615 1.98620470333679 -0.890823028705179
-0.152986127450466 -0.587157052031046 0.808578459890784
0.780985249041802 0.281155536271948 -0.916336638418259
0.270585058915880 -0.510406903812188 -3.35763019812237
-0.458208031934700 -1.09490105761506 -0.998731518956751
-0.799276869622190 0.803448402057405 -9.695776905399874E-002
1.39895044498978 -2.15722522486877 0.578446439407400
-0.836324622512609 1.41399235983330 1.70005286035417
0.755881801681480 -0.619822178498634 0.258176291370052
0.162869870299053 0.902652087485733 0.851349031967231
0.229441132726864 0.331253219371755 2.18316694151892
-1.46938939449588 0.288459011119211 -1.09608705723264
1.15070459351478 1.69674857514516 -1.08207389460253
-2.38220689922506 -0.501712176801660 -0.452933596130598
-0.111950950239025 1.77649702126343 -1.95852232478932
-1.01089885033798 -0.761744198462371 2.42413123259093
8.696946309258283E-002 -0.136962404450883 -1.26008405047682
2.70479253292454 0.555804635049359 -0.627611111075289
-3.875769089363126E-002 -2.20674880869166 -6.831155079665484E-002
0.694772514155312 0.971733787985307 -0.741667054418053
5.589386262031845E-002 -1.37756789891606 -0.557327096250315
-2.50903024059490 0.112637130434403 1.33548493129877
-1.25460468791069 -0.557446542550985 -0.189385882134243
3.889817106137099E-002 0.831270326260569 -0.777830370767978
1.15248658856802 -0.858715790157991 -0.358763698116230
-1.69057899825387 1.71033098795377 0.300033318042858
-2.22924564090988 -2.15324157805178 -7.649358681258680E-003
0.443575682971298 0.837555389503652 0.298566207662849
-4.154809053281146E-002 0.396164406629657 -9.425288301338031E-002
-0.410627318659959 2.13109317492073 0.686234724342466
-1.03828871271397 -5.201441449815239E-002 -0.111382207348935
0.690611815971996 1.67417708550961 0.797051857010854
0.983836765864425 0.831605372280628 0.314094490945701
2.576958093252676E-004 -4.049976869433865E-002 -0.322251583613549
-0.571864462803434 -6.585175657281105E-002 0.654214018879734
1.15761452281645 0.165732263489875 0.290013263299019
0.492472352905489 -1.59496290724481 1.18487314811694
-0.414426934222208 -3.227609772831624E-002 0.117698645291801
-0.656456126022676 -0.489038169079706 -0.429877337362508
0.648960828192665 0.201156453530729 -0.274794746885690
-0.216021529355689 0.557000089798744 -0.965769600431281
0.740217260147915 -0.751492734836496 1.17554618602090
-0.759312651919893 0.148007927878585 -0.665422751045111
0.114901263837722 0.213175476485500 0.399577035623190
-0.786473191638338 9.719763071326981E-002 -0.499134993341775
-4.386614832519878E-002 -0.433837056810633 1.39035762002099
-0.461062934430578 -0.493137293628264 1.48136432277388
0.913761536698946 -2.09169153792582 -0.712597235090751
0.405566104454545 -0.164042527308067 0.566332263452642
-0.267425457110046 0.351519756636796 -0.305852478460523
0.612779046671655 -0.238167856873846 -0.841706247835659
0.331753638089665 0.459792828195184 -9.494661457945550E-002
-0.729498943683938 0.265471278685541 0.728915255759085
-0.245289802265860 -0.696759642019613 0.559245980507776
1.16805986479427 -0.539295591586559 -0.984898445053300
-8.988744608318820E-004 2.56585890484454 -0.155940662010992
-0.377238371582223 -0.405006666557836 0.305763379861358
1.37703019467084 -1.86345342159800 -0.496387900400441
0.822034524892168 -0.350740970824364 -1.46286646244219
0.428813766118234 0.816996660247331 -0.235008358087277
-1.38349107891428 0.746468533293324 -1.06078088266733
1.09042670309903 -1.21453801721443 0.603852232736526
-0.208249380463930 -2.524010081104986E-002 0.645555234173366
-0.102687393316089 -1.18992038908206 -0.963176501189563
-0.338323515651607 0.586698082666330 -0.429433225202526
-0.278649537481231 -0.885929272017458 0.792492866587740
9.495112684449576E-002 -0.616300576774835 -0.530854546836970
-0.163581337123267 0.375369304377568 1.17132854014393
2.01811355449351 2.68706951973281 1.01937845549245
0.743128594339218 0.275065919834356 2.46325087078600
-1.46221294549328 -4.481208694936607E-002 0.923524425706111
3.574549545766632E-002 -0.312425016678721 1.50626144602336
7.445189386926046E-002 0.704386989984389 0.268743488567572
1.43958436955971 -1.44983066372650 -2.66539350514952
0.584870369575851 -0.609225666952927 1.63875754320953
0.367418844427438 4.539676988744145E-002 -2.901019264589007E-002
-0.838885635816880 -0.146445962754894 0.609037116986905
-0.200304612402650 0.222384811731501 0.116906878282244
0.155054019210162 -1.49521047768799 1.12567909642174
0.683758031279854 0.197645069200448 -0.227383397804632
-0.645476569307872 0.337811078340059 -0.589746244645030
7.329743301989665E-002 -0.562569442711819 1.18391465154261
-1.26916098393776 -0.796912431675224 -0.890121248599101
-1.16874309855845 -1.66972926788691 -0.587911323908714
-0.797271653636013 1.39593354790722 0.323973837012585
-0.348320444061818 -0.180444313725951 -0.840564567754602
-7.118966294153328E-002 0.214615993664182 -0.391997153146327
-0.974905298957990 -4.031135809713807E-002 0.592500548689846
0.789355956266891 0.510485456545389 -3.794839763879113E-002
0.748697843401162 -0.746541398174433 -0.717699187872179
-0.450874451311247 0.492421704805496 -0.504893356360716
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.48499865619302 3.38275026499657 3.44100735615830
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.865267805974612E-002 17.8838324145294 -19.9777826611446
**************************************************
Configuration num. 455
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.193983065852581
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98142389628440 0.388876045943989 0.112097928787228
0.820330390546139 8.91519870947497 -5.416876026382846E-002
6.311603645366300E-002 6.840769189197314E-002 10.6799715255488
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97242234829664 3.81012218432696 0.101917160702588
1.60640652007020 1.50978376348080 1.49396597008529
3.86858274953936 3.56623819645965 2.75916862978519
1.68442634299341 1.54520425366038 4.10283498553211
4.00611144239315 3.79050484185076 5.46929178041805
1.60620134513197 1.67009265422156 6.72145740627455
3.84403392950696 3.61018730661053 8.06817406198443
1.63681075417672 1.69210372854807 9.38738359543836
4.54349570019798 8.62765043397563 10.6381856337239
1.98198937959451 5.93251505738942 1.40395546253036
4.01572563072015 7.97889454467709 2.71368084955111
2.05225056353275 5.80675329507065 4.00934770666097
4.61876851850079 8.48478566973576 5.32450055210004
1.96399337472707 5.96980980139238 6.57193083079319
4.04558754036668 7.99225768220565 8.04483708548052
1.89911931875926 6.03025638527978 9.58588711454201
8.71802943400751 4.27477035630230 0.160150636052294
5.77919463610273 1.48408000809529 1.15680333156170
8.21782919594573 3.93642087937231 2.79373329984848
6.21433839640591 1.95708946490027 4.07997905960765
8.83230186633046 4.41531357594999 5.40539954433496
5.91855694324410 1.60186970530934 6.57711347971835
8.24167381211202 3.93852366547266 8.10436201764102
6.23063117432572 1.92753390577800 9.36965931357598
9.25140678655804 8.80262676841626 5.493858587998605E-002
6.09750394878965 5.87835913050754 1.10554401547790
9.13659308801328 8.73667278470883 2.86306975298146
6.87704270250462 6.54864460083856 3.82602276203916
9.30511864343316 8.88215681670950 5.48826751456796
6.07127055774008 5.95536734928969 6.39658651562404
9.02668215431150 8.59412942089016 8.06540043190816
6.70876066606164 6.62459967562551 9.18350219773166
0.754116412191164 0.764167339854690 5.43695518217744
3.03720941944297 4.50574052830176 1.47402842363284
4.48277269512895 2.74220181037827 1.30820780830426
2.43785939651784 2.19482336663046 0.111271779143091
0.741852416834955 0.758324608898874 2.82540410429630
3.07306691150724 4.36297474167362 4.04968443169988
4.58519185107061 2.70136978137813 4.19121898688376
2.40530659814153 2.33719888686692 2.80319985475240
0.672391751732416 0.760144888565113 0.159273362099607
2.99241909675744 4.57717195559945 6.69331398575740
4.56499066867069 2.78643444450773 6.77353390339857
2.45073235771162 2.45244263700334 5.39658110875364
0.780739773053419 1.18681627063263 8.11633251767378
2.97897694729266 4.41584397795079 9.56127147694210
4.82499490431342 2.95364045324606 9.44963246002784
2.57758645196761 2.44264949968456 8.04516549022413
0.992105762229459 5.17396167050464 5.29885037579840
3.54089508765572 9.02390036384116 1.47015417631107
5.02401322403700 7.44689461283239 1.27929374044256
2.80847753737084 6.69163839224103 9.891147552871127E-002
1.04663914464838 5.36509308774071 2.74449657595034
2.78443496016156 0.192100922664990 4.06860488048401
5.19322269239178 7.60178940541678 4.00422789765822
3.00886506653586 6.68251227235614 2.74092247847176
0.902141369778159 5.11368416287809 0.143832377191604
2.80569616139511 0.209656432024368 6.76051802842118
4.91950000453509 7.35849564638932 6.57550891326415
2.83172328178683 6.59748190943841 5.32714733586949
1.19169455744888 5.17864981425593 8.13727278516919
2.74303520638698 0.208714084468828 9.39484489017702
5.07314309607021 7.58162017987646 9.29205649108918
2.94236367156447 6.70180262866560 8.10799305796223
5.11793509145406 0.600017880763887 5.57720148317099
7.63259717116667 4.84858467435165 1.37402587284721
9.23388251301865 3.34471293000623 1.51114593299655
6.79575668908360 2.38604652848552 0.163648325882824
5.54952799980985 0.874055583818445 2.69006069361984
7.82494157236790 5.01860832232510 4.11599459658320
0.420350280176349 2.97194301642607 4.01303274135733
6.94655741710149 2.93479540653821 2.97013263736760
5.02793615308611 0.744826914811145 10.6232245187726
7.70808950555957 4.85561969713480 6.62902202209205
0.371906415410259 3.00935262967358 6.73056858296612
6.71782710910748 2.54482283599328 5.53158074849844
5.46432890998425 0.950926526347671 8.12774016075304
7.84255657450596 4.93054773216459 9.40088388590017
0.401590765352614 2.98295255862334 9.46794312923909
7.03727222067562 2.77161703238185 8.08369976052189
5.27828026515526 4.87822923246326 5.53615753337888
7.76256832245335 8.91456106231607 0.735833899893862
0.807464430046665 7.47916924711930 1.44569396893740
7.03737258223860 6.70391335893266 9.235888747281429E-002
6.08266848234653 5.76191757373180 2.72233943792908
7.43836907647855 0.763483461330066 4.37381328335681
0.812964643479962 7.45635775527302 4.07503890820421
7.65187012048831 7.64221803708235 2.93683155555460
5.15332395117805 5.02625520668664 0.137357095333979
7.54759357879537 0.588755824459910 6.82255879537833
0.736273017030805 7.22978062704069 6.48799703011707
7.04634643251431 6.86499879949570 5.47329975172886
6.10065656288856 5.91420689757558 7.98925938534808
7.69967682613853 0.826661763449732 9.34311246707885
9.63259505441491 7.50633924409730 9.77780937942859
7.55116981661610 7.69918902025335 8.28300269284070
7.49875762198008 7.96615630490875 0.637118008536114
1.68259307867197 4.33783442618265 8.14074577539499
7.78785608895099 1.06102601435090 2.29982592451766
1.46751133190714 8.32725453617880 8.25478553146577
4.83383819491553 4.47628608065440 2.69459427951860
4.71089550636456 4.64442007003156 8.13986284529410
6.91743305641619 8.65437070879682 2.73366265357125
6.76423565362605 8.92099637833254 8.19761575108886
==================================================
Total energy (eV)
--------------------------------------------------
-740.927311257259
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.798733774792219 0.687591441538089 -0.741626916809958
-1.15286144661603 0.810155884741325 -0.986149883735509
-2.71905787681123 -1.41490155229796 6.733306626145533E-002
-1.94686381219460 1.26696609642473 0.208013911452983
-0.951538400074020 -8.189682613432432E-002 -0.867839452127933
0.139962526664044 0.396102976881968 1.45495896084500
-0.781295374291441 0.109016046777301 1.67726061616120
1.450956284449884E-002 0.744869216170940 1.52653297093692
0.204605237312136 -1.65827373515758 1.38761163759356
-0.881616233597982 -0.476567975124146 0.891669750359829
2.12290899949664 -0.732355583378927 -5.598480605315130E-002
-0.142361535290284 0.614255594385897 0.525933196293445
0.203386117965934 0.788994508564021 1.38926268849850
0.343665324329168 0.214091842695949 1.84101967915810
-1.71718891723034 -0.357309729702169 -2.27743306217717
2.10153410948043 -1.36883117171598 -1.31019085473086
0.301369534109381 0.885902574358041 -0.433698604238282
0.411696573652600 1.09131298190933 0.205452975681140
0.897434586156820 -0.139395032199708 0.225801192244541
-3.731618798101111E-002 -0.115722707182473 -0.723456720888102
-1.09385970564782 -1.60487483709212 0.800968996689699
0.824790376230460 1.38174165806558 2.30927845967659
-0.446760795973466 -1.24090336161876 -1.27390961577010
1.47289167786948 1.13239373053457 -1.03715215965319
2.55480625310830 0.925706838925392 -0.445136694877260
-0.672209269048408 -0.703031803786930 2.21155738181366
-0.128871254767992 0.840810382441922 0.932308637356404
-5.115525222724774E-002 -0.121833611121984 2.95904405235071
-6.427407914573238E-002 0.226945077929568 -1.12294301186453
0.806870867374012 -0.311272301387147 0.776783222738368
0.370924494902557 -0.362036255271687 0.921223059767857
1.43185775369341 0.515923358421418 1.36487195742054
0.250191445377260 0.244714139806412 0.230599464616402
-0.448044883311326 -0.330134036703433 -1.35394341463466
1.90802661964241 -1.98245216389360 1.09323410083396
-0.286907091082321 -4.632023516312294E-002 7.767022436338086E-003
0.951739132944916 -1.331453776594053E-002 0.460073628951972
-0.606923752338364 2.02654625719457 1.41511977106128
1.43595355210531 -0.515650636918415 -0.982821934310511
1.78695367178287 0.421019488459506 -1.71159382620192
-1.51452051066985 -1.69970829242602 -0.574920465503509
0.449554386153610 -1.26757760482282 -0.352048478254551
1.10251410298402 -0.899494294866292 -0.942765316184038
-0.902952768145549 -2.12108771143158 0.601386245961992
-1.791215601322163E-002 -0.613391836070757 -2.19686991577723
8.141763110214267E-002 0.958477840666927 -0.405849651718952
-0.602132323414209 -0.603228086553407 0.404115117126876
0.535792550795749 0.794936154217007 1.04845130426100
0.942851550010331 0.417897885573030 0.447137199664439
0.124616188022630 1.13226157463424 -1.52678028793443
0.536604776247778 -0.120245898552633 5.516112524446264E-002
-0.893816967638370 -0.806513843213695 -2.457719162025570E-002
0.802521107777261 -0.175052012589227 -0.637195543235698
0.350730275281665 -0.425466811775887 0.748667690548224
0.131964402470082 -0.746383934218583 -1.44227814410315
-0.716238993249163 8.390937761655570E-002 0.228283359317451
0.959461004368838 3.558838540190126E-002 0.546404836170781
-0.253965085874803 8.746269740551192E-002 0.393422241497632
0.452863270639436 -0.446416482416262 0.804491991960364
0.478723691862139 0.493325182821008 -1.49862527922693
-0.990330656189654 1.10309400270192 -0.927300599233953
-0.880596063149982 0.504051655270297 -0.238988568342457
2.49515751161688 -0.713572347760942 1.34915328222992
-0.881858593221553 0.718524212135816 -0.189627953633796
-0.494881061868412 -0.631743141896550 -1.07594299967316
-0.130773771688098 -0.485194164393531 -0.565758168972493
0.873799206939612 -1.42870099863630 0.738548466187090
-1.01830893005017 -5.450398501863338E-002 1.06201200637025
4.651425109576837E-002 -0.532271816256043 0.615148678284727
0.274651956881913 0.631141756376478 -1.01519383576042
-1.80297479887150 0.206336551634195 0.708206192176611
-0.451120892578588 -0.506919021089312 -0.509477307630023
-1.07436617672822 -9.596187124534177E-003 8.739201687882536E-002
0.145444746818761 -7.371654162777934E-002 0.785309534801030
0.443351798136053 0.468842738467822 -0.927430598744278
-0.346870328180182 1.21835746964181 0.169960401468556
4.135754508195367E-002 -1.05221509298040 5.954319574891687E-002
-0.884419569026376 1.54293427455891 0.515872228954447
-0.303221270134453 0.225788569256269 -0.150604141134042
-0.675825184381348 0.510965085585414 0.804303682121262
-0.612129089604441 0.130749096077322 -0.687255018453716
0.152454829185913 0.121957307052085 0.355013281775634
0.523597399833477 0.522275869302752 -1.18104903482852
0.232241729773816 1.48707993410969 -1.39041925662919
-1.43408212170524 0.130139697974095 -0.878224698724926
1.67104951218410 -2.61867499733215 -0.613017510756845
-7.362076764339143E-002 1.53505457654139 1.977637212730461E-002
1.080593768790142E-002 2.38097061352225 -0.960913459360950
0.199279014533251 -0.417856401715161 -0.111942726663508
-0.299297441425511 -0.427868652974886 -0.587823716799540
-0.787672792646123 0.443101032294969 1.05234502096771
0.237318247080299 0.738819850599900 -1.93529388569146
-1.75463542154281 -2.69970720303015 -1.66827495302614
0.124676459937364 -1.61660188268011 0.872830670760210
-1.76333576793799 2.29971499275322 0.211886745971610
0.948398720977839 0.979240274368870 0.207497910062214
-1.39738451551181 -0.882615819254548 -6.371003656715038E-002
-0.178870142640188 -0.588291200704046 4.449906586767227E-002
0.158093752734364 -0.868533562009279 -0.473943433571915
-0.831634410149178 -0.482203415301722 -0.666263022934313
2.11215585519683 1.12418436410257 0.186664808685421
1.08323488724335 1.54195359361437 -0.269930384868856
-1.697298320485973E-002 -8.095615163117954E-002 0.344019493809399
-0.342333385373943 -0.232290374143121 -0.324390849709958
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.3957740161434 33.7181293619851 31.5240786521169
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.67870524065008 14.4718741871677 -14.3290485862401
**************************************************
Configuration num. 456
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.193983065852581
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98001191767663 0.384846932408266 0.120442786809256
0.820409814257023 8.91501921993940 -3.613453523565113E-002
6.319111457733953E-002 6.848906457379772E-002 10.6926756221319
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.97839237452783 3.83137791369201 0.155327024388087
1.54867845783358 1.54483391097633 1.47727805860493
3.83667479475822 3.49837952919761 2.85838361291788
1.66222702668987 1.57032873987831 4.15509972601309
4.02831758432391 3.77364677019351 5.50308868068785
1.62749889691600 1.65179107495575 6.82352064085893
3.88586587723179 3.65256158127738 8.25009764952189
1.63434601850565 1.73486941928468 9.48948484938830
4.41245103839030 8.45652477456256 6.707352661839806E-002
1.89965746200928 5.99084017237236 1.50007700136417
4.15055056648741 7.91423233739624 2.79113212138113
2.06880788181245 5.90707703384325 4.07895091132141
4.63870796092446 8.51219933850796 5.45837711863406
2.00276860403045 5.99666477681867 6.63021055635101
4.00637527879935 8.02890119659349 8.01475966102992
1.94556395918767 5.99727918031279 9.54515266505557
8.65974503469064 4.27192704300377 0.155680930633054
5.67690284284723 1.44771088986437 1.15066688933649
8.22611475785121 3.91723932006745 2.84225543110474
6.22079908604701 1.94858650482209 4.07084841287349
8.86421044950679 4.35184006540351 5.46807965417527
5.94393792251012 1.62952027852444 6.66697276128650
8.22423004486936 3.86004623079268 8.07766621779794
6.35005443373320 1.92397270107851 9.41629209684399
9.26694058093656 8.84937749975120 0.121506045238046
6.08987282010642 6.02411373916343 1.19840168097614
9.13842743368633 8.77174439669493 2.93345197924833
6.77797136722802 6.51765301034397 3.90024629485942
9.32191362500413 8.88299941042182 5.54810250080039
6.07734167394884 5.92549969927685 6.38665918608904
9.02582643861958 8.56628707461752 8.09243925833356
6.77135136175505 6.60415296432286 9.14994448605059
0.715432422375030 0.779789506733458 5.52272202616913
2.95581664287514 4.45222859010829 1.40120358471086
4.54732871891460 2.62382117900651 1.36259090840045
2.45084603694235 2.10409389410524 0.142569538142922
0.705174071329604 0.867283348057224 2.89799259998305
3.09766165541938 4.45419930214299 4.14999284847096
4.62272125073301 2.65635512312342 4.17762706431833
2.51583243620215 2.28547853935477 2.74556700312295
0.529485115889477 0.715816697694127 5.783376556929298E-002
2.98612472168787 4.53566942601414 6.64574892018468
4.61579533429468 2.79480405150300 6.81166823337892
2.44828371024788 2.26098646552486 5.50709158273560
0.798322215559066 1.16938525243894 8.13420543931767
3.03262535536952 4.48901482720042 9.57438081667266
4.85169539663988 2.97173187839933 9.52226198902909
2.59981585792371 2.50499171184612 8.22451019814420
0.995324749730743 5.17342985945883 5.38943185517496
2.83346552368011 0.142801574968648 1.46531155065145
5.08653628055614 7.39504610444602 1.35330534867323
2.74506892331927 6.64272406479821 0.139248241934890
1.06164835653205 5.39644755542809 2.80837480743078
2.84314894350841 0.165876904586715 4.08111406336370
5.22611704414539 7.46758750606525 4.00930277800358
2.94455950151681 6.68510973336998 2.83608709159503
0.890249576106876 5.11993569102866 0.100351250102876
2.74887700450615 0.206741100173125 6.80380346369557
4.88179030919441 7.37935870888837 6.74324649258943
2.87669996680648 6.70413998431351 5.30244220863784
1.09480133014157 5.19022720931469 8.01800966134773
2.74230619810766 0.212700082947247 9.47166383744454
5.19903880630184 7.54306381997988 9.37821028284045
2.90392532940122 6.71505633675427 8.12383409711886
5.17923405092409 0.623109894441844 5.51428752000655
7.66373180684303 4.81926804881946 1.35424747592515
0.316224075103830 2.85815522775033 1.45930649839153
6.80430029080834 2.33596677561593 0.311716641822029
5.59485068604494 0.921191365027080 2.74093676736775
7.87641957810470 5.01893531685677 4.05511504708585
0.375424679759015 2.94599789307446 4.11333665946831
6.96862434362481 3.01061951062399 3.02109517369025
4.91536858630824 0.730710934122058 10.6367184717500
7.66366541761994 4.77948414365108 6.65107257075650
0.534331773340910 3.06780617977306 6.70533403968779
6.71049564026172 2.57677105698692 5.55574956125561
5.50704757439847 0.955145052641773 8.14183932244438
7.77725541085767 4.97311600655999 9.47834544239590
9.30180992357200 3.34606960450991 9.63815030982793
7.06296951496906 2.72709462868022 8.16023397637434
5.22148472590721 4.92801843502968 5.50845611960141
7.70042457748070 8.91680618504985 0.741667546913217
0.943336324495791 7.56267684963764 1.45607121812018
7.11670654145152 6.89887066351802 10.7381027285325
6.01332488410775 5.81592489518366 2.69239970259612
7.56234360866900 0.678517621804541 4.33925340520330
0.807510668698258 7.53033434904139 4.18476842734004
7.63411147714068 7.75703521616601 3.07845938519362
5.19529070485521 5.00385791194790 0.256316253779487
7.54417201894104 0.572699307186290 6.85796808634730
0.743008614691336 7.23789701293934 6.55754079888519
7.01576629832091 6.89208325742772 5.45891578443921
6.04853230772575 5.80524790881979 7.96128057271856
7.67871821908768 0.791407850165649 9.35292526990180
9.55985983723833 7.65155860400148 9.81163981613375
7.57672087113493 7.66529255861705 8.26836126420408
7.37805311057072 8.02889947043364 0.282135264783287
1.45473437423533 4.29187560467142 8.09064265952092
7.83900192664809 0.900854477847940 2.16070173791669
1.48366769978480 8.34265977107919 8.22434995150559
4.91777853283405 4.33316558634693 2.76445757701520
4.72466865473033 4.78637048254619 8.12024126122324
6.92368345402325 8.61285824702726 2.82487963573996
6.75311536144819 8.80838544434638 8.14504469398991
==================================================
Total energy (eV)
--------------------------------------------------
-741.206848473670
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.780094727252669 0.474469827999723 1.29985160788317
-0.389149183371118 5.721493704696329E-002 0.397112540741082
-1.71671043863880 -4.371317989109891E-002 -2.04270847974144
-1.04454248174714 6.123642722520907E-002 -0.414463500893118
-1.22195057436467 -5.804149145980831E-002 -0.249285485510528
-0.181215037710061 0.110023814963329 0.364896310039390
0.163110778828847 0.497937316750058 -1.48705401548764
-0.761470134940510 -1.32623404285065 -1.14749776642050
1.96460162978562 -0.547210735678321 -2.14900470768820
0.186774332521278 -0.869932986542267 -1.79114195024392
-1.33229437729197 0.344612467457644 -1.05154945495502
-1.51115269172042 -0.611541025556077 0.594647516679673
0.176381312202690 0.485211054522166 -1.51731105861061
0.408094060808136 -0.419756540210777 -0.313046257670938
-0.489740445900636 -0.560069475868692 3.61671789027372
-0.413510364047216 0.244984681782639 0.930784148680313
1.19275815515631 1.56934106358263 0.598713758716524
1.30134459241379 -0.771910023868626 0.363395284403538
2.07000909345528 0.338766521003912 -1.50679961231223
1.08859410814041 -0.423410772592377 -0.380901647117933
-0.869745246896915 0.793593917315395 -0.121755215200594
0.652082312853664 0.960058183972741 -0.480457406572283
0.284135184734615 1.28784091103188 0.437689629560671
-0.216709098464307 -0.594376698871034 1.33512264408441
-1.75615285156103 -1.21363705226872 0.182467227698511
0.560739596886436 -2.29157767675321 -5.38548786724099
0.588287795103999 -0.502012105408517 0.953853498770139
1.84598556926588 0.765543155134582 -0.708737091775100
-4.986859179247771E-002 0.785901423765517 1.101256023071151E-003
1.02231378557660 -0.309917881300638 1.43466753424675
1.43746390682298 -0.268066830699587 2.22532015964517
-1.11713816321145 -1.73166723157046 1.13259057963256
0.716209901501720 0.113969863774335 -0.146854053221038
0.464182886334460 -0.406413431276279 1.02561923584549
-1.27990735241525 2.05401974552104 0.326349705592006
-0.945192959878027 1.39559566859814 -7.142095522658896E-003
1.56078773706150 -1.02575179158108 -0.674751036203955
-0.165282514190447 -0.611842589395977 -0.128681689561698
-0.323415686339671 0.596003436543104 0.946227155707709
-0.163269163007365 0.494562913938812 1.43654846754430
2.99877907811269 2.27549714938956 1.50037009739180
0.258414777378721 -0.262939721169318 0.960026053197327
0.203249090590128 -0.296194781764346 0.168713594270579
1.32518565739135 0.727341161777720 -1.42084263236986
0.451208442463998 1.12706006589784 7.286220594429664E-002
-0.480845264314520 0.482611106800426 -0.137443473226254
2.583617710771515E-002 -0.398449008871482 0.271089620874803
7.147071639936398E-002 2.082840602825257E-002 -0.476358276509899
0.862853880305479 1.03751184148655 -0.716442824186086
-1.76048236019349 -0.448651950312074 2.03288324675280
-1.06183640156036 1.31825997062411 5.261462610622769E-002
0.494913557280945 0.333800191090225 -0.532409674468979
1.210037938222269E-003 -0.511946495065145 -4.208457512040967E-002
0.450554464177606 -0.563761490915926 0.939001533779190
-0.394883139575333 1.05390294698681 1.45158390495943
1.79896624850804 1.81218336110640 -1.52398423112908
0.204085131350427 -0.142740728126652 0.288876063482689
0.503867495523891 0.322823852378758 0.292243781489264
1.82181284735832 -0.298601806565232 -2.31320390241584
-0.307262695169181 -0.212277482873719 1.63233266763703
0.139730448451460 1.58162075982102 1.34537890168910
-0.617107377250224 -1.24083718212494 -1.58543114015576
-1.29982326142201 0.212890786459331 -0.871957337187417
-0.701227951166165 0.103480291188573 -5.276516967601860E-002
-0.827019694102352 -0.925367080758171 0.539556335536623
-0.303618486175490 3.045364376516243E-002 1.12444943309620
-0.424643048384722 0.663907845790946 -0.337873205169310
-0.651716723277316 0.480289157212973 -1.69573602510152
-0.107725320053439 -0.602535273290901 0.330691529111685
-0.535742199548949 2.15021933931784 1.21858254018147
-5.882789887745560E-002 -0.375233382573462 -0.338022945283479
-1.83361964137364 -2.55706689497043 0.285469689885697
-0.256793980374666 -0.355510579712696 0.502260906083470
1.01369670871869 -0.497740729782043 -3.192833189978425E-002
-1.98344301117102 0.206076159539919 1.35538487257800
-2.764620014077788E-002 -0.271769253633350 -0.296872407448188
-0.268043580951329 -2.12026691109508 0.614065507679174
-0.173121072852835 -5.860961602093091E-002 -1.97238823423825
0.106277694213589 0.128671194673109 -0.974392190760019
-0.314040641482238 1.38400681673469 -0.844187365935006
0.510083275865538 0.488225609466027 -0.750967588272301
0.905841021700036 -0.752802682058230 0.158828278294809
-0.850245675701930 0.134789289724399 0.680543452959993
-0.755940066370394 -1.28386321911341 0.491802833784004
0.190359686420237 -1.30610167509432 3.64473360891649
-1.24232415782072 1.60151944356978 0.365589299987279
1.55133483083397 -1.39692685730368 -2.04195862055794
-1.12237858873701 -0.993169920635524 -0.983548639887509
0.507952144497856 0.417730713165821 0.232603310207458
-0.592456565631679 2.180876596965899E-002 -1.21759987516525
-0.631604852300428 3.715697995571865E-002 0.279234180023704
-2.599633074047493E-002 -0.235498563416154 0.957740352412373
0.668073370242124 -0.303211628036382 0.988643545683678
-0.352085800198545 -0.644235391784472 0.586393291973311
0.840943360820989 -1.83115391890907 -0.814033138275284
0.389419120215164 1.12877872811912 -0.941075925987957
-0.821476622247889 0.293388585647087 0.647717001898815
0.430216076545206 -0.686056058173785 -0.235694913375192
-0.190903131841788 0.640876543659645 -0.458571283583247
-0.950006934736253 -0.500302410966690 -0.569057066597792
0.834340456265500 0.871658707316545 -0.216354900330588
-0.452876821044484 -0.483749336878094 -9.273934782524711E-002
0.601780508145669 -0.280221407188473 0.371134800324870
-0.302783933297561 0.910710779193140 0.217324710965811
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.70740339239098 32.9878751023561 38.5195235586540
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.3563338568723 7.49860414016457 -16.0792437961186
**************************************************
Configuration num. 457
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.193983065852581
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98663811063801 0.386248488975481 0.129484126857522
0.821504554749601 8.92533176879629 -8.785837130210229E-003
6.331195182287294E-002 6.862003282728589E-002 10.7131226972974
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.07857431021476 3.86979139642398 0.172950017125304
1.58848189376882 1.63566852360129 1.45650628601297
3.75666371406317 3.51655517361977 2.90785195843529
1.56609160851367 1.60607011838427 4.16369369899477
4.00418682046481 3.76496998047047 5.51425886989971
1.69726557070210 1.68002853366899 6.84400902508775
3.85379537764527 3.69496392423841 8.20835912260382
1.61714788572070 1.72508325111145 9.47920475394035
4.45238353490973 8.43096675908179 8.709033076628349E-002
1.93937842964499 5.98035483953789 1.46322130506939
4.14865975760427 8.01839987355043 2.78790408243213
2.03951349283912 5.95736537777869 4.11106284361807
4.61375919292042 8.56600283143165 5.49905957118968
2.02567603359387 5.99756546702510 6.61887399930261
3.94449593293390 8.05879388186613 8.14026818476789
1.90030337338350 5.93937753204731 9.57996834094209
8.70912225653798 4.32478524380155 0.133947007479507
5.75190050141794 1.37564302540117 1.18723499539634
8.25932116748293 3.95512373358277 2.79900502781219
6.21578086335253 1.95045972460207 4.13762733545089
8.83910067284878 4.36021251283765 5.54860158442391
5.96633770370285 1.70869352164112 6.69190327407642
8.19471899893375 3.90609236865633 8.09779862882158
6.35754686944430 1.98040001054009 9.51290581486721
9.23712225300352 8.83830450493007 0.122370714045802
6.14054273996202 5.95256156556615 1.17730886914478
9.19314272545449 8.85841647515481 3.00694719983922
6.74435649795109 6.55381269144043 4.00964474732079
9.32712877158907 8.91959662616283 5.61556967544321
6.14961691274147 5.93913388509594 6.50106523040693
8.95574285272008 8.54103944343350 8.22653586828438
6.71330605115212 6.60764199736215 9.19586633345767
0.808589364573897 0.732655938740535 5.47884859643101
3.02715074889640 4.38447269171927 1.47882681668386
4.55854728426799 2.63162407712298 1.42776368796804
2.41946662960169 2.29405932115664 0.137054318494181
0.814911971865829 0.853429202349413 2.84192278202161
3.09618517170593 4.48486062544580 4.16944563164658
4.61344055526873 2.68507719065133 4.31909468050184
2.48953268093334 2.32835606186223 2.88159305011588
0.625731228974200 0.786745030506407 7.165169498760666E-002
2.99936320653534 4.44464197866054 6.76070671807015
4.63015252771055 2.78394046281076 6.86168508666224
2.56758078369908 2.19394915090400 5.37888538630159
0.762471733721605 1.24187314397719 8.12923963932347
3.13258122281021 4.69266149200981 9.61462897803586
4.92439595177955 3.02527321155777 9.59541117347862
2.66147101825256 2.52504036453617 8.26293977847709
1.05818329845379 5.19612616953578 5.43378626703085
2.71860143311414 0.155094778030775 1.54983087364884
5.06576750799370 7.47675231706847 1.38271813119657
2.68025031651727 6.65120123977200 0.119326582427802
1.07595925312572 5.39184396161029 2.76964573786665
3.69427606270771 9.03609847152420 4.19008473481238
5.15271944680448 7.45469113374366 4.06345578111626
2.98996890283343 6.78586760415990 2.73488744682662
0.816211855549431 5.13540051230722 7.950496093546820E-002
2.74149084009371 0.209539143075301 6.89079047944694
5.00171432373855 7.36489231879591 6.76979682104742
2.87278203265014 6.80649149299503 5.38853412342947
1.07575995846942 5.35640827908640 8.08765992281521
2.73096474812536 0.198379297025435 9.44179619321663
5.13574015556378 7.53828259149683 9.41688828171383
2.85740570288583 6.74358503073608 8.14771284581170
5.16556015512071 0.518933184788081 5.62298199549945
7.60372476251211 4.77693000808725 1.41199236468314
9.24417176655689 3.24108511256052 1.56844314830059
6.75534812960969 2.29553068832254 0.295163795184537
5.60818505292995 0.841226678599054 2.78915338680037
7.96708293763881 5.12750230601606 4.16958842150853
0.313385135843200 2.93158071408252 4.14088069203481
6.99241086341954 2.90609012678478 2.91668493699285
4.80932460109785 0.567970537731957 0.117295247714941
7.69585914371208 4.81913793974371 6.66716652292725
0.450633604820107 3.09572986351945 6.80019404758521
6.76220778825103 2.57786020789294 5.57609773807534
5.48061152700119 0.956869112565368 8.24640777374401
7.87418470864564 5.04958534909136 9.39462166210389
9.25929821815586 3.40204644082919 9.64355270816441
7.00345997995016 2.77752203923904 8.11223317124468
5.24923954428622 5.05431029695927 5.46412359475028
7.69576254301382 8.86342218192747 0.933916719650029
0.971666262149096 7.67177719115762 1.51684119277028
7.00160226370614 6.84253784872007 0.103858174047755
5.99475272248855 5.69887234978828 2.78585102549643
7.54529424276986 0.774154017786773 4.41876146021263
0.917018163827558 7.62605807517776 4.14871066701034
7.59963520746923 7.69470565829273 3.05282829365876
5.29383991297506 5.01136594611598 0.292533907866680
7.53188145006935 0.680740699366448 6.88510494947791
9.62363451547929 7.64914750681171 6.72940475140822
7.06382989530457 6.92571815815196 5.54918193805113
6.11893236373215 5.66154277641356 8.07231130287385
7.64418085867569 0.781309795453189 9.43615606033779
9.62479770884299 7.60791405554559 9.75434722523522
7.53815301301689 7.64643047921008 8.25546432034971
7.16810402302771 8.04752175250247 0.496945986436515
1.35646974402401 4.43882029589430 7.95384003223236
7.78384697938743 0.974181609144134 2.23903760271737
1.31261394310735 8.34313690070839 8.25664006121273
5.01217452387500 4.18897098669908 2.96344288680381
4.68476857801100 4.81293841414035 7.97614053266991
6.91168186089759 8.66006975265663 2.88831120602523
6.73356435298409 9.00179451498796 8.16861596797712
==================================================
Total energy (eV)
--------------------------------------------------
-741.003471769178
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.274276063559472 -0.747882224406404 1.74393206584275
-0.203027893305117 -1.18611249929351 1.12227961894264
1.47147957230684 0.148529314397329 -2.23073490583171
0.306544030506956 -0.964389662159473 -0.706650547350968
0.978134364062363 0.994035666613293 -0.175297978954689
-0.241989427691719 -0.394916416594684 -0.717317196080103
1.53305758247827 1.04989560244194 5.831233852730044E-002
-0.383208796333358 -0.224518445125347 0.559543052231063
-1.25839520858791 -0.432557291000518 3.380131073695253E-003
0.501858907559279 0.567138832075584 0.826813768772696
-0.782716093634127 -0.585184031131235 0.896287819604542
0.238925355567089 0.894258365763588 -1.25377343847961
0.932369578054824 -2.27567554659684 -8.836048290991196E-002
0.125364424252547 1.71117878986858 1.59947922441144
1.16620177101635 -2.27887873303717 -0.219769647347563
0.844291254451478 1.79719288051611 -0.360593156194899
-1.43536541426911 0.609480016046799 1.47139661745743
-1.12174707043208 0.362979156350580 2.78462321424045
-1.22667818827600 -0.196673621448694 2.01873453803219
0.874869673549568 0.214576782421777 -2.17892953023389
-9.442227287185812E-002 1.51914036099809 -2.58732636989091
0.329964820907823 -1.42802603399936 1.04131951917630
-0.283860185491080 0.650872426995562 0.911583297537625
-0.804572984836949 -0.389645961006110 -3.04935043708489
0.963265433706574 -0.200966322231561 1.50756443420297
0.617337977112676 5.238121293181531E-002 4.27695643853456
-0.506870272219084 -0.273435396572298 -0.618018174474744
0.294500584436420 7.147950252144926E-002 -2.79450330507488
-0.412800632709929 0.492623181142188 0.302512699276012
-0.544936390336759 0.375765201549499 -0.681773865457181
-8.512731353391956E-002 -0.212356075140845 -1.57384975733581
0.372931613489244 -0.296778726051826 0.786273757062586
-0.484415945715585 0.851707102459679 1.19889841871355
-0.383970051853242 1.52048612313730 -0.366954085492647
0.107402257568934 0.461016318636787 -0.678196532285439
-0.731087478017819 -0.204841129574363 -1.07392824198779
-0.606274215457527 -0.643570451637124 0.342636707738118
-0.983061785162522 0.617002157841410 0.855214514813940
0.758507387182543 -0.754861414129340 -0.329847305151883
-9.573165526488812E-002 0.604679843634212 -0.932173573879143
-0.301392430590140 -0.605838450982851 0.297629206329836
-1.28235260358907 0.930411065352582 -0.787461743765585
4.966817599350234E-003 0.195223363986710 -0.490191850127758
-0.987691304636291 1.72114047937115 3.16844102624595
1.27820478245248 0.380517776031898 -0.127018663421500
-1.510085740712673E-002 -2.03783212136038 -0.331151257866019
-1.19710982423497 8.916241556825712E-002 -0.713141761771993
-1.29357420135578 -0.843823581715310 -0.177344596625585
-0.124971361248503 -0.198956040230782 -0.801781557808781
0.222073209641659 0.159034068879125 -1.34523081647323
0.201149238066870 -1.26862633455925 0.139616893946666
0.695349880899800 0.202418177059412 -0.145599298515383
0.506932971821116 -0.160169904656174 0.426845229871112
-1.51176595002379 1.31670946682097 -1.63270663556153
1.23806658192290 0.468297872136642 0.752770703980524
-0.512068562072269 -0.873926733441436 0.800827129693978
1.87348083830477 0.498025239937245 1.20536892434724
0.775126528564923 0.220917640944864 -0.221057087253787
-1.05565151039916 1.28702288441292 0.355749968563553
-0.956426701546135 -1.96220624291474 0.397747351503743
0.313884288606373 -0.607473902113586 -0.107439591798140
-0.479323061308173 -0.107734242968384 0.617480177068249
-0.354163029059469 -0.329839979531483 -0.465392344510048
4.346513545032220E-002 0.704354521792710 -0.347277856740631
1.04706000272502 2.04133181979990 0.629606689323415
1.20703834396546 0.604660758454203 -1.93002166761458
0.730855380940870 0.957994249002701 -0.434844858205836
0.944144334447200 1.24663506461247 -0.117709164426110
-0.836753793791722 0.752368741810627 0.814015194106042
-0.610053497604471 -0.603298103548433 -1.05911185594591
0.381725624971405 -0.278046828472650 0.380649935237925
-0.441858133693945 -0.649642773933291 1.73132120274426
1.15076513583233 1.57521581289053 -1.16696252301498
-5.324850672091518E-002 -0.120786216813950 0.799192904469844
0.563633974260240 -0.181088056554608 -0.412600219732896
-0.431332597348929 1.16831821075379 -0.359742585718762
-0.540551825038919 1.40054503399408 -4.346226488454445E-002
-0.771655969079952 0.395864530601969 0.595051856834423
0.928244256077568 -1.29157303159056 -1.28205801032024
-0.246552362535014 0.455093592048805 1.27041542432531
-0.391164704303426 -1.14726955147876 0.821461911061524
0.691663377494603 -0.178814885840954 -1.95160859942722
-1.18421986106232 -0.649524315203701 -1.17206581278323
0.245738934644699 -0.874396302615590 -1.48661731375586
0.769702367196093 0.974576575714686 -0.203604813519322
0.409589268364615 -1.15563842611726 -0.668612111590544
0.358934673896157 -1.28930796208592 -5.173076397707582E-002
7.061023161357839E-002 -2.208559745834142E-002 0.474696141869952
-1.68692726092268 -1.31895496605566 -1.75131371179768
3.946378463424310E-002 -1.16926076918947 0.149770039724352
0.236535959626422 -7.533710430235888E-002 -0.577726194490973
0.154092180001628 -9.093119069773548E-002 0.856051267654505
-0.443432271065120 0.124159410842235 0.345335131965363
-8.018732020630934E-002 -0.809182289433367 1.01768120243757
-1.19206026868730 0.394896549352525 1.89345686863597
-5.898597834973847E-002 0.223218112784382 0.522911605712190
0.647717708945652 0.536482214993770 0.393959253055543
8.277202564856648E-002 -1.06072481566120 0.126804875649181
0.363182482135773 0.357310496114306 -0.172814957204090
1.38321120965320 0.870894333496720 -0.712095823595013
-0.432476331873140 0.535649823431691 -0.670599686458258
-0.208733621590707 -0.594449902676601 0.572455821587370
0.581821152123012 -0.733827076833718 0.374175713379558
4.827602041693639E-002 -1.37175310613568 0.328772010818442
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.90079217651564 7.37003320477416 0.902802046822781
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.8759969317395 2.54919734796566 -18.9551840758869
**************************************************
Configuration num. 458
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.185766461729699
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99396885141124 0.387979957337215 0.126847515379922
0.822849506429209 8.93865306775284 1.353752392515669E-002
6.345886877988328E-002 6.877926731813237E-002 10.7379827646536
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.08328201884469 3.84828309606138 0.221443334564497
1.57816416140018 1.64862942684553 1.41715133695945
3.76963724173875 3.56350775010007 2.84490024933071
1.50993395326949 1.59389281273167 4.20159270012860
3.99329559603471 3.81099341795390 5.50837961329576
1.73016066185880 1.72353156751585 6.86529829546545
3.89993173903148 3.69242816589037 8.17887158576361
1.58312146921310 1.68804586657142 9.44690605468510
4.39230656017667 8.45558563344837 7.795649409364884E-002
1.95513821160409 6.00342697486740 1.48568341378185
4.03782788221889 8.09480052901958 2.84635686098646
1.99919619715365 5.96601529097128 4.06653104728279
4.66706020607903 8.51114954367843 5.50767774028198
1.97955341310186 6.09807167056139 6.71250268608911
4.01708221271221 7.97150892861403 8.17921844464890
1.93372737709594 5.99134811470444 9.57123937228241
8.79759642553248 4.42109844047756 10.8517513215851
5.72469676046668 1.39714619132012 1.31207885879451
8.22441685532355 3.95751127453719 2.81965536090778
6.22568081502572 1.91138707686693 4.15702836829826
8.90284342509665 4.51003249886162 5.49480721673471
6.01696092165462 1.67522351725474 6.76441470277848
8.19010520810546 3.99892646819643 8.12009556468475
6.27943220363422 2.03284822438205 9.43229372337144
9.32756698879284 8.74510885068048 0.188167282802975
6.21007403553050 5.88226297730548 1.24650153517719
9.26537195202600 8.88528231594429 3.03558533111999
6.70268656118472 6.58950141574688 3.93914639070372
9.30454552975434 8.96389545507329 5.70673313278691
6.18686208609233 5.92661574660801 6.50753017816938
8.99367718832514 8.54528178314750 8.22365787803665
6.68801678713923 6.54957595769896 9.25360411918783
0.771141305979185 0.810416085103338 5.56300542590268
3.02113320318261 4.49043380428068 1.49213493250677
4.60217554372860 2.71067472184095 1.37341447355889
2.33779476989888 2.39199804795922 6.741269738850948E-002
0.875529336342091 0.784646098648103 2.86880680903768
2.94051613453365 4.44476886607710 4.22043436311199
4.54560009358350 2.58659088899746 4.37376427017327
2.54105210293946 2.33234196718820 2.83339403258844
0.718836820829449 0.783079276893625 0.181268117285342
2.89933053604987 4.44602348569563 6.79133407958799
4.63864042461650 2.80547826936111 6.79844032711051
2.44085232113344 2.34999591044836 5.59972028686562
0.748971410735479 1.30553450783527 8.05382825853370
3.24557707132234 4.64934714505833 9.58935444230043
4.93087541797322 2.99863864664400 9.59931472429398
2.63690417137941 2.50783239456691 8.22603866083589
1.06228699428301 5.23699139176299 5.36568308463261
2.78556963148865 0.186467054365300 1.39904300744685
5.03393668444512 7.37266553449350 1.43859032883197
2.67694021191446 6.71621086563835 5.947989216511997E-002
1.13708376916066 5.43781376252550 2.75365673797089
3.56692835347749 9.07236564882320 4.15589326216018
5.23157704870014 7.60340253928634 4.10908480036352
2.98889387618448 6.69356683848274 2.81999909156113
0.955468505241658 5.15395594146750 0.154443469422256
2.87041942550728 0.221126417677378 6.91599182576090
5.04902813815731 7.41654732758006 6.90207342521918
2.79607906512410 6.68915418001491 5.45060590296768
1.07859799137425 5.23188373803653 8.18978361217122
3.52118058415240 9.08009745250127 9.50285826585087
5.04635146606301 7.55263591179841 9.43713506461761
2.83222263162487 6.82376380557504 8.18155589510250
5.19284022727859 0.582527626314741 5.70667562178799
7.62836357892523 4.77471827444646 1.29585058008642
0.288087712681057 2.91633406885112 1.44269461730266
6.71519896080565 2.30266410847263 0.261307251299762
5.49956306485885 0.927694884727066 2.87513490654882
7.87648044632791 5.06843102355982 4.08918496117019
0.296622653993429 2.91979781578168 4.14746899691856
6.97444042687670 2.87917907717430 3.00486518753653
4.84310024416669 0.577337900906486 0.148039279756310
7.73029327643242 4.94584860289461 6.77577466916618
0.423747967528536 3.19524496325199 6.76283110339450
6.71588677694676 2.65438805487806 5.59518920312185
5.47590605829961 0.935190724514070 8.25852912027639
7.85734737232581 5.15490344465063 9.51681688497334
9.27822988290500 3.35714846643967 9.55191493931095
6.95743784254882 2.85395280685573 8.12817995477398
5.29399723052155 5.00683037612976 5.47702632915977
7.82042998333611 8.88732613551308 0.961724748533708
0.906762145411308 7.54073235364993 1.43862273615344
6.97851370349680 6.77086290322475 0.152244535458880
6.07680793444154 5.72699003602680 2.84407505293178
7.55708307514434 0.598004923510836 4.43009826323135
1.02400564903565 7.53220495914009 4.11316334419822
7.65328098747985 7.71054954347655 3.08105657786134
5.36310535090079 4.92227375812925 0.227717957878208
7.54471641319030 0.639444753835082 6.90840286864764
9.59198679334017 7.64804452092328 6.74625146369002
7.10317228233332 6.86400409390537 5.52864799433103
6.13065483734385 5.58859529981514 8.14431964002090
7.64358743240160 0.677690704385540 9.54940820990922
9.57572231764343 7.56581427327188 9.83507177216240
7.52073559783417 7.65214483298177 8.35649629814404
7.19335112685659 8.15357579368531 0.573210791293805
1.51993272724669 4.38604512580250 8.07266243380030
7.80457094464336 0.963460482637746 2.20553150907126
1.29264882291603 8.41350133483024 8.33976355239944
4.89589045287594 4.40179705835449 2.73615914136750
4.76712289631432 4.80075550204942 8.09017902446402
7.07029914635359 8.55201113602872 3.00229164163791
6.77582710564911 8.87646143071376 8.39707654623336
==================================================
Total energy (eV)
--------------------------------------------------
-740.350058205102
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.433924250922421 0.406052123143023 -1.42689010181564
0.789382264437736 0.102737835594218 1.04299803054360
-0.377423330993438 -0.433963529828169 0.444135629750224
2.17437565071262 1.38061920251648 0.318530999215105
-7.264941125077437E-002 -0.182641521147000 0.175770601544101
-0.518096235392337 -0.379116481102816 1.06053071197512
0.315568681830703 0.335110794495895 0.398514013945051
0.758765278953687 0.650996652973041 1.05005322286730
1.95066822452221 -1.13007678633689 0.729564050075137
1.01792906607201 0.115507912399502 -2.25006250417938
0.785595910230723 -2.09640083492681 -2.06896587251705
0.520505483302045 0.644620442196263 1.42732920552708
0.616759331015046 1.01766547903937 1.36003491854355
-2.893187822906579E-002 -1.89136999426032 0.322407513675626
0.340830369736837 1.72162620534332 -0.620574904212758
0.653828593738918 -6.557124505891211E-002 1.28937688515191
1.04252201723217 0.414561728571578 -0.209172277931003
0.592434004885342 0.915444404534210 -2.40341270993835
-0.434025376291687 -1.21900686170273 0.392065409632094
-0.903033900434462 0.998617915028701 0.114503127983889
-2.05291268360764 -1.58820118949983 -9.635473857183528E-002
-0.790349941186000 0.793280556496851 -0.731824985502931
0.726545523549482 -0.185352246426079 0.548996628009624
0.895450752676254 -1.83293235384839 2.28764326990174
-0.703181830450589 1.71498210243298 -0.481052644758167
-2.15410262234823 -0.739526630887485 -0.319116043310569
0.388696999639883 -1.17877768287270 -0.726441909495388
2.75509796064529 1.63561688635205 2.93308140115449
1.88945930493684 -0.400118686373636 -2.13121660075381
-0.346330939407451 -0.742114789890910 1.51699892467141
-2.47918775147272 -7.294603557972114E-002 2.13409525414604
0.919941667814118 0.386895722189017 2.54799534816328
-1.10190627477235 -1.11043917530587 3.780446418480088E-003
0.407206147508281 0.122596693495659 -0.935261529250937
-1.03537159586947 -7.178999964783311E-002 1.22431953172309
8.784739020237947E-002 -0.596920557301647 -0.261291778054839
-1.30336794136328 -0.359466821884354 -0.756951309968842
1.87746706476919 -0.317088641645619 -0.758421817823345
0.436314740722771 2.02367758700612 -1.98758953097730
-1.43009445320790 -0.299389668023083 -0.279233594200455
-2.27879496126547 -1.65110837904302 -1.52441483678372
0.699770713491901 1.61828553038400 -0.215690108297048
-9.885266350348306E-003 5.011821327081035E-002 1.32483520024000
0.706108229087312 0.313647023916792 -3.87708727434933
-4.956630903784682E-002 -1.80579589367716 1.22034120020368
-1.78570062540042 -0.137632122338187 0.461194312894270
-2.37433989301885 0.381171816287437 -1.01504245425106
-0.181768913229451 -0.371396413496158 0.634628867154117
-0.750880712347100 0.925059578633962 0.499500029673266
-1.39402810502424 2.561406149578349E-002 2.51087723706651
-0.874013760395602 0.581276436007645 8.150991891975853E-002
1.44188604763487 0.235704566929201 1.28264319275284
-2.21682384076770 -1.77315712117398 0.750727504193496
0.802852577431621 0.371577724853940 1.42593694869151
-0.415910206078546 -7.000791878174503E-002 -4.124001516489283E-002
1.60657876695954 2.17226911387511 -0.278537086493460
-0.292983515942573 -1.37881906668250 -3.512007640622170E-002
-0.635538433295599 -8.547374021363899E-002 -0.368393854378755
0.347699920173260 -1.02444930623051 -1.85680712434022
1.81805371993213 1.02988418234399 -0.441759025440959
0.424063376698611 1.87841566860709 -0.370219577275141
-1.44747532479771 1.19294927449018 -0.920439518586611
2.15220135241440 -1.63457892847965 0.374995810431300
-1.43335825345095 -1.03622578534380 -0.847153502461670
0.103963619947588 -0.286556603884457 -0.827882651898598
0.235123074899700 4.745836288304640E-002 2.05775208645806
-1.787036279098200E-002 0.338343784606971 0.288246355946400
0.340800049188834 0.257626348450030 -1.437600157681397E-002
0.531414239498647 -0.666897882746491 0.463376908117166
0.967832154359611 0.440306165238680 0.621433432532641
0.239222774356125 0.227206381159451 -0.234762438892528
0.317761618545149 -9.312832211456614E-003 -1.945591598988806E-002
0.127523767575819 -0.170861230872180 -0.552880967604685
0.123239864418527 0.328645648235155 -1.91294869315552
-0.216636964423258 -0.509842761556995 0.270406969072959
0.513205578874743 -1.43202320558964 -0.547874670351804
0.955421710815329 -0.444608485010753 0.548678927823614
0.967938738389775 -1.94627843739010 -0.875458450319726
-1.17603158125149 1.76613097527843 1.42777270157073
0.713618173046301 8.703871953211414E-002 0.451800744975756
-0.751865769738931 8.967677633551496E-002 0.667307359824842
-2.02065398994541 -0.698960340695029 -0.376255550989057
0.160412846467332 0.373313041195012 1.66264150411478
0.294786326944003 1.73459863278665 -1.87773990276442
-1.32889639920922 -1.30127486566904 -2.67448670644377
-0.223364564991372 0.954828775609835 -0.177868149461566
-1.22384756281348 1.29182728500855 0.765969286478079
-8.808504890681230E-002 -0.470667726261336 0.145252287170514
-0.540603604679708 0.757742714875781 0.727592703885896
-0.717981875608796 -1.261769651510592E-002 0.712945223040280
0.378017168976844 -0.348249336523865 0.380899829103595
-0.464158019802419 0.596334641424810 -0.544810800713619
-0.717730904272830 1.02925804411207 -1.53947942267006
0.226815207215966 0.409356955513361 -1.57796636755820
0.208935885960960 -0.383667664001257 -0.427311997247407
-0.258937381510729 0.664800494390531 -0.194938868540174
0.936914128524308 0.244040162372957 7.257041947926730E-002
0.427678185849565 -1.45903144151152 -0.300051623035467
0.738621515268757 0.153697390816268 0.644396193959602
2.20727013813667 0.548661787624915 -0.628380286475646
0.105566797206710 -6.770010356771022E-002 0.862821203461290
-0.738000461323726 -0.783288375766827 -0.454245021935567
-0.315331628277144 -0.254851322803815 -0.211503898826611
-0.656959477811794 0.604580627949531 -0.421770258889024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.605244676360538 -16.1588483842902 -17.3208304904852
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.5375955010228 -1.80131097535153 -26.3274409583259
**************************************************
Configuration num. 459
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.185766461729699
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99605551263381 0.399171956183250 0.121298830264248
0.825026547779294 8.96104912023157 3.525649267169143E-002
6.356952003710753E-002 6.889919558893166E-002 10.7567062514698
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.01474900553668 3.93690081595747 0.195964424136162
1.58134118895820 1.61560858461713 1.43036279493837
3.78447716449759 3.50079739899239 2.85238259525539
1.63639519813422 1.67276033596641 4.20768638835291
4.00779845047277 3.78814873197518 5.55745437936342
1.63808535616676 1.76735548455019 6.88089824838977
3.88966633869465 3.66547502078011 8.28408088530363
1.59510459529589 1.74370025024569 9.45771654697945
4.45887901455302 8.52752243350461 0.137716573416423
1.97519136966787 6.00896449892978 1.50330402525222
3.98592337291640 8.05835519388587 2.83055451014985
1.90409078621203 5.99952424083763 4.12358636621817
4.76225251061754 8.54274581121507 5.58294634482499
1.98601054658330 6.14935288983670 6.80175200193996
4.04899297237324 8.04619469550104 8.20655806517016
2.03789145244807 6.06077337758911 9.68877795457515
8.78481267299138 4.39809391434576 0.164897569909594
5.69632835910330 1.43426723299077 1.31785022503759
8.26423142931305 3.86877737547881 2.85318622503358
6.12855143375322 2.03354250186530 4.19575272949578
8.85146873153136 4.49201643482477 5.44932415881972
6.03726220548794 1.70974454423967 6.75948138363517
8.12383000603155 4.06628464823351 8.15721541790998
6.31081743656197 1.92373044831814 9.48996587456462
9.38024292539122 8.84639088868088 0.158925599072107
6.14107242710700 5.93601940471233 1.24238018832012
9.33491471305721 8.87369913668365 3.04269351146531
6.72669686602260 6.67032529056045 3.95306662162032
9.31581761356274 9.00362068870774 5.64802700377209
6.22827052013734 5.86918943748173 6.57273032378101
8.96475873869124 8.51349182239497 8.27072801310456
6.75886160409781 6.52256391222683 9.29887968498572
0.745891203747005 0.743937469678363 5.60632719438091
2.99201764768864 4.47297684900553 1.47196836989571
4.52605998907242 2.71219963619258 1.40719418987277
2.34984925988651 2.30346719971134 4.831504905303235E-002
0.862665037342768 0.747954301320947 2.85201110091417
3.08908999981761 4.38295763341499 4.17346716920338
4.51036858377073 2.64300980991095 4.28772377640924
2.50315403619937 2.28781709927702 2.83532379689139
0.596756051159232 0.711315251186416 6.592967641058516E-002
2.89147014693869 4.53801556849477 6.73919286153380
4.69230690206018 2.86844431200912 6.94653917474441
2.44090155220132 2.36480799862626 5.47755396367968
0.736446339371046 1.18411162463380 8.20988697922302
3.05218854157417 4.64990202710131 9.66314019062895
4.77791589567005 2.96588409717992 9.52460145538670
2.63338980122526 2.48508159323184 8.23196017593025
0.944138973172140 5.33952398770221 5.37672962563445
2.61528696100300 0.147576025724209 1.43497191047522
5.00856513124653 7.45509515720629 1.43991692857317
2.82976303984092 6.77896127490763 0.207114656570304
1.02135620188107 5.29554902676888 2.84232087102719
3.56217522896739 9.08956831646198 4.28903642740174
5.25658939660959 7.67346390409220 4.05527621959944
3.01730046541287 6.70366375805361 2.87169164051780
0.951227715728407 5.12838649968524 0.232307072376576
2.92300082836347 0.238150538664714 6.93465222971800
5.10097658420373 7.35049106801175 6.85844548837677
2.90133189011803 6.67083642500748 5.43924240477511
1.18663002435969 5.28332867004426 8.16888496728029
2.63160440772397 0.205659462450649 9.50427715783787
5.00313712538133 7.48225548441003 9.54021902053635
2.80811283472613 6.88875625594864 8.15491286467020
5.22914939868907 0.613318426849474 5.70344780325240
7.65943108484388 4.84083469270790 1.41383713660180
0.385499253872943 2.93366797459870 1.50055662827037
6.67122278516103 2.35454219751512 0.272569189512132
5.45577438045874 0.912786067708184 2.92643509110287
7.88130575348634 5.09426945334464 4.12099827326258
0.373151774059678 2.92066123072399 4.17805568072735
7.02042060593338 2.85338021568281 3.05234545679603
4.95553019835082 0.680745136504200 10.7823754010542
7.73940778600983 4.95756276557682 6.70369957607799
0.412745982012825 3.18554006507760 6.74164412534618
6.83157616524824 2.58212003649545 5.59672863094613
5.52436651479530 1.00769420944085 8.35464654060956
7.82282972415290 5.06168191862213 9.52812431880459
9.21464362617611 3.50864465611719 9.63311073635204
7.02130243423537 2.85986657414697 8.15346823630229
5.26898621624936 5.02499923739671 5.56354774376569
7.80305669283990 9.04724832950159 0.951655735333325
0.835804448835039 7.50722174624838 1.56278348052775
7.05911035739914 6.94067351978766 10.8604919868817
5.96117412095276 5.74769597414916 2.85371449220341
7.55522307802266 0.633325654474440 4.39368630814799
0.978806695495169 7.51730079942456 4.11308419092731
7.68758196484096 7.73537865170576 3.12975182518771
5.33293229491572 4.87063635770130 0.289490566484168
7.44898473394408 0.585963269648558 6.92648358822010
9.62516926727026 7.65775756210723 6.71929723187099
7.08878296193673 6.86467934612994 5.50765091485412
6.08742701055389 5.66250667222600 8.16171448395595
7.67676884511757 0.625805547031344 9.41786286318229
9.60344021441404 7.51286033913988 9.94451420733191
7.43126112504651 7.72125214904884 8.38435553668382
7.56373248400690 8.08287491533479 0.829282803485633
1.59445106353828 4.33927900313723 7.87985696450949
7.92263900501839 0.874442461753681 2.22826159422981
1.27410877610464 8.31334912938882 8.25773483726130
4.92453052585458 4.40054543201213 2.94353796535410
4.60012897133212 4.90324087548755 8.00421319513601
7.10259692788258 8.73353432299610 3.15861688928138
6.82297948117004 8.82332243362657 8.49521951011551
==================================================
Total energy (eV)
--------------------------------------------------
-740.053113648191
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.491863785850492 -1.76256806633032 -0.322962828870915
-0.349341629803914 -0.559570385898823 0.862809912522812
0.211648351659212 1.87427516897996 0.238947479470074
-0.628734499378925 -2.52061079638086 -0.995076242106312
-0.957906249672807 2.28562076845203 -0.337001998153153
-0.859540397715849 -1.02080689626334 7.457227547012890E-002
0.304064483646093 2.02798473100762 -1.50841332194628
0.221157335810445 -0.568872749067178 1.34172489228244
-0.630938010432955 -1.16521589002158 -1.23142932417927
-1.17660530179090 -1.18974950567843 1.71969432266938
1.32828858879493 -0.111199562172456 1.26074444810835
1.61188849287975 -0.621322185140641 1.15259330686064
-1.03255821880804 -0.296419110850159 -0.510716757625477
0.979478745305967 -1.32552656791284 -3.13008682594573
0.148572533149724 0.313423334747284 -3.873221713040299E-002
-0.737054681206147 -0.303935538177398 -0.573709385033559
-0.837902542369535 0.604110481683840 1.52128661673601
0.297863378845122 3.354151080634672E-002 -1.29489662788582
0.168064244372765 1.94457713573469 0.869237587410052
0.718785366547134 -1.54454753533417 -1.17960438240340
0.105595640681393 0.657647090457736 -0.144805773433835
-1.925172886099228E-002 -0.762951158299035 1.79912127030395
1.94626862898163 -0.935754822987191 -0.345971450290592
0.346208814164583 0.561135803621196 0.749861544961391
-2.47427347208659 -1.09223140084855 0.421715822569765
-7.078214666290597E-002 -0.331037124174154 0.540342131676486
-0.507206308429656 -0.505379786388924 0.267216509738313
0.581828593577679 -0.667079177432393 -0.296400599413621
4.919348621116926E-002 -0.978065785906050 0.849018998816653
-0.804070523027005 1.35708406726882 -2.13940492222683
-1.98762288787101 2.037039616255010E-004 -1.49134405261038
-0.252061008935429 0.392154464104372 1.62727370716922
0.554259815606963 1.14175463505631 -5.735115709770958E-002
0.469509593700099 0.403459467579902 -7.091160517449215E-002
-0.345859192804507 -0.552613604386138 1.751442213134066E-004
-0.507621710578546 -0.144442403121614 0.692001983641596
-0.154212388280809 0.700223887467064 0.821534444049697
-1.26730296823591 1.44799734090122 0.663757428172253
2.24089597935037 -8.274390902686563E-002 0.923191298379035
7.065612912541781E-002 0.580573116165568 -0.866682637334457
0.744140589239226 1.71949417732103 0.802624789280730
0.519684322061859 -0.711146233567113 0.281176968153742
-1.197976107397441E-002 -0.617114066666704 -1.84455930717314
0.363257966239063 -0.174749042949143 2.10299943643930
0.773941221772416 0.970302484835106 -2.40357881671937
0.788438145128900 -0.552641711706565 0.363756763608092
8.722578455770728E-002 0.659432109154806 1.99482388464821
-1.06691369053025 0.440433610654555 -0.170998721711939
-4.991385940303995E-002 -1.17023873665459 0.563533176373924
1.54533264892131 -0.563893329432643 0.321542966312936
-0.215218447340136 0.508281760827260 -0.115530407562052
-1.12561310715675 -1.15158301739464 -0.600357101261078
1.95075055281876 1.31246551591437 -1.29871628957577
0.942268557686355 4.213252176011377E-002 -0.605600439363884
-0.446328628661501 0.214465035417594 0.808691787004404
-0.778321575837932 0.205009107799013 -0.816772000188345
1.29551010231939 0.743703058089014 -0.398524960278294
-0.159864682238300 -4.911285570620118E-002 -0.342607377163828
-0.844709752393518 1.21901563642393 -0.309055964092191
-1.12924359399322 7.713957219887248E-002 0.573658452922952
-3.220611574498813E-002 -1.25948729732305 -9.409226541239644E-002
1.27149175829644 -0.921220173565202 -1.311077142467392E-002
0.877677007707440 0.245716443307590 -0.703190887606332
0.496412298234518 6.687710169881525E-002 1.16542751665009
2.644877281731426E-002 0.742314015589327 -0.472467530859280
0.685198341081607 -0.625563125310555 -0.289310921295319
-1.01068941544947 -0.162210314352540 -0.563992811920485
0.334288995895108 -1.066467714230940E-002 -0.677547545790089
1.22871529149479 8.116296440765569E-002 -1.02378069315147
0.373155386513813 -1.43514743372504 -0.567008250708405
-0.810541596912320 9.254791510886173E-002 -0.861344495705891
-0.537819878300436 -0.320171102309267 -0.464860683097460
-0.244270397425128 0.534631094894696 1.18214912166013
-0.531334824841345 -0.267885039951129 0.971152394646100
6.967902645711070E-002 -1.11202046073831 1.34853195739422
-1.04567239513220 0.480974867870952 -0.225268303659630
-0.142011331300894 -2.18404017233359 -1.67431029257652
-0.941618349418599 2.29301671702686 -0.108824088344021
1.98907934331869 -2.37078284514392 -0.428758753506568
-0.535027249416419 -0.544714217529532 1.25412316086302
-0.473809049434197 -1.21218620834535 0.282880019099059
0.699089542502359 -1.24478498763378 -1.14752674985414
0.925180412064720 0.222397658035951 -1.46213530182626
-0.572202331893190 -0.899913887046405 1.06335099305256
0.681300022946432 0.734385983007814 -1.13068877963060
0.295161783432501 0.385686018032680 -6.444847148021512E-002
-7.681375946282228E-002 1.03929099768894 1.52066950543546
-1.04157446500730 1.47770011044793 -0.675564038402867
0.616682099251196 1.99802527809883 0.113226229960323
1.15247728356400 -0.620987225322028 -0.630310287534161
-0.761032705751314 0.855275166195653 0.445550771102202
-0.648390555752360 0.382240848392414 1.44172116448165
0.289044272234849 -0.470754391253242 5.844039842384614E-002
-0.495523506482494 1.68770081959882 2.46895212959026
0.203733766945758 1.19856835688002 -0.361633443513339
0.391797868515435 3.877241406741851E-002 3.417132135329320E-002
-1.23390772865036 0.180257330017084 3.665056978472395E-002
-0.768106715812829 1.79209864174180 0.617716095948152
-0.441483726653704 1.33749562128560 -0.311215108059935
2.40361127155966 0.453765124414177 9.003159164063584E-002
-0.528656728383813 -0.895657556682962 -0.527080264161172
-0.967493130495365 -1.13180376341009 0.692947832898053
0.107416836897053 -1.67392783900703 -0.477073070680002
-0.727416053155480 0.642208397031401 -0.615052141728937
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.0309482041926 -38.4055126780783 -48.2731767930814
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.2268660009408 1.48924460430437 -2.73425564237885
**************************************************
Configuration num. 460
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.185766461729699
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99251303615029 0.415148733709959 0.127107675464706
0.826178752285159 8.97233520457934 5.656269108603713E-002
6.366002499901438E-002 6.899728849680097E-002 10.7720207495021
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95362363714420 3.83489711187516 0.235839039193581
1.51561737344947 1.57445326091533 1.45219594138705
3.75734644581225 3.57564712908006 2.86502967323206
1.69824143619074 1.58072166956930 4.21985177561378
3.92951375887470 3.85641610737631 5.51719818289762
1.59859061097116 1.79096105673788 6.83531872531228
3.85682472369750 3.63544962738874 8.25561736327379
1.56423156017579 1.77171999568082 9.51556048126344
4.52727180067224 8.48003767518995 0.128220393926943
1.88058262676434 5.97327138457758 1.61995348765218
4.02923753390675 8.04871406078821 2.84952310852652
1.91703480859208 6.00438257738400 4.22895976522055
4.72669673839319 8.60333426188486 5.57836389343417
2.10729459286064 6.06273223143909 6.74602189934684
4.05127891001178 8.10330836423914 8.28385622652711
2.07012398504064 6.02803942379609 9.76176193626305
8.77541763887426 4.41188752760359 0.240298898754739
5.72445682732042 1.53514819396469 1.27804986639045
8.26715413040539 3.92821709361942 2.86230031401494
6.15116213208655 2.02304962929420 4.21840068216518
8.85367920712668 4.50818709897053 5.44283583101698
6.08460125150575 1.72747705197597 6.80384195729040
8.17885393008243 4.12928808313310 8.20341172783576
6.35596727206813 1.87343209465681 9.52315097134262
9.34113355561900 8.95442926607414 10.9422144991170
6.12602321543633 5.99436167257890 1.24613399692205
9.26882523256601 8.97079829674900 3.02862110720361
6.72020191216439 6.58529281374584 4.00346223110817
9.33656200266312 8.99602233522081 5.62229782804256
6.20094554745967 5.92190901028032 6.55662468864582
8.97408892224162 8.51869727515019 8.22696880095054
6.74078457453866 6.57143633706445 9.33301699542477
0.838501735322438 0.805575376452641 5.58998057142850
3.04731191564675 4.54630049781590 1.53327431798961
4.45156539917113 2.69745903931992 1.40857294299460
2.35253884200745 2.30690612749309 0.110921628261247
0.829098489374207 0.742600019840775 2.92037928527731
3.05349432534435 4.55055068050378 4.19624698333444
4.60505547335046 2.79857139045426 4.23168915155546
2.45498663139780 2.28469571621065 2.81405518463243
0.509820074175282 0.842633405312061 0.164366326656409
2.92757500573078 4.51565731918897 6.67870017904390
4.67784906362840 2.84826615264055 6.89136623326107
2.56842053903836 2.34648606323812 5.58097287466056
0.796693408560645 1.25317239347252 8.12437250012627
3.02176221459555 4.63895018709704 9.80325530190570
4.74094835185340 3.02373077072828 9.64665656391927
2.59501562946728 2.60844724254344 8.23432347193885
0.955594887752017 5.26468628629593 5.45022051272004
3.48613829366903 9.06621060343689 1.58155732543027
4.99914824023351 7.40865674352607 1.45570073674210
2.76984471568687 6.74686840124547 0.223411007727813
1.09508715053872 5.30623649038325 2.84210625433422
3.59746204179317 9.09452197437336 4.25944199235136
5.19939678131319 7.66668813073127 4.08261547771423
2.92622936945176 6.72649605802300 2.85690833482533
1.01185145962591 5.11658046726552 0.263983120602811
2.87905539513932 0.199228644358128 6.92494189696642
5.08104402517094 7.43207770269957 6.91117234207574
2.87834207930771 6.75435224720399 5.52084794058459
1.06878300602876 5.37070534582646 8.15581253961981
3.57007930013148 9.15690811569583 9.58538962130106
5.14668388396864 7.56895027096997 9.51092150197613
2.88813602129998 6.94526292512411 8.27345736208927
5.18287089395103 0.718259223555392 5.62256540588590
7.61457302356657 4.85175610444171 1.35801546764475
9.24732107095249 3.34703015055742 1.63665946238342
6.73591957396055 2.45950293770796 0.196165314105843
5.47402515074166 0.830549587616233 2.75455762496036
7.89700434899359 5.05572597231333 4.09252731250120
0.408985402399951 2.94298337140176 4.20128233059866
7.05020006046327 2.85499782263840 3.03498769268329
4.93608060050890 0.746488131435128 10.8114732123126
7.71209463033398 4.89971644842813 6.75951751354611
0.432477967709695 3.12479147429862 6.74480242515349
6.77651758730364 2.54757151465621 5.59026004702513
5.35383203444117 0.890156292722998 8.28651162085166
7.75907428534862 5.14030507663259 9.52699773516893
9.31566484495954 3.50104084008570 9.71565721475639
7.05179836435120 2.79100180169546 8.30496762567619
5.20316056391751 4.95134653304945 5.65468780220514
7.70946928186147 8.99873497816930 0.859019489400869
0.834648465388730 7.58558419764513 1.45279968527714
7.01706175474116 6.87488283015455 0.133861675312571
5.93287153558205 5.79174387850388 2.84453129617877
7.57798704930266 0.648212827103800 4.37463300469180
0.910730036075298 7.56624545951413 4.18567868372003
7.61123652435790 7.74973729944803 3.14794368639856
5.29342960647800 4.98353836688790 0.290805277786008
7.43382866512635 0.510271739909067 6.84868573031732
9.63031305329654 7.72807045513129 6.79251431679286
7.07620523735898 6.84889902979253 5.56059418971381
5.98066459862838 5.70115195270953 8.16867874607227
7.63173549218196 0.651578392774651 9.46036036646551
9.67121560551517 7.60017380600599 9.92325402718184
7.56656213707330 7.61654196478081 8.41864821731496
7.29586391896191 8.39270269079630 0.228226252597226
1.32226940058428 4.34636533299809 8.07064352482198
7.77755038656011 1.00450687293194 2.16667196335552
1.28510131762790 8.56840662074744 8.22748136041849
4.98551746527734 4.27911844834903 2.92100002941886
4.35467808294008 4.86632930893239 8.22529112693337
6.92018374211427 8.67040756287506 3.10102462524834
6.70166542366074 8.97147580402865 8.29733237601785
==================================================
Total energy (eV)
--------------------------------------------------
-740.825747623214
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.12772560194289 1.80961973573722 -1.13050441573074
0.715180029936079 -0.380896802415693 0.861307351045003
0.170477231966272 1.30113153924494 -0.786349068540397
-0.287692420762844 -0.227353687092836 -0.112424479254666
0.986754425148144 -0.635449528280371 0.259597950352328
1.21091501054120 -0.439066787658947 0.818440569220364
1.16220410770190 -0.792574479211429 0.433460478576947
0.757779606694979 -0.245316219206014 -0.295120809091094
-0.988062141485875 -0.396918188951632 0.302359891159912
2.29854523014880 1.27341670476974 -3.54626832019072
0.183919782511301 -1.17659151413439 0.217942876983249
1.47852626816591 0.316523509007379 -1.59898609603741
-0.218816319878808 -0.273363946724568 0.983425801442592
-1.48335298071918 -0.311754966802964 2.59362699659761
0.861949445863684 0.120939558064825 -1.56915357718998
-0.900434236831881 1.20655241957566 -0.619962267380945
-0.224406309989427 0.883346730750496 -0.295249556552284
0.135634948248720 -0.240858525459100 -1.47578606264572
-0.787528339009381 0.295212928121576 0.426263687699250
-0.442268551575944 -1.93027075555719 -2.79068621360901
-0.661397527924353 -1.43926456763810 1.33101307440881
-2.00254107008606 -0.723748255826990 0.504857913301856
-0.100770115781677 -2.18604416343701 0.300322681195115
-1.65055938463092 0.191911438383820 0.388174346577593
0.360273545770587 -1.29058720031240 0.177448111647895
-0.486406962899933 -0.879428873866391 -0.141265254690219
-0.826470731596866 -1.25279081624091 -0.735600248273312
0.717668916562386 1.38279199541446 -1.91557537860735
0.927516186163345 -0.585516118675356 1.91739953178259
-2.60409482935778 -0.658090762749626 1.88898658017793
-3.314818842105882E-002 -0.709746832638078 0.671723770146973
-1.18977141002491 -0.791859115421567 3.458409264989604E-002
-1.61746440078178 -0.700295387106389 -0.611343870006234
-0.197426138740005 -0.711294975892085 0.389079989805520
0.855612890971377 -0.668469506524306 0.467328981696497
-0.878766535563865 -0.611656629367879 0.472712531919172
-0.880269390135278 0.307601309986021 -0.502657498659437
-0.366479882909506 -0.457596545408667 -5.112049952391557E-002
0.169270036056596 -1.27277251384463 1.30912745726078
0.576342153314347 1.27625519732214 0.407751296177392
0.298984057237703 -0.682790049244615 -0.838024286340615
-0.944502350606961 1.04929614120667 1.34616491666360
0.311534671285311 0.112869869443801 0.487083756859448
-0.443417842429172 -0.121827777940733 -1.78857799165166
2.873065862477282E-002 0.414178181712313 1.82187345214966
4.729947362686392E-002 -0.774414549446000 -1.02123592123988
0.349023092355609 -0.780949617837759 -0.883296957961808
-2.01157160091053 -1.40029100137618 0.528516624268921
0.792626253094252 1.26706959846447 -0.242105022883669
0.554071596818608 0.700454008537603 -1.34890407015115
4.825906838732491E-002 1.13131083881208 -0.613755204140942
0.175803042077932 -0.110874674279823 0.889589057062355
-1.34506884089935 9.578246948948699E-002 1.98034842741014
0.162181125822384 0.828179451024295 0.228335092301809
0.756721113212693 -0.603850482454597 1.33782225057225
0.273983986139519 1.40190136899700 0.895726214297852
-1.27723343299445 -2.904329445168832E-002 3.083407635540817E-002
-0.316414078804577 0.963327255840557 -0.293383148266061
0.244662938661851 0.546330162864894 -1.86087957020215
-0.305351001356463 7.977970590948269E-002 -1.65993110960096
1.82333310267093 -2.42346663718209 4.301700091438766E-002
-0.872086499662205 0.695636298308523 0.410272459488606
0.413851805791856 1.874237201946389E-002 0.480838185539854
-1.58582767406403 -2.50137407533887 -0.415067596615310
0.196027864893543 -0.109713531829669 -0.638811705917410
0.437618525709414 -0.102021808450970 1.53749544095333
1.27464467245715 -0.763536499815993 -0.667378520436365
-0.570004599568725 -0.881973118417915 1.29515561610656
0.522935377130341 1.38837114600246 1.69787851338577
-0.412784610061796 0.690054520276942 0.629474974261929
-0.447467571452151 -0.249845381000795 -0.992362624163619
-1.03219036018094 -0.486469849517036 0.222843942931921
-0.167272299549911 0.317130253045109 0.441756994262930
-0.439936072955310 0.250982240208278 -0.683584402153376
-0.787300916894132 0.573317410307702 0.788070021810105
1.15731051297439 1.89086123933558 0.920636685508434
2.32873041616690 0.912632791787168 -0.474576573885033
1.66627761889229 -0.995943215175105 0.149169391767398
-0.454925482572223 0.256054652892591 -0.711705929860169
0.195012749397003 0.872728252571192 -1.48820002920693
1.52898303019493 1.43408331438116 -8.565421919989234E-002
1.63168906330567 0.768177382554789 0.947286017221586
3.384847075824710E-002 0.286305073340998 2.00255688393872
-0.547963234868867 -0.255213156948338 4.680997600468940E-002
0.913024920638787 -8.291785376256329E-002 5.729011864173312E-002
-0.742777693435364 1.37406060779938 -0.553041006720428
0.753531724552007 -0.463839994073170 0.147696149244551
-0.621032164717014 0.199602062074764 2.986697990505428E-002
-1.03934882403978 -0.290070715798941 -4.151510564581577E-002
-0.201697006257296 1.16660117585236 0.344830334883696
0.838602653055817 -0.772163257998512 -1.22449822495993
9.747687284821933E-002 0.574291337970606 -0.248151075749336
0.771813908268662 -0.227059379153579 -0.124129896215490
-0.436670859447136 0.821122135422154 0.117303465948351
-0.212786729081965 1.26034119169613 -0.220626892105449
0.181819709487148 0.546563205885632 -0.665910934468320
-1.34065713431557 -1.01653798008534 5.950320300361570E-002
-3.651349897448463E-002 2.17444104817205 0.173059176042191
0.424444009374199 -3.259999770090235E-002 4.686317146566695E-002
0.419576907831266 -0.402107920404832 0.120651796565809
-0.315275700139087 0.420751578544567 -0.774582518734183
1.27764821157786 1.94624199481897 -0.335722640545979
0.743224626048015 -1.00445512300853 -0.657776330428284
-0.654335533060489 -0.236451763950605 0.275350449782926
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.4048918495101 -34.5174742958943 -28.7954301652648
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.26691757031207 -17.9659096558236 -17.3743367000430
**************************************************
Configuration num. 461
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.185766461729699
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97433274137639 0.436263030538623 0.152239882335437
0.826704891256193 8.97659687043734 8.172442603222557E-002
6.372218599513885E-002 6.906466107767571E-002 10.7825391170343
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95908379816477 3.90680661586877 0.182965051412485
1.52948528705865 1.53980670776034 1.55530539252216
3.73171126367102 3.63570789628736 2.83735766467122
1.63422870548743 1.63804349868232 4.14355378751235
3.91219282176543 3.84375471630331 5.50141262344885
1.68765642305735 1.71731799082134 6.89009530006551
3.87016995402005 3.76252170177299 8.28370266474064
1.59573597937175 1.73433792346878 9.59516106767466
4.49616882594458 8.53909540612754 0.205767267442221
1.89165620651342 6.07252458625374 1.57251782191978
4.04052649562194 8.05702550943010 2.92648465514768
1.97993744640919 6.09348955133708 4.14878743499876
4.67384237769098 8.65606908694113 5.53407477025853
2.01605973329596 6.01531068772389 6.73297306916207
4.01019298540610 8.13640736664879 8.30749243152817
2.00160971725083 6.08512753410613 9.70236541382807
8.72532572729432 4.41542733004904 0.271923686086506
5.71870155328810 1.53795094651823 1.23261990998542
8.23399352074810 3.91540520721034 2.91766960030208
6.17244991627530 1.97064064661713 4.26895364659834
8.80470169488471 4.46431034107391 5.63270190446679
5.89952152092359 1.70754997075959 6.66010664237653
8.25760604652982 3.95566535684222 8.29896386337522
6.31548383713521 2.00017407464530 9.47029679692579
9.28533564464396 8.91793673843738 10.9934431195992
6.06201873724362 5.96790268672479 1.35373307897732
9.07910463908816 8.89694495500924 3.08833632196187
6.79709016626585 6.59127180669785 4.06072837487762
9.35288202279195 9.01031205745748 5.75497531760659
6.03694242306464 5.96286671476147 6.62428827564801
8.95135740096340 8.56975941947668 8.29508857110344
6.73998514396036 6.48791263702931 9.41102276880907
0.748991807786016 0.779473628199455 5.46402980352533
2.89192783202799 4.52543452994081 1.50657965107524
4.46692008713670 2.70397983603067 1.35880823470285
2.38799041287521 2.13912975452238 0.238464786465402
0.793455178685761 0.731225756137925 2.91010797591738
2.99995385650620 4.50194539597344 4.16839224945175
4.63657932193001 2.81516549622941 4.25581329987504
2.44908476170880 2.39624093702070 2.87090850129775
0.428486559029428 0.702294249612249 6.767152767241157E-002
2.97323037855007 4.51909961849482 6.77065351273534
4.63757315967592 2.88960076956537 6.98181366514569
2.42925183777174 2.44792062904019 5.48868356400535
0.818896597123899 1.27892905489982 8.17534251974626
3.02815758682805 4.61214551725606 9.73014042657653
4.84909578640661 2.97976022155588 9.53743090753541
2.48420778686699 2.68831404347032 8.29087529656978
0.997448815717190 5.17610851329905 5.39040728330128
3.50283696200560 9.11156767220578 1.57375600658400
5.05862587365473 7.53147868248535 1.46388895533131
2.78817704208519 6.80223383066671 0.187062714026168
1.03592691686277 5.55444648292729 2.83300644207271
2.80219122292866 0.235182384825207 4.18854864151092
5.11298844559301 7.68360970625351 4.22858805622564
2.90231096656959 6.88074245144650 2.95627599934715
0.981786597877052 5.15888949559523 0.269287794587332
2.77120574759804 0.187673274133754 6.90533670335920
5.01748700720738 7.47124564443358 6.83069289703651
2.85325918527556 6.71134550725092 5.50710189816372
1.22739572900583 5.28705178924788 8.23905084121429
3.49279151185548 9.15912140283868 9.66864879678852
5.15108027037096 7.62784610300075 9.56340354919341
2.88861046709200 6.88202485585476 8.26744558112064
5.10248318474983 0.728842172172698 5.58300605158822
7.54706144180813 4.74181366662530 1.47621316541866
0.355579427453630 2.92404464659068 1.47703055419999
6.69760421670225 2.46722299932273 0.251622292716038
5.62157240073527 0.920866931180340 2.76688892470214
7.80668418816998 5.07879924743116 4.17258755667164
0.325948760769293 2.93732760395123 4.15911912637935
7.02237268369328 2.80925183040945 3.10869265471528
4.90105130523910 0.799836263572167 10.8339766480978
7.68572905158525 4.94375265690146 6.92431152427695
0.413198193884554 3.04006446864096 6.84203898298711
6.66596955744976 2.63534576222480 5.64655176732767
5.47744807202164 0.811282138081619 8.14806755429246
7.90301386654055 5.15483135374599 9.63061933665008
0.343208856863784 3.00523630361320 9.64979826494624
7.08902462185957 2.82176490900339 8.27454711342906
5.17732541353209 4.97183287197782 5.65641320236840
7.71469503594253 8.99664005108826 1.00707929834291
0.812707847087957 7.64098024917246 1.53433889633317
6.93125985699315 6.78406835514238 0.215303693524726
5.96402410992868 5.80628692384450 2.89172510820784
7.40712926544134 0.721548052850914 4.38422542791076
0.845771578985612 7.61766875712860 4.19917431981913
7.55128521984243 7.78817692327227 3.06519251386892
5.15663810659649 5.05161865368507 0.329643966844416
7.51290572655289 0.612617894889292 6.90825350005339
9.64982017507777 7.68451332399673 6.80271209173214
7.06913286957753 6.82529491961940 5.61397960036904
6.03341349072520 5.65751696114093 8.26158286302246
7.51487571954060 0.667533051121615 9.50915774667372
9.61249670929422 7.62863107485000 9.90342339895239
7.53207456680347 7.62083609631311 8.39690780120300
7.17968910306289 8.14377403249812 0.967399132816358
1.66003186338965 4.48487333741713 8.03451161072869
7.86828335108967 1.05839979488401 2.26887824408227
1.24409640883586 8.51694135306953 8.27419943448508
4.99429079968891 4.26339470147003 2.86160216877123
4.53380053274780 4.87135732909220 8.24651088689890
6.91117158621475 8.79572602706545 2.83205501458030
6.57885307200680 8.71666677108983 8.29041262659437
==================================================
Total energy (eV)
--------------------------------------------------
-740.907191082839
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.364092377205565 -0.438612079550919 0.963145895527276
-0.301142897635988 -0.277961903379694 -0.781786834955719
0.249935629359116 2.516014322659688E-002 -0.701230012002496
-1.15433974712499 -0.590429941324350 1.53790624813850
0.633471851842927 -0.442821270012756 0.436420110099574
-7.551521089060342E-002 0.575862499543291 -0.564493802410985
-1.53783759222852 -3.74686612187308 -0.253436568942601
-0.278487722241785 -0.805182877855720 3.169953229980982E-003
-0.440492031373394 0.295340560728593 -1.62106536136075
0.605686120650587 0.328773900731924 -2.96484384922862
0.730320963143330 1.33981262264975 -0.712862893269086
-1.06713591836921 -1.34233930175183 1.32632676895206
-0.927093017382948 -0.973250020714282 1.85256907572377
-0.542888815157317 0.459791449119795 0.530491770908392
0.763574878178916 -0.881790136953146 9.221586161383723E-002
0.384030863620287 0.146067612226612 0.652506275161930
0.736936797372605 0.646005456681680 0.414318632504832
0.109132753790963 0.274078194932646 -0.811215755186302
-1.02484468740815 -0.786015868723544 0.675902695401574
0.176797232071052 -0.714504627886007 -4.38734433542819
-0.833431026322962 -8.699032644301696E-002 -0.811375954408801
-0.709258085220093 -1.51636323472874 5.29331005881883
0.290444329322883 0.680402386033513 -0.214210955514625
-0.609777294396982 -2.04576029192120 1.10257763505027
-1.13768644512739 -0.284276117378410 -0.215963852917801
-0.325936299230967 -1.05609068755724 -2.78603189773590
-0.511762212637823 -3.557301090034048E-002 -0.385786944885493
0.641358348997748 0.365573942058956 -2.10896400368651
-0.972373031825600 0.642725656155471 -1.60341926566102
0.537739062253223 -2.682344676494719E-002 1.01988571669971
-3.22485500854853 -0.519719384405813 0.661926934439279
0.737268141352225 1.82817957318705 -0.282749607958447
0.552599737114098 0.589412544826114 1.35426715426467
1.54872951362484 -0.209496193550468 0.349006433215922
-0.389779600548176 0.989337378802916 0.699367899980355
-1.03669252129052 0.881606009767174 -1.97892039844140
0.866926551086282 1.20914829596726 -0.270774467859658
0.250492797008559 0.984135074181326 2.499604865614384E-002
-0.474825366911314 -0.795428710982906 0.782578721512470
0.155258097926210 -0.325264357128957 -0.857478013581029
2.21461347583397 1.60050788252714 0.546897611118922
-1.01572658596486 1.11758409437693 0.250499618559265
-1.632406397985160E-002 -0.792530344940428 -1.42388470376051
0.264974037298375 -1.16834339058784 0.794782251290406
-0.410638421797881 -1.52613176349920 1.27078247185496
0.194563208414572 -0.410443357607749 0.265691809296888
-1.25856429782345 0.827627230999411 0.543262227475770
1.44127213289114 -0.557195760915839 0.230104471380024
0.542979121825407 1.31244577129076 0.888960439307179
0.328450044512773 -0.523226433580541 1.01879209967042
-0.305244104750302 -0.745191066631713 1.76733439411199
-0.779049560239410 -0.912723623789270 0.766362273800992
-0.512881570385854 -1.18654560755519 1.54600829810549
-0.325306428577884 0.673062438589186 -0.250892239418929
1.97679832399951 -1.77690047444545 -1.27492575639870
0.942085047204211 -3.910227736644801E-002 -1.33702333535509
-0.995062239059260 0.255298454563130 -0.651611854588224
0.163110333157336 1.64669746607588 -0.512881552647051
0.200036776095275 9.050500662449747E-003 0.293691872335119
-0.337038849738008 0.220635828410543 -1.04025084786057
-1.65057265254914 2.37079324508948 -0.322359041737073
1.446512602875781E-002 0.232303611303172 -0.896076945822721
-0.240395009549869 -2.583324431636733E-002 -0.436439037468372
-0.558649391339666 -0.513937756988298 -9.824642382444328E-002
0.298241926872128 -2.926897656412377E-002 -0.790089834196981
0.810096915255407 0.560809830674803 -0.121448991033226
-0.682645796945344 1.830048517656764E-003 0.802329494667139
0.134706108189007 -0.607528232576227 -0.742099384323568
-1.56982665044041 -3.370979836739300E-002 0.689547145017179
0.653489935827930 6.951675865833583E-002 0.349645166207138
-0.387843741796885 0.302622615576785 0.150409160603343
0.326825577430747 1.42475924325866 -0.641253153448950
-0.213411891081371 -0.632753708932246 -6.281761548775192E-002
1.20371138673040 -0.857851443836851 -1.30429767858247
-0.604047103460315 1.13714318150381 -0.658077066301780
1.65463918930554 1.62185782836860 0.186971873882610
-0.472491581244688 1.19475195090143 0.193593418858874
6.510843749423870E-002 -1.08627321970894 -0.591583000391485
-0.771677659168855 0.878433388054176 -0.304369711512303
-0.355488537166787 0.323641534592283 0.111529482476779
0.599338624806909 0.923047164389370 6.980122530665402E-002
-0.671958901842665 -0.412913936254250 -0.651879009434710
0.781580785979867 -1.18006868894442 -0.148396397650019
0.558859969631923 0.321434958514832 0.276819673388645
-0.235450647066686 0.889046677023840 2.34473378587401
1.40331964478889 -1.22584372714801 1.86727743599642
0.497429319128539 -0.633796327224017 1.12276132676520
6.936479766888182E-002 -1.08940953224560 0.922271493989186
0.319615426585956 0.269725598840917 0.171702373901441
-0.122835505161156 -0.124841208023482 -0.762244113412491
0.263113437059591 -0.310799864448067 0.374097459747301
-0.636444094030514 0.737894879065694 0.925164782486850
-0.595376356355196 0.527076363390139 -1.06609525496270
0.413870950048618 -2.426212912519795E-003 -1.908741214849825E-003
-0.250404036123458 0.530942453056665 0.437399486892830
-0.527556066569837 -0.754118452229034 0.656236273117429
0.643874914948879 0.423264408507970 -0.748048187862647
0.891210598141575 -3.18715538646557 0.208739541912013
-0.132096394498820 0.332047779853384 -0.451257877559745
2.31419705513277 0.601875509246343 -8.825040135836718E-002
-0.357103288745523 0.681291750867978 -0.664896108092553
1.45075818307020 2.66160369056941 -0.284029789664146
-0.235184248701035 -0.108010019352929 0.963424546511085
0.820849052462864 1.42335289333488 -6.038208861842920E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.30092837254047 -26.1126662116562 -34.3017085348483
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.85180060638726 -17.2218906851079 -21.4704771949174
**************************************************
Configuration num. 462
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.185766461729699
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95279830569058 0.466018026120125 0.153406781812940
0.826304704630848 8.97126355811282 9.877829420318934E-002
6.359728647202149E-002 6.892928996480212E-002 10.7614046569927
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89375298147457 3.91923824695386 0.160130703870194
1.54560644260377 1.62674114006768 1.51097204257823
3.69502758500217 3.63646721558379 2.81450547555976
1.60615214145498 1.65835753885131 4.18432971805919
3.95492775845367 3.90034599226739 5.53811802571837
1.58011335499436 1.67261095925576 6.86520458793742
3.80550752443495 3.71383413676711 8.26943686071854
1.58732833781619 1.71864360789500 9.53287464354716
4.53724897865052 8.49568389459048 0.235433381234964
1.93703748209052 5.96929564042903 1.45180896503384
4.12548862313003 8.06511779919318 2.88937114033773
2.03849022134636 6.04026660587226 4.05481013819772
4.63586562753033 8.56514015123516 5.52419351010338
1.96127005656695 6.05253183803409 6.74679961835065
4.00626226572108 8.09938520458778 8.19805926777692
1.99652535504759 6.17369892185507 9.67980127672600
8.73222332664660 4.46428644175273 0.306959874117852
5.67782925476353 1.60984343142441 1.27923136911369
8.24367885428586 3.96470831492575 2.97903257749101
6.10508029092114 1.90493788000972 4.20667318880528
8.75337616884389 4.61544786995174 5.58416650975423
5.89091951318873 1.71282544043078 6.71515716263061
8.21389304604815 4.03313317253003 8.26968603712721
6.22435639178510 2.05825450891090 9.51158977155857
9.31976203858810 8.97390416419090 10.9917302509447
6.05193232336756 5.87923444414727 1.29576395839766
9.05817559101358 8.78770293921871 3.07499908784167
6.74322541990340 6.61006221524963 4.05635462824641
9.25057182932157 9.06473747631107 5.72819341857069
6.00848356642544 6.08199060023979 6.60420626988186
8.91738153665026 8.63111815083273 8.29005569360959
6.82002383658452 6.55766310253804 9.34932758235386
0.679612122934366 0.836598676162555 5.55424517747433
2.91322599865790 4.48732170367849 1.48201820895432
4.44269167974179 2.72316773769213 1.28974885317201
2.34089908548580 2.34904117649373 0.121825173986149
0.833069963150273 0.875827982478966 3.00243813220696
3.06214204209915 4.63132354782015 4.18793658810815
4.51628563374004 2.78273076140869 4.22313671684501
2.49425268222991 2.41901995818432 2.85269668180028
0.644440905782150 0.744603912167789 0.108604426649444
2.72037985273799 4.53117267861646 6.70341942533789
4.55578961587509 2.89713833850039 6.86027516543399
2.42398222001531 2.40200917337345 5.56906747139459
0.816034522987382 1.20153379457602 8.22804317407043
2.95051852654210 4.59055043256146 9.72287296357448
4.84463738988014 3.14076219175428 9.55514992877820
2.60097324678216 2.56477321727090 8.30938519864031
0.910545310143870 5.24810451598428 5.34822030292470
2.72991925566620 0.216824050254529 1.49163715995720
5.03148337068502 7.47250649254861 1.47862249135874
2.74591428193333 6.76029953198249 0.178692261459271
1.06982024762554 5.37383878344596 2.71851402991110
2.89734252585026 0.182904813573197 4.14512370132304
5.23870641969481 7.66172402668720 4.22425968630902
3.00292101116893 6.85302126648208 2.82244993164013
0.904164799488661 5.15929925262009 0.220919330188895
2.85061723089651 0.329871443467214 6.86127537939551
5.05196615825374 7.56327612566608 6.89843194529273
2.83227101367496 6.82816251198122 5.45716981473493
1.10690176982643 5.31758882894527 8.24259049992713
3.47306683159355 9.10252044763603 9.59711409513358
5.09814486960745 7.59581460454149 9.56024991219381
2.85038711423679 6.86605258035234 8.22720371108594
5.11789739589483 0.688534405609238 5.65807768355837
7.61535916892267 4.90031240472517 1.45034845373418
0.288479086416584 2.92044632161717 1.46352528821999
6.69738234162660 2.44257029201463 0.243573370698624
5.38217276234939 0.904609347461831 2.83813103954584
7.81008507402403 5.19305335624264 4.13797346393760
0.377677299150372 3.02999451213849 4.21213628632979
6.99224981625444 2.89316303788687 3.10475895515824
4.97126581615260 0.770086708222469 10.7881127156989
7.60199887174993 4.93013577954981 6.75823127373260
0.423299558709692 3.14047410496699 6.85249423169059
6.64427516748905 2.62006270117438 5.64090155172710
5.42581293248776 1.12795516362695 8.30142709247125
7.78217990161840 5.19065880176900 9.61805760994166
0.350545017673282 3.10316855573400 9.55071279206171
6.98209419894569 2.95520994648402 8.35309174799573
5.14008123112017 5.10058947197605 5.68857679454946
7.66458015026830 9.02929535647058 0.845832558908298
0.770714249496446 7.49180389163346 1.49188835801021
6.93813292268766 6.84306127322519 0.207672571946464
5.92082901296777 5.76681488439863 2.91057564300135
7.46014976937389 0.677003542213940 4.32433500427254
0.850522573554778 7.54591794864897 4.19742865965409
7.51430390366942 7.78098470339920 3.14440288743571
5.07628012592552 5.01962750632335 0.331048658444645
7.32809186123780 0.617128319836753 6.93440983142040
9.52047192577854 7.75251279619384 6.69329025623531
7.01940057367235 7.00007166461572 5.65119724559131
5.90484639554769 5.74258383136400 8.20334114164330
7.63445776415793 0.741419706209893 9.43973806816929
9.62419687587303 7.65412610418483 10.0645353028038
7.59279125470791 7.73807283790000 8.44333992231115
7.15683371959192 8.10580208573510 0.661346431993271
1.52648041575696 4.34010958110083 8.20790087397776
7.90206079788990 0.989723652057408 2.19338476905501
1.42593890453391 8.38468658886265 8.31439642513552
4.89546367770124 4.36647162887965 2.84375312859038
4.37792926732929 5.01913541316259 8.01655655337060
6.89762610471905 8.89212547516368 3.08742254376240
6.60784465705038 9.13221665938798 8.63729826204764
==================================================
Total energy (eV)
--------------------------------------------------
-740.895045756744
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.109453441228868 -1.56273079763834 3.580680399429832E-002
0.478766982600346 -0.565716423921415 -0.271221979608394
0.825600611257970 0.278843939385694 0.479620369510502
1.28426243516541 1.08098027790037 2.03751458354685
-1.10651200893019 -9.993141911843650E-002 -1.666843885456826E-002
1.00100005860005 1.36740392711925 0.152619277875329
0.581059531756332 1.06406606492844 -0.515044167679433
1.51476908185566 0.367428955150349 1.54857383069216
-1.10699033186308 1.37479471302628 -3.23333764400095
-1.00148967813278 0.343601595592221 -0.198375992109926
-0.209470838934223 0.721889647099973 -8.939252950249366E-002
-1.44792165311090 -3.829794639530316E-002 1.72496136662905
0.392932112770693 1.41122727009610 2.00632365014168
-0.548794105092116 0.242292580796283 -1.44031478538165
0.357797948944784 0.694157268952984 2.29041227181187
-0.636485766459487 -2.26174511196635 -1.03873060287612
0.290355632296291 -0.203789633792912 -1.67916371475124
0.544959520333766 -1.46801048517472 -1.54359512579941
-0.688066523376223 3.152616404911557E-002 -0.361221386589420
0.162585944416653 1.42240546563706 -0.586996857761020
-0.698343237506987 -1.86206469035229 -8.375879409162561E-002
-0.395162421363762 -0.136727516966473 2.08057557942511
-0.166079840557089 0.280901076555618 -0.304590954619051
0.754957935676051 -0.264759439647040 0.836062851467964
-1.03722334570785 0.932727076441146 0.546280170531608
0.513001197436923 1.324195573898496E-002 7.772510463492628E-002
-0.467994231472635 -0.758866789088640 -1.22166783649458
0.395078369791967 0.542978523509518 -0.506805124584463
-0.479071829877938 1.832540539713219E-002 -1.14538384627957
1.56855215610752 -0.667946987131991 1.43850973364314
1.83433569050860 1.11433106819463 0.313581854277306
-1.62237185115328 0.937707253187101 -0.955691803511400
5.950175630490735E-002 -0.444118010676553 0.233708062445043
0.447649133611000 0.471633272994718 -0.142908713568052
-0.132824116938616 0.396373842313183 1.74368052175499
-0.515182980304756 -0.794281671171233 0.299039616836778
-0.911210892966622 -0.834978956037689 -2.94040938697520
7.991379668631145E-002 -0.644117059216345 -0.415313311558622
1.00887205952977 -2.184651336766386E-002 1.24251910266995
-0.891891928996625 -0.259290299884164 -0.251128315644074
-0.984118682930625 -0.237215608303895 0.642454242843407
2.00340757825543 -0.145429532709176 -7.828497065710108E-002
0.432113461130257 2.452918638432726E-002 0.310178180414943
-0.501425472247118 -0.983110400622727 -1.44834888725797
-1.14251629845617 -0.431415782422885 -1.68023549863165
0.172793847583058 0.926784585072632 -0.894337679232197
-1.36151069654744 0.116792776510882 0.281389604651413
-0.869327843940778 -0.736995415710400 -0.231369742174811
2.50604831538011 2.85031077033025 0.292273257484174
0.738513485225505 -0.795052823950544 0.361679040539544
0.108253433344756 -1.361790433795265E-002 0.945369642882972
1.18860006088871 -0.155121299568307 1.00729466569708
0.735998306883551 0.708905487457788 2.36943920326020
-1.83139925919657 1.47242335857219 -0.279682694013899
0.328652180346161 -1.52409082263933 -1.45617136763397
-0.839896878135208 -0.599981942625934 0.220036083179493
1.16968350836401 0.496369050057381 1.729203000699212E-002
-0.582181522822281 -0.921103860076383 0.168451939911380
-0.629904869808923 -0.512114871996778 -0.515082948037547
-0.517501993214992 -0.843615756013956 0.509600246545445
0.882985733627275 -1.05090620524901 -0.372126164377628
0.431078774714648 0.667069085143569 0.232411179731626
0.662949019060513 6.265109821300049E-002 -0.653914757679355
-0.241500612472400 -0.368378953576131 -0.526232170949934
-0.356486548873440 -0.357099584176731 -1.57055995972578
-1.02257707572830 -0.362762741087532 1.24963684401532
2.315202015251913E-002 -0.395877434890260 1.06322906297150
0.275812657896726 0.414230689261155 0.846463716674920
1.39930054607048 0.353098332067776 -0.166806762883759
0.449198851307645 -0.515637346098551 0.699749854905909
-1.20767546826867 -0.124035076629549 -0.864220801160491
-0.558219478333731 -0.437032272149735 -0.337735528664157
-1.80987134811045 0.155006230865203 6.009465206280083E-003
-7.365946097971374E-002 3.658556475890781E-002 1.09877339424919
-0.602084219405964 -0.332077775872573 0.185425766153022
0.790504516261442 0.474093137227749 -1.55687028735028
-0.236823311078810 -2.31010137712361 0.160080009466655
0.753891767111122 -1.28955403436977 -1.02279641265649
-0.771811147796312 -0.143533726336283 0.333781813279479
0.668858329556295 0.324408874084109 -0.884243640788058
-0.262727590746248 -0.119392401535232 -0.764777804558817
0.663597768327786 -0.966554528628191 1.70166205685893
0.730113384667781 0.729296466564372 1.25936038889620
-0.619851034025486 -0.303178254213488 0.344299100523136
0.187623245030251 1.07128537525222 -0.313693580585657
-0.657294562210899 0.836444991006258 1.75505846734774
1.01219567823442 -6.238215438500367E-002 -0.363806118642569
0.555699218008310 0.965283944588202 -0.490226477184822
1.74427066375888 1.49231221113515 0.498472749914689
1.43296138804502 0.439895707077138 -1.62994374943205
0.731873434684754 -0.571621944978557 2.18800329431524
-0.317842002884377 -0.665327993488104 -0.539524903412970
1.92245639507612 1.20062360351607 0.791186755555861
-6.844532525779005E-002 0.962217778033182 0.508341295215223
-0.607190968206775 1.08170897983425 -1.95388581386980
-2.68444811902437 -2.74081549434362 1.07773433524635
0.914457993849020 0.910548337612742 -5.846736361387037E-002
-0.942926073590370 2.10313331006454 4.154168704756969E-002
-1.263113141631760E-002 4.367640573495986E-002 -5.996051072639556E-002
-1.46260457887313 -0.535635216324884 -0.750486234101944
-0.164861659771495 -2.854258400449306E-002 -0.664025114942203
-0.460255251569975 -1.04641460475435 0.318986605575107
-0.642805859230503 -1.21222526619671 -0.486593991135245
-0.495746227838599 0.709900767784271 -0.966855986517824
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.744435048278824 -20.1995138343433 -29.3442355194222
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.0539226035240 -14.0614385471588 -12.3609200376323
**************************************************
Configuration num. 463
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.178821359385515
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01097298582606 0.416857872171656 8.657935374538037E-002
0.820363254922982 8.91053021203196 3.278069986322705E-002
6.302324074470174E-002 6.830711618057360E-002 10.6642694063247
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84858328737255 3.90931946967524 0.201976347380044
1.59868802274976 1.59263068854091 1.46563577063456
3.73909222841863 3.59499422333834 2.77730893852801
1.57235602043770 1.68821466633625 4.11595071539204
4.04294440943396 3.91772783504170 5.48405303463472
1.64356874127595 1.78842026399864 6.75121581126837
3.92599386402411 3.65265488522205 8.21014724780589
1.59237954395178 1.79666165251530 9.43848817089510
4.40629645754895 8.52098057463103 10.7178621960027
2.02794985167131 6.09121209652525 1.50225118464438
4.15316450071387 8.11248557139818 2.78397774155207
2.09876473316348 5.92701216274003 4.15731154421371
4.73193174982127 8.72363305755099 5.38764355588328
1.99690978180336 6.11386830215808 6.73638458101864
4.02976793277885 8.02625806153959 7.97898857734247
1.97321877562823 6.06722829545365 9.63232807557227
8.74636744860904 4.36985647493179 0.228411638066308
5.81283366796957 1.54674510025507 1.26664746552460
8.23010068513830 3.77792706840026 2.81441214823255
6.16487472575964 1.83032388132057 4.09749470607503
8.75805877993978 4.47012390054337 5.45538552268953
6.13445516948060 1.80631307197214 6.63551251286471
8.13572303125370 3.99541333496665 8.04296128084525
6.10471465458280 1.82851848489756 9.48480289678577
9.28676932806354 8.84393298958461 0.187606340067539
6.11592370060660 5.86345201165231 1.17424955563669
9.15427398489037 8.69837370640472 2.92480047559820
6.90933390887501 6.52661941519624 3.92611257156933
9.49272194145367 8.92064161226447 5.49758217583864
6.14887604905668 5.96503043510216 6.46790576594420
8.84070636092381 8.61059205471038 8.14620354339588
6.67680104528713 6.63398963747525 9.19534233436332
0.733011963134155 0.869012442958189 5.44449433493751
3.05872662809467 4.62305096917846 1.50942653443243
4.43247645850963 2.63286512389381 1.35804193269355
2.28937775591556 2.38075244029117 0.181271013407412
0.827325184016394 0.863700986306382 2.83565028148939
3.04335765670744 4.47368444807950 4.21465165723449
4.54522532967652 2.76968867431263 4.22506073761316
2.40607790405700 2.45745004330896 2.81745523345217
0.718537360978072 0.709449771602106 0.109913561162892
3.14887681582722 4.62188151043009 6.82461266736934
4.62742357898926 2.78985375639175 6.69435788728690
2.38377006837949 2.46264384883332 5.47834042252571
0.866860722124032 1.19671507985670 8.06678686980965
3.04814532372102 4.70364241011590 9.64677008051783
4.58878313937464 2.87393015563750 9.55953219165652
2.50183985258526 2.65965143474575 8.16504471304892
1.07664952970547 5.17897468596079 5.44330982061979
2.83636257321078 0.255018221228270 1.49824464982916
5.01053427371802 7.44905102386192 1.34320395842680
2.74749684823589 6.79688356362052 0.146531982500495
1.19542385839320 5.42002217421013 2.75629187548479
2.88919690872768 0.346941632462195 4.08577244202977
5.34184281744699 7.77634217995290 4.04337865188558
3.00734422015708 6.89994225003733 2.81840809135096
0.977986907507873 5.09126810610351 0.177682972062176
2.91295962744356 0.336911796530041 6.78032526611634
5.12841839488610 7.51267795346170 6.63625991052539
2.89416870785372 6.72003626732245 5.42005162928723
1.19126112082670 5.32025330630100 8.16434651783558
2.75738894983924 0.219762939771991 9.34658407578447
5.08963405232569 7.50564662966916 9.32356747296673
2.80717300685073 6.91676602386855 8.19118881701004
5.30268676837132 0.785667570848223 5.47647560460182
7.59943537844932 4.72655531037002 1.36848006108075
9.27562415493697 3.33629745360040 1.47562723575400
6.71164238234082 2.50204418159042 0.211413812264949
5.61704645451960 0.832556539253591 2.78527658258463
7.97389305981156 5.09220083110664 4.03877887346559
9.25010507166689 3.34016722674313 4.22430769606185
7.01963747037005 2.74227692225141 2.82703772051716
4.97776233721722 0.742313843961597 10.5635076075077
7.67052868970019 4.98173344312692 6.66582960364307
9.32546762605166 3.52083024604790 6.79728831023452
6.77148800217905 2.79269669461216 5.42390511749317
5.46085172442126 1.03625208304704 8.14521472704171
7.82834625512752 5.12667586384828 9.35526405293328
9.28147890139767 3.45494859939731 9.54126014000028
6.85696838660728 2.85972893050196 8.06808156064285
5.35151454702672 5.02628691237117 5.39668404600124
7.62464315734192 8.89296387425622 0.867352486546053
0.896582592324389 7.49567491444998 1.49452416422932
7.07952972750876 6.87430371620902 10.7485568303882
6.10887788844712 5.82790182258420 2.77740137062332
7.55412447590638 0.636730002081378 4.29780123417726
1.07636642056418 7.63011525013052 4.15627797498520
7.70196436845686 7.66956787941710 2.90282569263590
5.30132944319659 4.80843601141679 0.227871191563145
7.60454643413067 0.676777956992477 6.75032284328749
9.69477780151003 7.64992221818462 6.60255153161568
7.12367596444560 6.89720011118172 5.45212038775021
5.96910882394488 5.83174542206903 8.01053379775090
7.51164021313391 0.823988091526884 9.37763671739215
9.50174015464984 7.64968324038362 9.74305598931957
7.43068819406763 7.69699250264477 8.14261658216490
7.25143940459233 8.05733212590679 0.438784325225365
1.51731375521866 4.45709894663622 7.95961632128358
8.01947410099862 1.01588228924651 2.02090278123245
1.14796491378316 8.46233216404797 8.28623390047413
4.97489365953080 4.29249983425681 2.83633613791202
4.90368906963676 4.63757173988349 8.30175585320505
7.19323776793539 8.56412418109488 2.81808433733104
6.59044619597067 9.00137233970782 8.29606193329811
==================================================
Total energy (eV)
--------------------------------------------------
-741.355806645017
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.70812237010352 -2.19949836654671 -0.866884454268259
-0.954735535644638 -3.971225437075435E-002 1.16806252403985
1.50417704596150 -0.700350631807732 1.75392511687306
0.562291801792812 -1.010573622901913E-002 0.906178864481014
1.00757794611796 -1.11148280384528 0.273553053370884
-0.586136639439218 -0.506739626902307 2.05850106298367
-0.164375185847690 0.342932124485475 -1.54971060438043
-0.247800436270348 -0.274388946755266 -0.930127131642091
2.98572391107026 5.935120203406674E-002 -0.543286885230706
-0.715513336336619 -0.621089487717810 1.14482967226454
1.04914888715302 -0.731665080086634 1.06194318728646
-0.867100555275649 0.328445361565688 -0.823145800681633
1.19108915661765 -0.723549674512981 0.709079574151762
0.462251056865356 -0.888063481956660 -0.768165269814950
1.34023335800154 0.653313791614998 1.17554857434785
-1.56397070952020 -0.775617752393104 -1.79210554100309
0.484307800306530 0.671597396105046 -2.82405854534624
-0.967829129526626 7.150952424444437E-002 -0.768861345112030
0.513513946979613 1.56406654636239 -0.161411983709583
-0.146898506371854 1.51120892954761 0.485794558345982
1.57062968208606 0.473375399524606 -0.406225269795033
-1.680414992767445E-002 1.38657987847770 1.30184504616647
-0.456156894865298 -0.732667983225175 1.55878208391060
-0.163202648045034 2.06857139479187 0.484740373143691
-1.27668586207008 0.731880396162990 -0.145809445680278
-0.176409032481605 -0.723547253984186 -0.209917412976169
1.08633359255526 1.62358336052541 0.245962768142753
4.813724610814269E-002 1.00459842772950 -0.303451971344351
-2.09234918357278 1.19819027370444 1.99105450759622
0.482166362457278 1.10438157837212 -2.04739963001050
-0.441387033134223 -0.111400851379882 9.556828054383866E-002
0.523278407220531 -0.786537843579527 -1.60798608843783
0.839022593342460 -0.225013544930135 0.621231490228738
1.210948991001006E-002 -0.163415715259922 -0.246007379394771
-0.231250460357107 0.801505955895914 1.20585682605376
0.694678127160824 0.281053973603800 -1.54935362364830
-0.214224492950570 -0.439847574773211 -0.489356221995625
0.176096030277532 1.24959910060893 -1.32466150690039
1.01010381189812 -0.847898501142596 -0.996067642452403
0.195717010430339 0.698713851725283 -0.884551768221353
-1.24352015588311 -0.507217933697529 -4.831493213731262E-002
-0.668234022301997 0.852737375398938 -0.599479085785191
-0.122370955157614 0.838134693786473 1.50228552663918
0.276147008448105 0.101383192920641 -1.51145056945604
-0.353730919535997 -0.157179629296521 -0.103842205478368
0.142308314602673 -0.134194654933488 -1.17682257325847
0.312411592899011 -0.367675009369492 0.459389500184000
0.634676959604555 0.282818315614327 1.324140561181264E-002
-1.08091716094699 -0.450568666918548 -0.525568507813868
-0.777207811827843 0.733450421532516 -1.02075859708872
0.316528409222255 -0.697330255114889 -0.182950429159920
0.871890918558745 0.836389932190986 0.331739629195509
-0.209910500328651 8.266079388871711E-002 1.96609795546271
-0.563874927565553 -1.066385762036832E-002 0.241609692699832
-0.624679457003113 -0.972948776910863 -0.942760795041737
0.313716921093122 -0.608918213720302 6.877164115582043E-002
-0.126769734018122 1.16114311996556 0.545386772478393
-0.346670220950353 0.240022835993111 -0.653683439794964
-1.44137822496339 0.322826921896499 0.226254772692207
0.103256004571224 -5.818388566129445E-002 0.819856024968797
-1.00903859153146 1.92506537201580 -0.564570995693065
-0.906058396204491 0.769418482400899 8.878682261252688E-002
2.584539921173111E-002 0.391489762987396 0.643000702832967
-8.557292572823846E-002 -0.123815352242340 -1.31031111454733
0.276185232570654 -0.212780755477239 -0.320065363386442
-0.350203757295793 1.36731632795672 0.313511689170858
0.654132761087785 -1.22034528759566 1.94729341625812
-0.728534528803639 -1.31448150891179 -0.102861860824284
-0.736173942448133 0.713270200571744 -0.510092354878271
-0.826678130089056 0.385343380581607 -0.636766614019132
0.292321542975758 -0.367287495525673 -0.812131232785389
-1.65453050267230 -0.857986844797012 1.06968931353216
-0.363967925352223 6.842876902362023E-002 1.22171159290391
0.203245290188210 -0.441080509817381 0.313872527960907
-0.437756944577036 -6.115159491170528E-002 0.972588935115343
0.251786528406620 -1.86334948508019 -0.463782650796167
-0.950529450551790 -0.815873528509430 -1.86859510692203
-0.194450428226051 -3.799236519881425E-002 -0.231332728595685
-0.413846844874496 -0.228871722735646 5.334553438544919E-002
0.816903643515160 0.501109051035344 0.319976161315475
-0.629150299564063 0.366445794491273 0.673329379520753
3.23060805165996 0.589933621663306 6.259491060546524E-002
-0.472184123825178 0.642958634054129 -0.414478527908329
-0.728541549128258 -0.874023653856236 0.983252843161204
-1.46246744247880 -0.362127066372878 -1.03301567339994
0.412001632858379 -0.169519060950419 -0.285819211040216
-0.697889706221733 -1.39337305859879 -2.22409730363187
1.59716322810492 -1.06753225631626 0.965373511132896
-0.308287748147168 1.75608245005276 0.591654314304811
-0.906858216821902 0.315913690238276 -0.353756104241355
-0.195053775210339 0.793437213063965 1.01041829502426
0.268048157033963 0.385406034961533 0.826328992606299
-0.129855481349719 -0.746735088535131 0.728933711985843
1.22192903174294 -0.996940189383158 0.318329247299748
0.897012603188072 -0.736450764250034 1.49001498181956
0.652005881101239 1.451079128452840E-002 1.13616343270532
-0.840882714726024 -2.968096916645580E-002 0.109092107986219
0.645518008522307 -2.37160446520534 0.284216939527307
0.107831125214686 -1.10578547145355 0.549688874396413
1.20731583346026 0.111954643989517 -0.730245500473330
-7.550888271225716E-002 0.646530479872514 -0.481590199832622
-0.277533101892592 -0.356197197028806 -0.173609416259077
-1.91749037926728 0.132262345385376 3.394269426062640E-002
-4.042404867825615E-002 -0.822053448964657 -0.596786462880858
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.73605722623146 12.1848882646784 13.5429900083381
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.5063791872941 -13.5978430467803 -6.35584047721233
**************************************************
Configuration num. 464
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.178821359385515
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03729868184655 0.412667309500267 3.598428429697045E-002
0.823299156385088 8.94740601871314 -5.338400890094586E-002
6.338621017134725E-002 6.870051700386920E-002 10.7256880783298
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90147449045171 3.80629954227702 9.533755129778571E-002
1.58255242228311 1.53571840512393 1.43471160345610
3.76518755871265 3.57577684127067 2.76075209207008
1.63583153668296 1.60081242631209 4.15196344074586
4.05395467235791 3.84328148194467 5.35759859578848
1.62413784988992 1.92242336398248 6.81776794685268
3.90236941777742 3.68518387978639 8.05939738259094
1.59263399177505 1.74728866076649 9.46490400258576
4.65338936080558 8.71585952994051 10.6600233238909
1.99651250861790 5.90324262918146 1.41220305177769
4.13455946240540 7.99973594531612 2.68890295515900
1.94634422135618 6.00774139202494 4.09676737373240
4.79490575015660 8.75920927539116 5.44165887952040
1.91767017224407 6.09870943614226 6.63906838213264
4.08022319073564 8.11304607449428 7.97099785822250
2.01573715319449 6.06799347868103 9.56292445071734
8.79958066447981 4.43243353491154 8.159508696846807E-002
5.91454195766443 1.58751514368449 1.26233279296272
8.23920601356985 3.76326791225057 2.68434191625757
6.14563134779200 1.75260262467461 4.07055961057426
8.78091418349560 4.43954194258479 5.27154389734381
6.14674568312121 1.86096377699522 6.68871590195268
8.26598031749740 4.05256796867090 8.05562633714345
6.24698777431710 2.00675409609005 9.45057562357547
9.43917688745593 8.85921594255606 8.925620597921961E-002
6.04450918454285 5.89898124311425 1.02562854183249
9.35279882399668 8.91348693383625 2.89618047274744
6.78185812539395 6.63374828961158 3.70840027239488
9.34219020459592 8.97220577649047 5.46274275067849
6.23258677530403 6.03993580778396 6.33468972128803
8.98705132091662 8.73551939025740 8.11451621298008
6.78723578756338 6.63745494877385 9.05895212332887
0.712207902779859 0.859420486965076 5.53378156744837
2.93428087189889 4.43478837627626 1.29952098232737
4.49567701271343 2.69480063433030 1.36241195388620
2.33329243392654 2.32143197461517 9.468546177668265E-002
0.875959402232813 0.752415439213183 2.75021890085941
3.00976750407684 4.55306647012686 4.12533721722473
4.67359217293852 2.71380326804722 4.16734812138457
2.48659509466404 2.39182728650306 2.71774563732812
0.541907496287607 0.842115950789073 8.533019858453182E-002
3.05220927048786 4.59473622637562 6.76651294989858
4.58937494819606 2.76282935097782 6.61330623357276
2.43425995331985 2.42730557081012 5.43739203447841
0.852718825989813 1.28186960140351 8.11972168772335
3.10057267970117 4.55615493938040 9.53225151860527
4.73402147363024 2.85822348677260 9.43365966057820
2.55101468279961 2.61777921554185 8.11642388662951
0.915339656072192 5.20389630814226 5.38599891271317
2.81849407618076 0.226654755397000 1.37504239277611
5.11358786995179 7.50494616296406 1.25273118381212
2.78944507150739 6.73109815443071 6.846853677698579E-002
0.995323314140636 5.41256039903245 2.63756323553112
2.96886760523843 0.288388551899054 4.12770391037945
5.30089188691591 7.67297391737231 3.90896874033732
3.04061161571158 6.82268847394194 2.72823568675795
1.04544740285155 5.14801049087680 7.352070702724754E-002
3.06396899373087 0.412587351755620 6.87887297519491
5.03136250184833 7.49160125761061 6.63057229509629
2.76760973109184 6.67763183560848 5.42407238620515
1.19353668564884 5.29307776180223 8.11985461043679
2.73655563317587 0.309198941696076 9.45739963608954
5.15203488044525 7.72437469928815 9.28784874741088
2.83347203668705 6.88853386527573 8.04723033494724
5.45819886433569 0.673117448034099 5.50027127857662
7.58959389562124 4.80941164794247 1.14217762740065
0.377500246905928 3.05703242198089 1.51212302977935
6.69575593522364 2.49463111966426 0.149136335940749
5.65369095790449 0.792609273280873 2.67786317480206
7.76179753082907 5.04487494609661 3.92746862599111
9.24022745787192 3.28569326240354 4.06045748323770
6.88874840021844 2.72330434777905 2.61870563921341
5.11929651195920 0.802619691467807 10.7017520409003
7.71904527401035 4.95240867141681 6.54868788919744
0.345964043213139 3.12231063840525 6.72270264125437
6.90809885789701 2.65218541218671 5.34083773473140
5.49046427614151 1.06088500437104 8.11403854870349
7.87561690132791 5.14447678329310 9.24502862353408
9.26772595568242 3.49134386651869 9.50508101521239
6.91187353477663 2.94716981606778 8.04564110891305
5.22966866407910 5.14331104718504 5.36316162231949
7.88635435345476 8.90767179981408 0.651176534015046
0.989049566796617 7.68941637894369 1.44853252357169
7.04037173046100 6.88166077085357 10.6531532682428
5.97342598254929 5.76110195972618 2.63559850996891
7.66963374542747 0.745787472235313 4.23432044254540
0.875036712412520 7.59614967709958 4.15295284467283
7.71516748585389 7.66232844528583 2.87549277249149
5.16016475436690 4.92960844674036 0.211951383328021
7.57121437161925 0.631008871776933 6.71491777587641
9.65763873596240 7.75461690129855 6.66485074655251
7.09159581277021 7.00655469199207 5.28973151480795
6.05495201843610 5.83865956336708 7.90701528740786
7.56325227775252 0.868625795312108 9.30406405606112
9.59929837511785 7.67265475383379 9.69256636870916
7.52972243509777 7.74352666079957 8.19454044200135
7.48744440844808 8.01453807721102 0.266085845054658
1.58749105269882 4.41154919517265 8.10488109882312
7.98928813910200 0.995721179659919 2.11609567943503
1.36378120557985 8.48810792628372 8.10936415044124
4.79971360270113 4.38972450446942 2.65231864092446
4.88141344024787 4.68521012549504 8.00784983300466
7.04870474072761 8.38316801048782 2.64608054343879
6.78362903043050 9.10585856094924 8.11517683334908
==================================================
Total energy (eV)
--------------------------------------------------
-741.140782284634
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.71964014949959 -1.44875228419495 -0.961494052809765
1.23207403443944 1.27436824002395 -0.828301634670871
-1.65782964606481 -1.71340874862310 -0.861963484997744
0.350867109014863 -0.100274080999455 -0.539987797207979
0.137815946051933 1.92482995247398 1.66586079693112
-0.209399902322582 -1.43172425975107 0.491179405600508
0.246797983967469 0.604808328911544 0.498933534957916
0.999520601092690 9.717730383833523E-002 0.235039069340673
0.300029414483916 -0.462264286752900 7.616718039161709E-002
0.350375284593152 1.25438509910644 -0.847316248039339
2.00617937128329 1.63086623066101 -0.779105465019860
-0.105847249401580 -0.742829704300898 -1.03676675460886
0.931692618376873 -1.01707652404433 -0.829375092698255
-0.119520956314020 -1.16400644916829 2.46082583897892
-0.504176366708137 -0.439856784755587 1.41908274368239
0.186372149732623 0.335242480613043 -1.24736369449409
0.226726522228653 0.834838642961943 -0.425561955914758
-0.912594597967209 0.653574560670406 -0.193819563726921
-2.75551480824440 1.58717688255165 0.435567658596408
1.32217766806448 0.941170610726525 -0.493353061444475
-1.47350959621893 0.355553026591797 0.918411668718711
0.660643244420233 0.949109694654703 -0.907963190105650
-1.17526046528019 -1.02104730441087 -1.54983982820976
-0.825905871179899 -1.20731329381401 -1.62193861395215
-1.39813393025450 -0.852058567545515 -0.334090583367391
1.63664066572085 1.30118183388710 1.11591136225590
-1.05361181234881 -6.148517729313253E-002 -2.76442230416369
-0.367580493433441 -1.26070748773908 2.03922831224595
0.982871403390101 0.402285016696717 1.22091083491987
-0.630682531184987 -0.623991652520490 -1.18352133202878
-0.121603933696378 -1.45898446539312 1.692312529861212E-002
0.134511559350088 -0.335884994730789 0.633036213123380
1.17783066966040 -0.398285302076052 -0.616839291012467
-0.115131038132439 0.971744420226516 2.41510058763787
0.349312452914307 -0.332572648827817 -0.336501138343092
-0.360809979518388 0.130768912096667 -0.591867243819420
0.434952048082249 0.149737707883900 2.82054170545425
0.420941725072598 -0.954713779477312 -0.766602128364167
-1.10426233616587 0.755892601807481 -1.06116827191824
-1.03767238680485 -0.551610989609421 1.72500393688046
0.787108839624613 0.314055347311572 0.243098014547778
-0.404342827973638 -5.423537679444849E-002 -1.67567144350326
1.05199165357716 0.557185366449468 0.906519303295087
-0.359856546411151 0.221155555867208 -0.988296128779103
-1.20148880811764 -0.539107225976931 -1.15618441227692
-0.531129901312257 1.03330109273435 -0.973005819328853
-0.874443435304482 1.19486564424326 0.910260277120377
0.477366511049157 0.690364588168755 0.609154651686458
0.483194031895579 0.478888063614457 -1.23292189264955
-0.294694127127338 -0.375251035725834 0.910689202246971
-0.572292537939027 5.242996801053806E-002 -0.245591246268327
-9.423665442824634E-002 -0.364938336850365 0.443627203789814
1.78811688142864 1.06201611526476 2.43069597961612
-1.38753832089547 0.237288407984923 0.293522840991975
-0.196374119089852 6.125050516029262E-002 0.332392192905473
-2.01922719113107 -1.69730382913551 0.614994352081104
-2.05895868391664 -0.456174650602275 0.180370234011305
-1.25111220497806 0.485920166236739 -0.858982179994237
0.405627835337239 0.276954922658296 -1.13355248412800
0.723791444553896 1.19563905828131 -2.19852969269882
-0.999063913317847 0.928301367089095 4.443111478423657E-002
-0.371358321664454 -0.233422886561120 -0.343299523070833
0.300139326837863 -1.01443126852873 -0.675362352614048
0.734806327570747 0.762301657500185 0.494521211420978
-1.40389410824214 0.311067287679452 -0.979286345017893
0.666305183902415 -0.240577256466672 1.01189330673551
-0.120537124872563 -1.22467686023791 -1.70379900686910
1.46228223367112 0.823295371732510 4.722574765263778E-002
-1.26285268502028 -0.139109366101614 1.36819215977086
1.62359646995564 -1.09013154681665 -0.307853055358882
0.609672429788829 -5.020418329450071E-002 0.412273598313531
0.871664322377007 0.590647418284985 1.51125057354405
-0.452049461216864 7.722018474614152E-002 0.266864004420938
-8.552775812857319E-002 -6.378876702359818E-002 0.128086148985539
-0.239230118073200 0.300383058730856 3.041276126949896E-003
-1.51704933657001 -0.278164416012075 1.04308160373686
0.336876106300008 -0.604084326966516 -0.774896476852460
-0.282774839463013 1.37870431499640 1.01367919918232
0.699842391125159 -0.717554393591273 0.216395218335857
0.939798378646101 0.156016967170456 -1.172440255920350E-002
0.166052241935705 -0.841903848049686 0.582981695429969
0.177221131679372 -0.319347560094060 0.342511925090439
0.401086141002962 -1.29080903881756 0.747827799134421
-0.581686187260740 -0.660608488434684 0.568558615742797
-0.128693326662462 0.210454528646560 -0.891567060568291
-0.513370810354987 -0.320740009717989 0.104370127885189
1.59282698998032 -1.70275105322404 -0.737900662583825
1.49100879181728 7.509778356506469E-002 -0.783078795441468
-1.15301109300165 -0.825257307915777 -1.52909307626675
-1.33178764159438 1.38464290612556 1.77752570489645
0.380251652110348 -1.38932677330105 -1.47207540306019
0.247217930869635 -0.585214639320854 0.651581383641575
-0.466261279164441 -4.481775318524920E-002 0.583829197079257
0.953813326881176 0.379853539532623 0.274695914178557
0.947380159381068 0.222826132936666 0.421081302206248
1.67920041463858 1.54382430679989 -0.838943594511020
-0.493944214713897 0.745621983861468 0.463405303295748
0.428768678190158 -1.02848021011326 -0.121937400460619
-0.452639234354718 -3.327934155836149E-003 -0.438968308317630
-0.376203402856835 5.129727338604538E-002 0.426254322271894
1.84118187670427 1.92589674379319 0.287218050420303
-2.521014862748024E-002 -0.524074054320722 0.269274793943310
-3.292976664405775E-002 0.950796424962100 -0.355160305954752
-0.592176778444864 -0.575229654977565 8.753839917672444E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.6395969394245 -6.01102337972518 -28.3878165915234
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.17525732637014 1.99362719986167 -2.72316359290200
**************************************************
Configuration num. 465
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.178821359385515
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03772865479400 0.418429906638587 2.399998898424363E-002
0.823096584869693 8.94455922611153 -4.220625122141416E-002
6.336813278672254E-002 6.868092400932925E-002 10.7226291734317
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90524262091977 3.81215911703303 0.114029593347892
1.57061012022799 1.54823327953832 1.43342963127531
3.78911422975888 3.57541726889321 2.82579653083578
1.77542495985371 1.64878853279965 4.13701896081225
4.04035720026291 3.96432220309857 5.45970304643251
1.62251947711082 1.81092388472564 6.82889274764077
3.92455258721381 3.67875340875600 8.08794710454781
1.64235325691564 1.72870287344329 9.47606033804967
4.58228871107114 8.61971083645181 -2.657014116743539E-002
1.97493670729048 6.02265976626138 1.48836482082653
4.15736991974452 8.04424438030372 2.66606646425176
1.93065033854251 5.99965893478481 4.05703797137848
4.74981099058474 8.76192951168613 5.38041650579059
1.81759909818515 6.03104088088757 6.58019925665623
4.04673691344357 8.00779315702398 7.96177673618431
1.93955219246256 6.03877668283534 9.53167964775549
8.82886333989971 4.48132136838891 9.149795503636541E-003
5.87141491626597 1.73267587027503 1.32425698135724
8.19387839612109 3.83622284553644 2.63595687287768
6.22111271850507 1.80022791999813 4.04136457448096
8.72639582375674 4.40871209425595 5.34036267640237
6.18605892503486 1.84207347908883 6.60621635050835
8.22184915617356 4.03225271639264 8.05799003871677
6.24290306475330 1.99750657225710 9.38354339048906
9.43631561185989 8.82595710917196 9.297929950623002E-002
6.08791331453168 5.91015692622314 1.00124282643300
9.33484489538327 8.87263609105455 2.87507224795775
6.77590073769975 6.63818223379606 3.75326782360339
9.42294490396539 8.97291926493680 5.51971459580648
6.25168215147204 6.09121559581997 6.38576439068998
8.96005143818572 8.63522129856033 8.14320875057317
6.77862516282449 6.63984651480666 9.13287833878327
0.899678076663383 0.811191354125308 5.51539546185198
2.92335815841750 4.48831055222948 1.44221629206697
4.44240982818970 2.69410960766801 1.49328745663225
2.34091702669586 2.36351628864512 7.220003337151575E-002
0.876903931226394 0.739934253138014 2.97966744887644
2.98817313397481 4.50204094028479 4.19795411246335
4.66405115525921 2.66031182146456 4.10336037865691
2.45171891932965 2.34719172574166 2.73480051077226
0.606424616430846 0.850988040168480 0.182384309813476
3.07599008019285 4.59212214200055 6.68319768533572
4.59097026680650 2.74576492996129 6.65823046021373
2.46154574903860 2.39619994980788 5.40636265253936
0.793494784031070 1.33684275803775 8.09377180639463
3.05726568362269 4.67993586539305 9.43900892515208
4.67487328549981 2.92412451370525 9.52319464045408
2.52998458158841 2.58745821446063 8.21726006954802
0.880590638483588 5.19281960993151 5.31825041171580
2.82181553831522 0.223338642509661 1.48593698896098
5.13849399078136 7.55274144459046 1.26355160472182
2.74412099810278 6.69981193942219 6.087071899973585E-002
1.09424970871283 5.48065955315548 2.80984428304606
2.97552577873396 0.318023639221700 4.10494830793044
5.25614651872586 7.54229268128497 3.90534594899587
3.00963657391698 6.70862030813293 2.66086126317010
0.915875328039783 5.19753683470444 0.156838505499033
2.92356978115424 0.419763322238492 6.95836588579279
4.99464129734105 7.46348893209392 6.51679036156268
2.64693246235941 6.73609065714749 5.29993074815152
1.04695801925960 5.36524656658880 7.99235604286982
2.71749516380699 0.252398763923896 9.51819818760549
5.14102428395913 7.70422392164534 9.20540651851779
2.79324851803322 6.91150114092106 8.03138642066854
5.35386355546111 0.618239811535285 5.49555487576391
7.54398696639921 4.73299428897850 1.12822817438514
0.303516064659829 2.92067965803457 1.38650978484212
6.65099094734433 2.59482464984991 0.155169618379250
5.55855788045946 0.860117620313182 2.75267097973518
7.79772544713729 5.00608444283987 3.90248223912198
9.28152828425544 3.30075033028892 4.02453782398015
6.89544390053683 2.72016751049851 2.70590495518420
4.97735723865356 0.816722410617046 6.409289980537548E-002
7.70754966635665 5.01101116202791 6.59338294068529
9.25443461550917 3.49364210977115 6.69960937307231
6.85599956978468 2.69227686949991 5.38203466168827
5.48236787272175 1.04234419968288 8.04853946121936
7.88717488058548 5.19179184553491 9.28380850468067
9.29591299421948 3.46467700438239 9.54191197605091
7.05345654520818 2.90469692739342 8.13138491306415
5.24553910480727 5.19399088651285 5.44392633846035
7.89204960341714 8.99635490966350 0.720646157646459
1.02094448345473 7.58013680559066 1.44247968829556
7.02527212719909 6.84375727700543 10.6739816625073
6.01508735984955 5.85202116933569 2.57851225643893
7.60532622488359 0.734014900338726 4.25522698344409
0.979863570694888 7.59592398969396 4.11766712826530
7.80293016181159 7.66840887223320 2.82553191370778
5.08744799658080 4.93769436388370 0.243049031055078
7.48597284460779 0.607230549478934 6.73864505914747
9.71054120497309 7.71703452497802 6.65605958483709
7.20173688486983 7.00897818597498 5.35195767299417
5.98423547153955 5.81144685440903 7.96092801204484
7.59452639244817 0.876382397666722 9.34841172168799
9.55762455930899 7.61631347118361 9.70914505602259
7.56421587604276 7.74495669950890 8.13388479396746
7.42545794980299 8.23112930297527 0.250671494967523
1.50631804927029 4.43966338787851 7.98987596213367
8.01217539498342 1.06029738217587 2.13851390472560
1.34721532320596 8.50720202702551 8.25815931714970
4.94018358631596 4.37068017115501 2.91113708906071
4.88140984988848 4.59075050699871 8.01056159055301
7.18672983885197 8.49478017133757 2.59714617289221
6.64034055170838 9.05200208070380 8.13299525155882
==================================================
Total energy (eV)
--------------------------------------------------
-740.672640443514
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.36953342628334 -0.470630723635359 0.744703907878448
0.348435610302285 1.12072486706327 1.81183576223096
-0.534869846178954 0.334950873071157 -0.131792630716376
-2.75888267225988 -1.06408384342762 -0.995101823401836
1.08936862410034 -0.638754906745489 -1.51745462133460
1.25324576986856 -0.329472586450916 -1.72151422921591
-2.67571653044223 -1.47578800087400 0.538652297387350
-0.283044138512087 -0.110838236464552 -0.660281958853025
0.120326496035549 0.460867341255761 0.131245495639548
0.680063166973589 -0.659119857538295 -1.70029297061858
2.680062744265077E-002 -0.981514231297436 0.165175136554789
0.951276588068947 -0.501080348010345 0.455429072505798
0.438422730082161 -1.13588220767885 0.441718911508553
2.13776273827186 0.540573346316188 -0.601384864228053
-0.686084822885203 1.21106749360270 -0.285138495750859
1.35895131715226 1.02111331442399 0.418321593448599
-1.89279224470775 -1.42286877612615 1.44844086933535
-1.08554423533809 -0.292089849256197 0.145337092345899
9.967751634788255E-002 -0.229201584666463 0.432751025037006
-0.985140844149762 0.436739772694834 -0.192482453937935
0.134104484404846 7.145663544022599E-002 -2.33525037371929
-1.69954794244737 -1.11117245791068 0.800623067443988
0.772843749632211 0.423949788506942 -0.622428160927761
-0.237211496331231 -0.493927443532080 2.02956097096295
-0.403142015893230 0.969407918721461 -6.733286411301893E-002
-0.589860479036275 -0.971910787151642 1.67080976573406
-0.126334002211706 0.865673572327899 -0.386866773121560
1.04722854590303 -5.471126729591397E-002 0.949783716528113
0.531860262415944 1.08153344391026 -1.37535263824272
-0.435359081467385 -0.342276246019056 -0.769860320261521
1.11750845879599 1.10740800655660 0.292623309036382
-0.199375006839530 -0.314903244085922 -4.10675160469730
-2.11883650115736 -1.35112468099562 0.816828631205008
0.528122195127894 -0.178684663471629 -0.383672880479570
0.753436575060300 0.548595180242129 -2.22642749306668
0.459267478285475 5.188707167533968E-002 0.610004310227365
0.157837199109238 -0.169812011129241 -2.08713271923473
0.823640763902209 -0.429786442111672 -1.15576378111265
-0.707245102808077 1.14683721396179 1.56875020507209
0.224646533422278 1.16652437781977 0.736200066236010
-0.845884995823638 -2.11981893432930 -1.21444450683156
-1.63785297608994 0.569766499960629 1.26302246629343
1.10335040840869 1.06919287872074 0.418595212532371
0.374954679760627 1.33387641916674 2.19009822419220
-1.51469645184313 -1.65587503132274 1.56926356273328
-0.160961273284298 -0.467678411053118 0.493398220134231
0.307425179043853 6.654284864610797E-002 -0.608589983278973
1.36134095988074 1.68242424202885 -1.42809736461634
-1.342367427651691E-002 -4.641801581637661E-002 0.540578953577025
-0.651811151145835 5.657343489019591E-002 -0.797826479445009
-0.547559106747132 -0.450040478604938 -1.05172520671724
-0.129101975892848 -0.142229648559557 -0.230277548168731
-1.72793354138767 -1.20233878110308 -2.15823972158339
0.236329267716980 -1.27870375358647 9.349955108464360E-002
-0.429745710695816 1.61668448106846 0.846473000739164
1.96691321433024 2.47772374255989 1.63613755838596
0.638798546104234 0.314501945283322 -0.323159518004399
0.844741835600309 -1.36134620849880 -1.46878839827214
-0.435123214997342 1.02214112854508 0.810721705386084
2.11709722832251 2.548074142201853E-002 2.43181300830008
1.00104353374690 -2.56970612949262 1.21695260078542
-0.715102487721131 0.163124777137473 -0.417494399478243
1.54608300255872 -0.563494617021194 1.35771593814707
-2.409643260915499E-002 -0.611632253041401 0.296884282442643
0.538979028099007 1.62901160158491 -0.375415494224891
1.41214237860352 0.360718794419008 0.680125495206628
-0.775047038417407 0.646792968308473 0.787873136327429
0.447939030981068 -0.747927573618138 -1.08585141308375
0.310935324535817 -1.13944911909238 -0.736640609574521
-0.164122353845041 0.436802099001480 0.197964732169010
-0.454771112665419 0.717019200033868 0.985267404793374
0.840711422607639 0.983309052385984 -0.123274430621470
8.427409822820212E-002 -0.808111207279526 -0.677467434033652
-0.547064984473407 -0.272377395924233 0.539415808446813
1.35683608454534 -0.451280749023518 0.868905480288822
-0.267862596154958 0.190397288241215 -6.577748750988849E-002
0.180122737200657 0.991661328537323 0.788318606952801
0.192201541583264 -3.002195679305508E-003 -0.109426069843985
-0.113703373548299 0.456280948780173 -1.18174887080640
-2.01190912654365 -0.553250753250324 -0.850735205226420
0.174785926860239 -1.32558852595039 -9.715042879105598E-002
0.137267525121489 -1.18653617881776 -0.267649543341248
-0.919051916318735 0.630987161414805 0.538035096917346
0.469392146374659 1.37125234132540 0.719573404816780
0.392397364377162 -0.478993056351569 0.113683154822200
1.09170429274792 -1.14291850852827 0.855687295323496
-1.23027825318753 0.315704537571382 0.214358250214000
-0.562909003939012 0.432147162977634 0.182356043228459
0.735864892926243 0.920597390752973 -0.775104221367958
1.47348079969138 0.470033089669983 0.243112684596900
-1.11559382177561 0.878348597436473 -0.790325131725870
-0.745145625004148 -0.601693501533039 -0.863064526778536
0.688395866560220 1.21300676637993 1.00083083331106
0.597442277327592 -0.882071071687242 -6.778341049766613E-002
0.273947118822703 0.648196020203093 -7.620080268129716E-003
-1.17410970829201 -1.40690089847259 1.16212594963221
-0.372903138109517 0.664107045645464 0.650151558191661
-0.648968351459421 0.784252607341380 0.149714771424171
0.154793935963013 -0.644051504942659 -0.346603072201545
-0.946271926134002 -8.342220136136880E-002 -0.189720725147991
1.828333802331547E-002 1.02846920960113 -0.355317949179846
1.48879826564485 1.14643433783770 -1.074018217953954E-003
-0.135284469407461 -0.458720972848136 0.218235179545721
0.189115097529649 -0.497993466662735 -0.324042147131260
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.9030496169320 -14.4169723930648 -24.7853281302152
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.5691145863095 3.14317343372059 -1.72054445936603
**************************************************
Configuration num. 466
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.178821359385515
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03870094835998 0.423249259786226 7.344412886044691E-004
0.822225568291541 8.93431936179708 -2.876050886962603E-002
6.328542641896408E-002 6.859128353060201E-002 10.7086342887357
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87094363472134 3.87304419510856 8.494926481486306E-002
1.59459653586931 1.58786680912002 1.46239170002456
3.79747771305683 3.61019474014715 2.84392271679934
1.73860252589549 1.57617645136062 4.10353324379110
4.03393649592456 3.98059347853565 5.42884187388746
1.65637158600877 1.75435639439181 6.77449393631099
3.81747381709965 3.72041837795865 8.05962909077319
1.70263162609812 1.69501843246583 9.44479237789642
4.66307110958304 8.66803264362533 10.6255517454850
2.01879852686352 6.07972349574290 1.44115876768214
4.14927277030745 8.06990761485072 2.61956626587317
1.98799381509389 5.94847785665073 3.99264921197432
4.77404634585432 8.72277302177339 5.37106406662045
1.81641467073928 5.98634375678312 6.59402291190054
3.98343274270073 8.01182892805468 7.94450509994037
1.95513248766229 6.09531451115437 9.55604308400271
8.79542808512427 4.39482140266052 6.367620032009901E-002
5.79702997758938 1.72177754157758 1.30037500754931
8.20338908515195 3.85483579509492 2.64509448589163
6.21936643857297 1.90078843650731 4.02946747418488
8.78785351687846 4.46068128015238 5.25279212757356
6.08880786819398 1.80235459821162 6.60786796453915
8.22017326219397 4.05861216877033 7.98022314994134
6.24854365047100 1.99381200894222 9.38100926592237
9.40710473187922 8.89599468479779 7.545151453585579E-002
6.13786154649552 5.85293256269813 1.02472023297749
9.23029450426009 8.85304042533503 2.85783547623619
6.83693926207485 6.65018740076907 3.81577964012081
9.46882675324022 8.92579238762436 5.48419614318249
6.22734717330454 6.10693196634590 6.40125267624984
8.96937470132233 8.63463719767333 8.15333783072029
6.83448319515963 6.61048066165725 9.07696801917643
0.803589794313519 0.711433570525615 5.51516845700539
2.96581199001667 4.55496763759074 1.54773241224928
4.43248327320436 2.76762916772953 1.36898199044981
2.27696088605324 2.41924830077489 0.129697111692654
0.916414555719380 0.666926435821249 2.88390041105558
3.00851375217552 4.42951327789346 4.14595282381709
4.60105773221663 2.73799643197339 4.18018692836390
2.47572484285345 2.39841005651841 2.77881665661413
0.612555251959135 0.751570495970587 0.193883046772900
2.96163475490745 4.69902889822399 6.78752184077474
4.63374687141094 2.83048273394782 6.73101904353836
2.53267909205880 2.39747613569743 5.52143160061869
0.792428747833844 1.31160314242670 8.16558290615380
3.01570431933389 4.69494236936214 9.49801895597561
4.63054203467386 2.97490941959736 9.51238612116695
2.57770072365895 2.62314801887482 8.15359961049719
0.817473214253338 5.23489710456643 5.26337494315505
2.72161071110793 0.202117916110889 1.28944312941214
5.07722963282361 7.55865231103600 1.20087877189114
2.76268460377610 6.69032188440727 0.108980605591760
1.09824567571845 5.39559063862476 2.69000159971370
2.91707099343723 0.287572029263983 4.08770764232825
5.25781002742520 7.69253827035407 3.92824988070132
3.06489468105815 6.85275904351732 2.75080671408628
0.880456640339076 5.19406243939244 0.166829057536446
2.93413455822186 0.327949161154283 6.85605182917020
5.02340099931040 7.48424452349068 6.57262134804538
2.71111939909047 6.65062176349583 5.36377535035812
1.00572456136096 5.27832088653634 8.04459886283716
2.76166094498582 0.225300626416496 9.31262898280087
5.21631227624332 7.66470082551127 9.22930288352452
2.86019371154900 6.80050135971090 8.08477115067690
5.34686914918481 0.724689228096124 5.49463273945147
7.67832947165721 4.77103618394397 1.21676043113394
9.24844656695184 3.27883095011227 1.42089189848609
6.70947443027140 2.58339235803549 0.148701957345039
5.50996683228952 0.906220104449994 2.77422136190511
7.80022311191907 5.02818412098486 3.89457271903952
0.319499932654919 2.97731474758845 4.06153842898157
6.90913783296046 2.82021476341383 2.76614209467254
5.00410562198883 0.923005669542844 10.7030356622102
7.63809707466185 5.03256895113232 6.57808884516313
9.29764689989520 3.49183713238180 6.67629142788834
6.80084898094082 2.71581839661445 5.34771621732760
5.47652510084418 1.00265076745550 8.05906275890082
7.89216051524834 5.10628393104425 9.27079554985237
9.32792960124456 3.53327983274364 9.50408547608909
6.99562943812835 2.79346524061189 8.02748733846279
5.33433443746904 5.04425123454663 5.50537420982731
7.82950420300881 8.97637888291825 0.703836622831921
0.908886032651672 7.57418016754104 1.48042585513398
7.09587705766964 6.83662795506884 10.6757663544715
6.05312666321096 5.90746726976852 2.59112875270419
7.53869144901700 0.618395665814877 4.28054150303850
0.852490884310057 7.51803351971896 4.19072225072459
7.75281844770540 7.68937884812127 2.83296231585497
5.10897576818340 5.05633464078719 9.954841241714645E-002
7.51456718349433 0.583818392597564 6.72244865490866
9.72642810803840 7.71066833567706 6.64889424958823
7.18614342595228 6.98849486695662 5.31279656892504
6.01213262897920 5.84792672931956 7.94490072985304
7.68640759388944 0.833061479676211 9.43167398685742
9.49555043581005 7.65613539627243 9.75109253882359
7.56938430402243 7.70864472593215 8.17981276002652
7.41439954242071 8.06306873351831 0.358688933652362
1.38495056124947 4.33849754379552 8.20412659085076
7.98426213660070 1.03772661101941 2.08609230611054
1.35277566835711 8.47148679821616 8.38261595252368
4.86476429554447 4.43560723660650 2.81066309466336
4.71947410369322 4.69889732787279 8.15868392745988
7.11693322069645 8.41730013829691 2.60060407826236
6.60075120346380 8.98329459519997 8.08202224199739
==================================================
Total energy (eV)
--------------------------------------------------
-741.542790169788
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.175448791859586E-002 0.302819773983810 0.695174516459229
-0.898120450894371 -0.278064210890879 0.161672629593745
-1.01664423333437 -1.05965369269847 -1.57335466823928
-1.04385009316239 0.545660067680625 1.14905745478714
1.07981730473554 -1.22781151149809 1.24468159274091
-0.971323818049186 -0.410049934391899 2.08141314431036
0.321152085994214 -0.239869485498872 1.13514366890223
-0.704997723558156 1.24178966711012 0.423975342947595
0.324599619133466 -2.185145898710756E-002 -0.684937793911905
-1.44327373521932 -1.44494222995041 0.542401755894516
1.07416392092055 0.733738594749671 -3.147265005386932E-002
-0.468535348980964 0.552475429626723 1.58433220860486
0.625423688907270 -0.376095674547404 -0.383433595321832
0.692046572973300 0.118363544341550 0.458829105675898
1.48181131032656 -4.954832598664079E-002 1.40449170321706
-0.746089418412865 -0.585577804976210 -0.110851056509799
0.946896168231499 0.586280707610974 -0.708756930937125
-7.731059422064403E-002 -0.587175093854628 -1.12886107819189
0.294716578677970 0.375958887508697 0.902671286841027
-0.803371041203694 -0.931499642853992 0.212304950451284
-1.99782477891098 -0.865718083260115 1.08381163489776
0.931083862684851 0.793433366005191 0.373756519659936
-0.421094073403302 -1.33794290599569 -0.337605529076719
-0.326047571290076 -0.689092657839792 1.29699657853117
-2.72248650612572 -0.500099896424459 0.169812023020269
2.368791371812668E-002 0.294360389336752 -0.468508837855319
0.403186758656579 -0.334353342542294 0.399470427953643
-0.640805756742117 -0.822105672445784 -2.57905616340449
-2.56682998362843 0.459196579082264 0.383646704573176
-0.293592017281067 -0.908069683805553 -1.42282458472263
1.02101062992206 0.742058367965554 0.157917509066667
-0.708726351791886 -0.880321478891441 0.627189205601870
1.30565229324799 1.75611872202862 0.205528310223080
0.828021825184442 -9.365594777756303E-002 -2.29010609403929
0.756509796301146 0.307912272318404 0.348240157983720
0.596656235679997 -0.634800463166053 -1.03108810300815
5.637050714114169E-003 1.26000200915085 -0.221383368070152
-0.668841819440817 1.86134443956228 0.314692801056572
0.203541572720769 0.690319840757351 -1.447502579777757E-002
-0.611775913675375 -0.459555156649038 -0.128342051242845
1.37612668725311 1.09674599574136 -1.02489785179796
0.923972595673275 -2.02814946054335 -1.94312040996211
-0.146397409559666 1.18636371774201 -0.277732147760515
-1.66898058457542 -0.650393903772409 -1.76977122931757
0.112188572929539 -0.581320333821889 -2.29100044952284
-0.730091554157216 -0.489521252084224 0.546528746068536
0.837551052280862 -0.476376957805499 -0.693310456044030
-1.12614067119102 -0.818412811660060 -0.266140021889560
2.03924290900500 0.903116595811557 0.801622466094061
0.530856228001668 0.215209692765821 1.45634863042926
0.216152303470475 -0.484142608728622 0.413385336599102
0.374666797138064 1.02438908363824 -1.03992066766581
0.371514150068697 0.963790228670787 1.02163603134663
0.179511705909058 -0.100058140316561 0.501980986846662
0.947734306277010 -0.545078419750283 0.383316045949073
-1.42768464357135 -0.998531418554921 0.123901120050167
0.829762255695306 -0.134584972607413 -0.229707022332146
-0.605796363172246 0.445602957307364 -1.27859581199202
0.314991824182878 -1.524447907447300E-002 -0.561827112725260
0.804196099055910 -1.097869484414252E-002 -0.662597689642481
0.841176731048447 -0.734979084841782 0.811010826076395
-0.506888502891370 0.698966047996711 1.72067818164826
-0.456300181578289 0.270513730582035 0.360877775970014
-0.837132842215490 0.500989082577224 0.310445942844524
-1.25949084666059 -0.296112488491530 -0.593544753667620
-1.93694165796966 1.12106156201426 0.820832173383294
1.07307523756666 -0.520138148305280 0.689549754754117
-0.410529846041428 -0.674825703031771 -0.147400439813672
0.274553236885830 0.348796865442899 -1.19758765172533
7.304129257360764E-002 0.451483941297804 0.112226602351146
-0.238637323527816 -1.40499919234160 -0.813857800033381
4.602930430091364E-002 -6.491701173818128E-002 -0.393286037766334
0.284033003808197 -0.555683870675223 -0.145694342736282
2.02120797863217 -1.48758302891325 -0.207434726377569
0.183424505932341 0.330028139777055 2.202165263599745E-002
0.106729078827756 -0.448051104808052 1.30069598553553
-4.437521316519726E-002 0.552286676816009 0.735530934766061
-1.62314670081517 1.44145034167126 0.190956273233068
0.672726122422461 -1.65385863941992 -1.27277645422110
0.155345394410470 1.52130112370761 8.500666248640286E-002
-0.811057593019881 0.549115948323989 -0.565490823222162
-0.431498019682712 -1.34448935336714 0.783243628441696
0.339607482699890 -3.071188762844337E-002 0.458774388050414
-0.298767905448653 0.168742451204909 0.458780965717500
-0.155705503687925 -6.668426756766700E-002 0.941926919217001
0.677604604539351 0.973876573183644 -0.262242720797583
0.726113496876604 -0.511662503310329 -2.12103672465180
0.431547677620634 -0.658730643057258 0.118659716834842
0.259273614641293 -0.399599515679728 0.424534379551226
0.951582448854764 0.431578950608633 0.564377090802835
-0.288560390444074 -0.116562035039242 0.110450419421308
-0.544246300539938 0.159799389115403 2.15065076245262
-0.371024696295113 -0.300105035573329 1.18118576818300
-0.804160952937180 0.588986116291246 -1.85201750518447
1.74561564748339 -0.892921012792063 -0.675379052163302
0.552374239334853 0.498745091374808 -0.571337504269041
9.087688279862946E-002 1.24780723897461 0.503015062483314
-0.295564687296507 1.10964927146259 -0.311647946287958
-8.778061163813852E-002 0.101254381652813 2.052431335481040E-002
-0.607599416637624 -0.311670386159978 -0.805104384489349
1.58469559654753 1.41418256478977 -7.313115384310076E-003
1.46097042782691 1.32036557375716 -0.270457661664056
-0.716427387829444 0.628290502152018 -0.247196744503508
0.205652127270704 -0.358210651825751 7.317962042999139E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.2684536214527 1.27355695885454 -23.2158583587396
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.437862559135258 -3.14071808839224 -2.48864220251578
**************************************************
Configuration num. 467
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.178821359385515
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04646269400320 0.431233491198930 4.068450103686509E-002
0.814952134139960 8.85230140294298 2.313341739905349E-002
6.330165388394871E-002 6.860887150803417E-002 10.7113801655952
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88468831883577 3.83990469625360 0.165676080978963
1.54273749299122 1.65653244524715 1.43957050739005
3.80329775967895 3.68880481740703 2.76351444116529
1.61224017864301 1.68275682846231 4.10332206355752
4.00560674441750 3.93056411046270 5.46351751254323
1.70360977775537 1.84311201043356 6.80104599007659
3.81126649625727 3.92266144926284 8.19050300809177
1.66761798836155 1.73602804792961 9.42366131121085
4.45658088350495 8.55553469920576 0.122259011125523
1.79865876953475 6.08359332532055 1.45166548589160
4.02965972421614 8.19253480192790 2.76623044036526
1.95122033432835 6.07110691131816 4.11230231341612
4.76887462235943 8.66560496269234 5.40726204163525
1.87704898269427 6.02803210763567 6.62822686600153
4.01999578188928 8.08013029960766 8.08607210345538
1.92447624448353 6.13588602265067 9.62295353038944
8.76142456526068 4.58540440550040 10.6861747957180
5.78622325992739 1.68472119230744 1.25273735297549
8.17787184189307 3.94639337354817 2.76379018456963
6.10525323684370 2.03396157699717 4.14749332915069
8.72224972127193 4.47017518318856 5.36771544143448
6.04169892258277 1.93449631942815 6.78471625485374
8.20284180084803 4.07000321650517 8.09608579959834
6.20746692045480 2.02037861031441 9.47413743189172
9.40759434028575 9.01418806206530 10.7092196557114
6.09745196806755 5.88370254608824 1.21536758154694
9.11494666228793 8.81120669737926 2.90234879091027
6.72415088758879 6.72739887770366 3.88585167676288
9.26277114002457 8.91777513608946 5.50397772290776
6.15608412207702 6.00419684648929 6.44826286523503
9.00772607090520 8.60219897155435 8.13079203100774
6.62152881168616 6.70278719730407 9.19072002819899
0.783674459125183 0.898590249164345 5.47214644863932
2.94000303907343 4.61001087157318 1.50210404445807
4.42761608437457 2.79065934706568 1.42021257423524
2.45564781834469 2.44801035695288 4.394014752765461E-002
0.848708945979348 0.862931135755143 2.80171473173054
3.03321486511886 4.63679115354242 4.19444919822839
4.56775782200935 2.81774818577017 4.14558103343797
2.45109004587401 2.44078244262719 2.83901130664024
0.617427292994472 0.844258032482602 0.118112199577304
2.99778745454655 4.64472612205770 6.82240731689734
4.65770042009942 2.99449909444773 6.79024677712422
2.50175377326778 2.43683653685493 5.48767484010421
0.803789159266836 1.30541699207079 8.08652070694946
2.93646004417845 4.58721928451556 9.64449717372049
4.74791549354998 3.08843885112288 9.54384584798136
2.57413506366329 2.70604501930479 8.11682650179088
0.886546814308289 5.28184605053259 5.38630823492298
2.62216496531661 0.249633591215466 1.38776886522118
5.04084296989000 7.53002866143217 1.42046548599561
2.69713656997739 6.84076304792214 0.128931918282487
1.03240927499512 5.38791226512245 2.79248029653367
2.86094603096130 0.406794171520883 4.10025913169900
5.22072471789336 7.75298040779233 4.01755199210179
2.85875793335777 6.93247684158446 2.73936670694065
0.910668347578652 5.18510248759058 0.101013816437671
2.84292019961320 0.383353676765634 6.82039576710553
5.10861828193404 7.53362252085084 6.72635822399783
2.82457417042185 6.76699554192634 5.41067253020624
1.04322597600140 5.26339304465846 8.10187845852374
2.83715472526624 0.391985910268381 9.43466779926640
5.12738100109979 7.62804384110706 9.32590138380794
2.78913041649147 6.86167218685473 8.21308016565178
5.27172297511588 0.866987128977428 5.48882592166311
7.72514779728640 4.96567612499921 1.33372161097661
9.32109650030280 3.34448549201213 1.40843601756886
6.74048418422000 2.55450622711470 0.237104888914082
5.37671017620946 0.993970214890866 2.74718705354640
7.86260591915914 5.14642312947676 3.99175236004809
9.26389061641257 3.44018744768769 4.21034948961914
6.90570704873860 2.88927522092326 2.89452716278655
4.93859499938981 0.897486582636684 10.7308142969379
7.71072411557889 5.01925278085621 6.68245326880828
9.35875765467666 3.51650086533055 6.78984005072826
6.76680535719122 2.78279198465563 5.55479007077472
5.43060968025165 0.986959496493788 8.18873631318205
7.75532069992633 5.09103567751739 9.47126722496334
9.28465593649575 3.53310089436026 9.44013521687531
6.97773195777912 2.89719962884145 8.04079031939728
5.16310489024848 5.17978769972042 5.50860105157418
7.73952029054994 8.98229141405489 0.720693097351064
0.836219100557674 7.62260455198595 1.48079410523491
6.98335302705857 6.76542748793179 8.499861577411724E-002
5.99994501079333 5.87988722070437 2.78918218682256
7.55435035378510 0.907658678945694 4.27990274040087
9.74517007297837 7.90518895484180 4.17649568053552
7.54631640135392 7.77983991885751 2.86063836027887
5.06510810359278 5.04994096333814 0.268784301046280
7.55480937030212 0.761941381154172 6.80389588846638
9.52269007823253 7.64911208774530 6.68566380892518
7.01880503889537 6.97614865099341 5.37054036706746
6.05231548104468 5.76304912339411 8.05341820565853
7.67531233792137 1.01312053635822 9.40708099953602
9.60705724021222 7.66590757315313 9.77229351891170
7.62118658039073 7.68043587476342 8.39637846794655
7.38328929235004 8.09249164185160 0.503803244005920
1.54497611419710 4.33218266756432 8.19322906296236
7.77104353683006 1.04407895186315 2.05269660097769
1.44912056169902 8.26300390542041 8.25558220993662
4.94906892083978 4.52562426197841 2.82309975547058
4.55404781604062 5.07296807825327 8.21238922764664
6.76595052938730 8.44535936984684 2.88250784189580
6.63636713317675 8.85855781616157 8.08858593563292
==================================================
Total energy (eV)
--------------------------------------------------
-740.694459605245
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.38274918507698 0.903735229527052 0.159358656214276
-0.128469292561827 1.77959492171323 8.223581711827581E-002
-1.64162089043019 1.04496485574698 1.23573243434968
-0.588902916390167 0.485340002191863 1.81781924481797
-1.14858850731046 0.172154875438827 -0.164951471110259
-1.69664621449359 -0.410686912545316 0.374357586831972
-0.118484909790624 -1.50510804002005 0.402887083778733
-0.168579738287073 1.94248480706575 -7.177346682616098E-002
1.03742868672823 -0.557359819572156 -0.801675782016046
1.42496075710103 -0.667379685935485 0.983114310838628
-1.334244890710387E-002 -1.87941363100447 -2.813179546620388E-002
7.749864371194014E-002 -1.48344438360173 -1.46652259834126
-0.725828298161294 0.866615787015869 1.12414563977337
0.185404131247288 -0.431814205103455 1.24136904266462
-0.553406804531324 -8.408664803582472E-002 -0.416615039352552
0.567397981849089 -1.08207908609468 -1.27464522475629
1.56574843391718 -1.09080312259437 2.59798474098649
-0.995765828610621 -1.48115475439126 1.34157357699416
1.41580314322471 0.142009138084769 -0.665990966553509
0.459129672864372 -0.951978902558414 -0.339416202632203
1.00548263403903 0.957289620487091 1.80610397954426
0.839077991626356 0.146972820386947 -0.890712157960144
1.16377246680641 -0.827392708449230 -0.824150973360518
7.579578945258579E-002 1.637500377965876E-002 -0.202287143419247
-2.30029617158407 -0.148982624285771 1.89967716804284
-0.251680559469388 7.113771183073228E-002 -1.99668327702249
-0.481908355612579 1.81242310186828 -1.43993324924796
0.640131087107849 -1.45383764566907 -2.12106212726049
1.05704999273511 2.39054964471600 1.05774188104853
0.605017937063768 0.408417367284994 0.685773750757667
1.12283638653985 0.922272830294915 0.537952043110488
0.931582889795094 -0.815296480755755 1.83754937387102
-1.16759173810924 -1.69835712429463 -6.013946932330344E-002
0.332961031196097 -0.461897454426096 -0.778287471640711
1.23863881845459 -0.376711631145896 -0.630172280693302
-2.10830285165291 -1.84021249785002 0.752682123624358
-1.48902270736653 -0.695546970783149 0.844266793488143
0.429271768992859 -0.639842899455964 -0.584997071817996
0.190629226433261 1.04296820007661 1.27285206852678
0.113853874935139 1.11894360817009 -1.43674469527416
1.00588311450701 0.519523708882877 -1.20335318249396
-0.901079734664248 0.702320111030790 -2.30432179013188
2.196231440956739E-002 0.188095516389731 0.916845739167802
-2.039657343855491E-002 0.958631888313038 -1.41786052974344
0.895160776298384 -1.05621582044350 0.444415159143530
-1.716013031794669E-002 1.40804461071420 -0.942944410101431
0.725380299626867 -0.623087284209844 -1.12125217442118
-0.322946511787341 -0.842135624669995 0.828071830449792
0.591087113881916 -0.537148402882886 -0.186901439072161
1.09209376721070 0.656025774305304 7.363103467022893E-002
-0.501807087652289 0.592593019386246 -0.712520637806903
9.554481119233130E-002 -0.588801254192724 0.197632398374773
0.451744051473906 1.12221715487343 1.124051555494270E-002
0.239293795014448 -0.931939002688767 0.279593964743849
0.215482563585066 -0.993836971794399 -0.151780094139216
0.611028306933126 0.302254455332690 1.58683894839746
-0.349857994763972 0.192391997958979 0.985461670118385
0.786485901303879 -0.601340771767412 -2.596901364780222E-002
-0.482396645564763 0.140549075374068 -0.170453066457073
-1.53980714662553 0.283181986678631 0.610165028527122
1.39289493860832 -1.07535898529752 0.699551885001225
-1.28905984547258 -0.603462474350563 -0.578232520919856
0.318933039877958 -0.325864322130159 1.01060052629990
0.962521915571880 0.481474980561879 -0.967317122950238
-0.177361539614684 -5.819193795939002E-002 0.375779654484450
-0.900142902674012 -0.991546803495125 0.840124297074392
-1.15344303512409 0.947362585340554 0.969722298365319
-0.498316357468139 0.390825687077816 -0.627590913479373
1.06434949772501 9.276625485293238E-002 6.875108893966721E-002
-0.698391838875015 0.392660167171150 0.474957099449879
0.652780623738688 -1.77671262233893 -2.31091162502947
0.150919207591877 0.701991794645280 -0.474538646943795
0.269411422046962 0.466149799583197 0.256230712607747
-0.462347307400002 0.241972562160563 -0.673842333864685
-0.794735088391667 1.28007873502887 -0.553683566073710
-0.377764036073574 0.111669854192673 -1.51718650957095
0.610798792880932 0.402774445060117 -1.04853600369560
-0.976424469338225 0.528555217522804 -2.11121211580239
0.411671922063270 -0.243951132632150 0.818340141919531
-1.36980410446276 -8.687634969636676E-002 1.64468440810213
0.299581658472349 -0.659297257798326 -0.325899170620091
1.49528739914520 0.290126066160588 0.156169625576042
-0.848424213334387 -0.402602342268898 -7.677568502052372E-002
-1.34761524351208 0.669120770030738 -7.616620269295586E-002
-0.623616040810624 -0.708889910692521 -0.459030077257147
0.336321799271157 -1.81297022523460 1.301362908326711E-002
0.583371734281368 0.514649512431633 0.619786295110066
0.792842676704933 -0.584131711013367 1.03608755301569
1.43968529662377 0.615336517214007 0.433073507035370
-0.396490152208058 -0.641920315052611 2.918550066274993E-002
0.750588574655048 0.378283061509236 -1.07160423189610
0.900515127948673 0.459892076645908 3.81687063694178
0.178052853395391 0.211474724820711 -0.919249692591348
0.919477761949608 -1.57679912704326 -1.58322737715655
-0.356586872287261 0.574737133133480 7.384953099691030E-002
-0.665465645420384 0.877292906183936 -1.00492336269443
-0.905635103398981 -0.802800230072355 -0.150020038486416
-1.30983423291370 1.65421087234749 -0.331028549907900
0.755547593687692 0.116418496368450 0.802102147074612
-1.74047120716067 0.796345313075662 -0.623355772273467
-0.518718331402491 -0.279022573914148 -0.191430479134049
0.495005424435216 0.167981754237227 0.261939997030580
0.404692201839462 1.76541467723151 -0.988122927710022
9.785396269312049E-002 0.970288888095126 0.713392015517230
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-55.3033368670508 2.23590714155184 -2.81025393100419
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.4603919679391 -8.03188230896233 1.87388140163034
**************************************************
Configuration num. 468
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.170388214133299
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05230139880445 0.404937080564159 4.815094746461104E-002
0.813557643382342 8.83727179078083 2.105493537584407E-002
6.327118496352853E-002 6.857584806997521E-002 10.7062244679187
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88938282867752 3.84470042966437 0.148185282075988
1.57732475503929 1.74929297772322 1.45591453207929
3.72474353194762 3.72492531680672 2.83497439425381
1.63007353470506 1.74004263710058 4.11305011980162
4.04615186220276 3.88011837585926 5.49614112215753
1.62542031432785 1.76784330070319 6.80094808760373
3.85411404160868 3.80863991641318 8.21530115870450
1.64272966155252 1.76909141307228 9.49204782573784
4.48243622403248 8.53435037281692 0.170962895550272
1.87763865682581 6.00141732700695 1.44749009407650
4.00890886598709 8.09512210342396 2.82946269491301
1.93330924088522 6.07005955447742 4.09820089573086
4.70770993394819 8.69769342075845 5.43150130444015
1.91798998241826 5.96965045638914 6.63505823936331
4.05570865502623 8.07905457212102 8.08874493133519
1.98917969753160 6.18309541690582 9.55492430411907
8.69470079486138 4.47624987737127 8.843781381543532E-002
5.73986381449951 1.55638610413506 1.22475743143994
8.25112667806508 3.94268366603213 2.69793976186794
6.15755141672606 1.95631817520537 4.12095549376130
8.71407509401523 4.48973306384762 5.40023703365332
6.07653397907191 1.94996462428277 6.73271040304756
8.18899672805931 3.97946934659730 8.07741471068150
6.28504731661409 2.02069728342033 9.43911752162824
9.30730210356248 8.85644603420928 8.214515858787148E-002
6.07292956244148 5.89740307903054 1.18880971946754
9.19679722082905 8.83509508317762 2.89853861420011
6.73059991719281 6.64901309170706 3.86930798860483
9.29548827419244 8.90816528925541 5.52781138370677
6.18258006455168 5.95646018844664 6.46052586039152
9.02903394383160 8.56495427072699 8.11472673430591
6.64826099955722 6.69311929569715 9.22451718586754
0.698025176562117 0.790876893130294 5.49377856854368
2.85496319236690 4.54761319153376 1.40965062602175
4.45314854838874 2.82477483491528 1.41210998162529
2.34659045029603 2.40121777814073 0.130956510146771
0.725777433550030 0.806675813016818 2.82517119437637
3.11377834810516 4.61052912027311 4.25109287386833
4.59363283270207 2.87464988448176 4.21727812834889
2.44028414042176 2.49879893129371 2.80318422328903
0.642796543936482 0.842446654161011 1.626703030468045E-002
3.05010607466512 4.65031226420306 6.65807374973410
4.68201018479658 2.91035438383186 6.87938228853344
2.42633524108668 2.41433355049351 5.43155373913901
0.891953797342033 1.26243323321782 8.09150962878294
2.98558147977333 4.66383448550355 9.60074974143656
4.75424502143367 2.99076858814772 9.52141059672671
2.54412512326400 2.69982679948444 8.10496915850163
0.999292574704924 5.23742678338976 5.37595492983751
2.72213476836853 0.314177144005092 1.48858204642370
4.97823860432584 7.51626554976502 1.47809549737915
2.67657536927531 6.82129750379271 0.127810813142055
1.05421429428714 5.40727553591258 2.75620668959553
2.76458664802349 0.368332361571545 4.07700401493945
5.21906285748375 7.66780004637093 4.05493655741365
2.83721638017622 6.92029523960644 2.83964006349387
0.858817195989703 5.21648787672985 0.157606956975441
2.85588305966906 0.384508221317856 6.82461728142916
5.03544281288465 7.52080893586796 6.75558421384959
2.78849628500630 6.76637929959707 5.47368555027953
1.05150638215391 5.26886504954516 8.10112458389683
2.79803651738191 0.384626707598357 9.44586899693566
5.15350240495713 7.62180809676329 9.42667012907542
2.77674388254179 6.95173634814037 8.23314846528408
5.19461737534841 0.911536297275102 5.45275112294373
7.63147162169585 4.88454850243456 1.34284694281207
9.21290184521509 3.31603119455836 1.49961024268759
6.76938223174100 2.55760497006549 0.295188757259886
5.37918406278886 0.905914026671724 2.71074493979706
7.89091305713030 5.18445222344819 4.03358152564545
9.33052564288158 3.35432713434138 4.10477357047448
6.93448780619040 2.93592347287128 2.88299725099341
4.76406421574306 0.916535876856494 4.506325876868458E-002
7.57218071558345 4.94698339277215 6.63672221229747
9.26830010120090 3.54520756593171 6.74930627461971
6.80999002548325 2.72962688694662 5.49707362883387
5.49375997575528 1.08287711991652 8.21514297660046
7.68049157452184 5.03485287069809 9.31825645033637
9.35431853513224 3.48775937390018 9.50865239609340
6.93949369237588 2.81687403622042 8.15133248097478
5.26053648437809 4.99129140549574 5.54741343476641
7.71344586403727 8.94039109700377 0.620512306831394
9.73765528607357 7.87924282247520 1.52988394001985
6.88133836860514 6.83607844422199 0.101795073444437
5.97134440078397 5.78793589129577 2.79590618635032
7.52307866426675 0.804380871265695 4.32840240837278
0.735429886218664 7.48686234540298 4.19873990962806
7.61663346155753 7.67837327987207 2.92131964714780
5.06509318399410 5.14875338906288 0.229737319017540
7.52679527214900 0.669046393896912 6.82029472027306
9.59063568820764 7.55441806275925 6.65442223440456
7.03107460637179 7.02282512415680 5.51175977566199
5.98405403323254 5.85307565853539 8.04938532743888
7.82241309360132 0.948721903171221 9.31273991890564
9.59357254519482 7.63307409643781 9.72481651375054
7.57493848826151 7.70806794116179 8.36334972277043
7.37119498458259 8.02958355343307 0.438079300517887
1.66416862244246 4.47432978266511 8.24853120425099
7.70962177710164 1.05290748759718 2.12392061911665
1.35954965065998 8.29595613313812 8.05856031326087
4.93448985749275 4.46457515825621 2.90100093143691
4.71975337873951 4.88570088006369 8.32012726192875
6.83826764625177 8.37088321777268 2.68258627367593
6.74184609147274 9.07163019907268 8.29951399821283
==================================================
Total energy (eV)
--------------------------------------------------
-741.291131664915
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.472067375016649 0.848293114881147 0.414035276149948
-1.50104754393831 -1.87857153507517 0.896205266216580
0.931670414301600 0.442928732290352 -3.194372837603077E-002
-2.44996566153601 -1.37823062244231 0.541516084512256
-0.514066872877575 0.496753094131015 -0.172062438004182
0.726810566569637 0.297089388647500 -1.55404618372632
-3.200886683732918E-002 -0.599282528957391 -0.985547123058369
-0.673521454408010 4.201219654763925E-002 -2.16138248585192
-0.680310266853000 -0.218000798663346 -1.72481092792177
-0.418685756470787 0.327271443868302 -0.387170114196032
0.816560257148214 -1.429905615883564E-002 -0.306032603393856
0.267685498574237 -0.696514629063842 1.03572498120887
-0.151104901012386 -0.986215621407652 1.01435097990269
-0.464582474241883 1.12278018580373 0.486627006722782
-0.232250545063998 3.501921329503861E-002 0.621522027752070
-1.49205680020295 -0.784825887440900 -7.316359096582586E-002
0.954715410454671 -0.529071411670831 -1.53897369993853
3.779430833263919E-002 1.72318411059999 0.672468744416158
-1.38789515911716 -0.146233337517470 3.12542833000536
-0.173950996954381 0.340853924276666 -1.07148493008420
1.34472258891163 0.296852186776554 -0.931794726394775
0.403679283105996 -1.45443008766399 0.246177086517525
0.718805473963071 0.243686996401081 -0.299640635410504
0.237846458123697 -9.068392899532468E-002 2.59382016365507
0.321194066113728 0.341014901404252 -1.03681217326209
-0.260801805577625 2.330056966559632E-002 1.13026777297671
-0.416850428577765 0.353659686510470 0.511459508067773
1.43063917110597 0.146218323192547 3.29222755488233
0.363304151306649 -0.237211779466488 1.67690544837113
-0.754281532165636 1.02822363930994 0.172421047625957
-0.536319787686093 -0.710469293545756 0.739063250824382
0.402845283730126 -0.573479491331986 -1.30624562202423
0.915322770656145 1.05257264849169 0.292429766671095
1.37143736472563 -1.325564402889770E-003 0.670818642315944
0.563388211566339 2.408713833148067E-003 -9.109031962064047E-002
0.394101882342518 0.874217121727192 -0.663446033093549
1.14336581295692 1.06044739880725 -0.251514935124912
-1.47472173668825 0.451659575838113 -2.23465119126028
0.676801408047313 -1.17355421458644 -0.261693682379981
-0.816502500694426 -0.171807065149949 -0.416594938394826
-0.294474858365504 -0.701248602647597 1.90020796306151
-0.323385051278020 -0.509519761504466 2.31983879515725
-0.670575857623869 0.721767234699829 -0.754431859311789
-0.238350575863641 0.428542767690724 0.865444684785116
-1.34128496077067 -0.489559989299790 1.69268125130067
-0.343115351199371 -7.258755608974747E-002 -0.172665029321027
-0.543982166154196 0.857474501607253 0.615240257015178
0.207692622596461 0.301481626468748 0.962618842528118
-1.87295742881328 -1.98182353823469 -0.597990814997416
-0.665992422168937 0.675212939531208 -0.148982176077577
0.640694560750511 -0.603330702725382 -0.830396356199454
0.617349312966419 3.865378934375394E-003 1.31279039368143
0.219715716656514 -0.121881766868812 1.29519201355686
1.32750324427119 -0.760252460616914 1.05291464617026
-0.929245381959819 0.314478576223872 0.116924908717220
0.297931446484770 -0.494745259049070 -0.354854298261212
-0.233643418994255 -0.523770169270643 -9.902670529518492E-002
-4.475799012883738E-002 0.787110289478644 -0.554161173018809
-8.839781052886340E-002 0.227086470541402 -0.905179029849727
-0.289182276811879 0.592322265785423 -1.23302248409678
2.00898291604632 -0.228329575916154 0.330652287656392
-0.151293534274982 -0.629531076351619 -5.345121543235030E-003
-0.678839821289173 0.332552839800855 1.924224198893100E-004
1.15749507921716 -0.664037013073726 -1.06053710063130
0.562579048627673 -0.245499533593741 0.609992922306653
-0.413562424484936 0.543831456437819 -0.358830596578033
1.60626509841013 6.231255968853171E-002 -1.43204090763984
-1.27739955545169 -1.39989794004774 -1.75946279572440
1.18195021688253 0.591711961164125 0.628278924268427
8.416708081082699E-002 -0.741964502820876 -0.359214746723715
-1.04541286190927 1.19793329071426 0.518655649679367
-0.300733357716512 -0.501187333298228 0.814982576501174
0.988028997947903 -1.17449899810054 -6.212216342950622E-002
1.63365631038700 -0.767279124057515 0.422175702736015
0.469509953718129 -0.721001073590364 0.670111083654010
-8.983340252856320E-002 0.410272182721682 -0.239017015532062
-1.35442217144870 0.991907347291980 -0.674249856397680
1.32511016254855 0.427278138447387 2.24056552956633
-1.18026713235515 0.860912204347580 0.292562830622093
1.35659365906439 2.57320324253384 -1.84537478742433
1.10115110627531 1.45313381921173 -2.557503984843942E-002
0.233119543521604 1.22482845497281 0.948029403084176
0.503435828626247 1.42935715348669 -0.364882637863096
0.735900966699778 -0.750497840558540 0.627399662152607
-0.284392937293826 -9.146120534878682E-002 -1.44682629650326
-0.129865243947894 -0.676714401244062 -1.23840434443201
0.354062793586237 0.192967958539401 -1.56554229477859
-0.589081985953670 0.814158004691969 -0.498114358118245
-0.533457981918736 -1.57771644231543 -0.375383005934881
-0.631533879959648 0.697276355676849 -0.942947368729724
-0.574922245767829 0.828033688848533 -0.372578261514319
-0.127356981509506 -0.698096197607131 -1.86563939996993
-8.123993838439246E-002 4.525744111792410E-002 -0.334510177700773
-1.14628412564781 -1.418786435162808E-002 0.649897883961727
0.551408979461587 0.439979000479871 0.245884019159632
-0.211782176143575 0.204445874873180 9.177766009621492E-002
-0.895815572679644 -0.906931465819622 6.120373163982184E-003
-1.25081821016069 -0.180018906779205 -0.244181996060292
0.453028893449777 -0.237492113601636 -1.337343262699258E-002
0.178114188154426 0.682388418358499 0.102932080268541
-0.790212218392144 0.128588755058103 -0.819071990614861
-0.135049234802976 5.494505884993825E-003 -0.471559369367649
1.08650844312597 0.373152618662536 0.307125775736027
0.791403798600846 -2.86952904312014 -0.202640257031592
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.4300630355108 22.9304743107251 0.472449256416404
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.87855258843660 -12.5944346400603 -11.2957733766441
**************************************************
Configuration num. 469
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.170388214133299
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05692195233803 0.365686916407390 5.147750792902165E-002
0.812369092490786 8.82543839731762 2.386217603651375E-003
6.324089697392277E-002 6.854302073199151E-002 10.7010993858519
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86930532286738 3.85269735069807 0.164540823934633
1.50363338145157 1.72377089420036 1.45668377758723
3.75284026194496 3.76117140964370 2.76233781518073
1.56539583826916 1.66227851462522 4.14930897065265
4.05590113816876 3.97855802893522 5.53438097832820
1.54916054266538 1.73564643217108 6.74507523372799
3.82335999553673 3.71918357992950 8.18570504603534
1.69243100853904 1.76259567760769 9.42763054765233
4.37406492379253 8.47525737657836 0.114158312874093
1.81898518749828 5.97468213736568 1.49011654419846
4.05726028635669 7.99238639905542 2.81514367036001
1.90804982044411 6.01035146585332 4.15450077310456
4.67982397521485 8.60130737442145 5.43563538472031
1.90505334837936 5.97657824741761 6.68021417385080
4.07501739031071 8.11777375101605 8.04806619632213
2.05900148461021 6.21299648159452 9.48738187629442
8.65071967742094 4.47672037141902 0.154503741660684
5.74509567592365 1.56129461942692 1.22827313911800
8.19312982468646 3.90429242106313 2.79820932216795
6.13536483198165 1.85522850044737 4.09485870830099
8.69851308018676 4.44842057108543 5.36697428074632
6.17304339404687 1.78539149648163 6.64354149920734
8.27346398963269 4.01256335789532 8.10354340345861
6.34710093844579 2.10816106376724 9.34341894115279
9.28906315498084 8.90689660154490 10.7203035390717
5.99456006667076 5.82294591944155 1.11433062212746
9.17922109286958 8.74616682161107 2.89477835252316
6.75136831376171 6.53465044177328 3.89040493498395
9.27908473460806 8.74836092850046 5.52951515897554
6.24753080313355 5.92514809088261 6.45994121440297
9.07010877147776 8.53335468945797 8.08475783609963
6.65166445445392 6.66135932174129 9.17863657472533
0.643195420529690 0.820483873237744 5.53328875867027
2.86056357736174 4.52606925182960 1.49479496179239
4.43056781231152 2.77913763444502 1.38183444595417
2.35895492392727 2.40839164338811 0.130355258935347
0.819098495146435 0.811975357962417 2.86496754251236
3.08069864001675 4.73198128936983 4.14708513197428
4.61912029087565 3.01438985834978 4.18460406551168
2.30906623266321 2.52920343592080 2.85799468952878
0.621502733112740 0.829852802010756 0.237633417174761
3.00175525351623 4.58243256005651 6.75653906549518
4.64738268504416 2.90736960265459 6.77292957158452
2.25627923453588 2.54258999412340 5.41589898059566
0.808902907753629 1.29981290931683 8.12707785425476
2.89267250654626 4.71622823233160 9.56616884335853
4.77090160912719 3.07539716604336 9.52063491679594
2.55798698569393 2.65177222784278 8.22927425601052
0.851377541501940 5.21033960042986 5.44351088872626
2.79592550336711 0.374524849710117 1.50074690561069
4.95768127912601 7.43260248072946 1.37380273145249
2.73415438422371 6.82420604597459 0.215621686968856
0.931829739101155 5.41839980142057 2.77824345364399
2.87140752167916 0.361912049210779 4.19320377210509
5.14758605696114 7.55602463953016 4.15084921493116
2.83835786776793 6.93771587127949 2.75226911472887
0.870520870752049 5.18962803280142 0.278035078154553
2.89776061752479 0.452503918280908 6.78761459664634
5.02275599702415 7.51517594092865 6.70390639264658
2.60317062856760 6.81090848773446 5.41090252666854
1.13880814778399 5.33351453217195 8.14261550992716
2.65682989764939 0.317297286470015 9.47328746954509
5.00864721596951 7.56097334678139 9.43454978888534
2.85522885913268 6.97905559470792 8.01497699219052
5.20765251299490 0.894095809870064 5.39695041480832
7.59035290422816 4.80519138093365 1.36254214281265
9.29762687382874 3.32845183337493 1.49900088582184
6.60077009277453 2.48486067842409 0.194963113465139
5.55007366725376 0.966503462495367 2.79041898121421
7.79675162396656 5.14187030045245 3.93652035184549
9.24697003920908 3.39093421137059 4.15441226583383
6.89298331171840 2.87096736530784 2.88259745747924
4.80902733436865 0.733985163355727 0.143985112787274
7.71616762355142 4.99415003291697 6.65478651863635
9.28481416223597 3.35771253600009 6.77359468143143
6.84255967644154 2.62836726644131 5.44565806953799
5.63961252162455 0.968172974136975 8.13052313288297
7.70346603263979 5.10183452948004 9.39173501963127
9.31619326850427 3.58763302294486 9.55306278391173
6.95043793417186 2.93519936705315 8.01738236749691
5.27660377806227 5.09647117729427 5.54012695612937
7.66095214710785 8.97156091032274 0.714067162078375
9.73297742888419 7.93257832304104 1.46629217110507
6.88442385324944 6.85324764677041 4.340660433164617E-002
5.89855696843795 5.90634954408756 2.73827878982382
7.52108770452085 0.575179846486351 4.26587271411570
0.744259022053835 7.42186283045443 4.11703424877452
7.64834039466636 7.50727198535289 2.89677830461317
4.97832612841855 5.06846563142290 0.176073706787222
7.53803736410057 0.611387020418295 6.78362557532137
9.60518258532927 7.52106608526008 6.64281329040352
6.96337254744274 6.94274090467286 5.42835351979653
6.01183505883385 5.82197614535120 8.02411681965352
7.78404982573511 0.969835526915293 9.35532469521512
9.76438742248678 7.67657676896182 9.71476515101269
7.60941515751142 7.73173968533188 8.34123065038857
7.08247014118054 8.15811967572692 0.408376560425036
1.69704628750347 4.50010752371452 8.15798661755245
7.81410416223117 1.01162745425751 2.05078266221157
1.46696616598944 8.24300808389428 7.95222295880501
5.03910373865971 4.42912364465411 2.72442358983446
4.51352845858223 4.97488973449365 8.35350069682106
6.98688951534302 8.21367696926380 2.77098490520292
6.85532226069953 8.88645670201374 8.31074489012355
==================================================
Total energy (eV)
--------------------------------------------------
-740.237367814578
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.75821936968833 -0.685853591968837 -0.353559088241878
0.426440119541154 -0.922822016770083 1.50172646387301
0.173136448418077 -0.970601002696532 1.68006488764229
-1.300210067441832E-002 0.129044407010111 -0.570899008870400
-0.410299023444831 -0.853395588315125 -2.63437536157853
4.343858315423011E-002 0.729090695742324 -5.409024067715922E-002
1.96187451795163 1.62508239820685 -0.175748520098199
-1.19233973362199 0.855259633812534 1.66804210159973
7.635263669664261E-002 5.000004077438958E-002 1.05727625938034
-6.688158660626554E-002 1.25440937945509 -0.816998370028560
0.713024581202670 1.58092987700084 -0.949985575457397
-1.25683647335016 -0.310603824918414 -2.76160578279751
0.804436319549324 0.864613336827058 6.864029537965445E-004
-3.207535091217139E-002 1.34173463390983 -0.915852862873425
-0.196507756091045 -4.882794664210933E-003 0.255146139527937
0.106682053177172 5.939084297590361E-002 2.72511037001963
3.01274003161265 -0.275589212638161 -1.13970886720754
-1.36275193942795 -0.241534800032403 1.16575237509374
0.351243055331671 -1.33780378865819 -0.800082778558945
-0.195241902992284 1.37254477148342 -0.921768829478393
1.33973628750768 -0.986210549693371 0.186623547212913
-1.60760073451468 -5.929076534219283E-002 0.867383868786116
0.692148450942884 -0.292640227404199 0.151694923724123
-1.27369259339327 -1.05186310122096 1.34847040642870
1.24153354701486 1.18947836739679 2.76188949991332
0.663706540792102 2.13197666559333 1.95580337175775
0.353169846763831 0.688401275489978 -1.61264080432750
-0.147052424648704 8.326953707481410E-002 5.029123760994075E-002
1.15735841723765 0.747649202368867 -1.30691606099638
-0.501182785702868 1.14834589782094 0.734231978320275
1.57482860426613 0.262524058875958 0.961543067518781
0.905278627147225 -7.753802477941296E-002 0.379457109806077
0.349039458923098 -0.716600866960023 -0.615603156335005
0.950307622879882 0.520501494780947 -0.772289040730410
0.396448893425413 -3.809222556719094E-002 0.415771929490590
-0.166539648691674 0.359920548334474 -1.26080686035070
-1.10630743421566 -0.313095218991697 0.430000694245863
0.224690670377976 -0.601729666403624 0.278032851994874
-4.306560638281557E-002 -1.37081562015710 0.678016925393265
1.16206893826636 0.309667398216945 -0.613694383808481
-0.768628502948854 -0.108659099911386 -2.00706279190407
-0.784687040247030 0.896970145428394 -0.580752654664824
0.367712641164263 9.667065162240867E-003 1.05646552331870
0.521925552438180 -0.782391188015496 1.03869705104470
-0.188041622193928 -0.434778708266623 0.706463349905681
0.750345853115386 -0.990484182064461 0.956623613512528
-0.298018039228473 -1.08993857810598 -0.776451588871333
-0.124247499090411 -0.315498606017170 -0.779706174886475
1.06160648686793 -0.628550801664180 -0.757661865354297
-0.720467148019740 -0.468007971445863 0.835523067144008
0.141272212259895 -0.293631812133180 0.135854434448986
-0.341416324963382 -0.803763054843901 -1.52682075249426
1.38816424223638 9.311656189117107E-002 1.47978581170193
-0.917879456881912 3.372860355516180E-002 -0.780109761666488
-2.590307323805156E-002 -6.548659912583178E-002 -1.65785668259932
-1.23705834238511 -1.70604256424029 1.09231887835402
-1.02023956841705 0.383321563473781 -1.44254414464740
-0.542272379296164 0.524988628138613 0.632808705261591
0.243120261248089 4.769023783030756E-002 0.569366660067694
1.75937732141828 -0.184501167029358 1.31314260623781
9.027771873281649E-002 -0.347275908817365 -0.522908130632932
0.554212823601435 -0.298520604862340 -0.981193531137926
1.24202650921917 -0.187158099291075 -1.71107421572468
-0.570570858223577 -1.90194174793386 1.13267265691506
0.439895476390242 -0.756902020060771 0.982280229288812
-1.87949822581155 0.888206739486685 -8.754120052080577E-002
-1.56250235322443 0.898913601061149 0.441652494404943
1.64921833655987 1.37358981924000 -1.01547388828336
-1.01050881973130 -0.803949903470453 -0.788462083452217
0.412799406857553 -0.676333936175510 2.10236917750432
-1.05706790803074 -0.239880747578993 -0.390760852376676
0.839410924137751 0.250574137338508 0.369668708970714
-0.942172443589262 -0.219529945130787 -1.77359665097062
0.217381752088499 -0.700121937753374 0.442343330998110
-1.20734458218867 2.45452610604895 0.328927103053159
0.455170075019728 0.910398272134948 -0.635730426015465
-1.92110291121070 2.61908874163918 0.412480543398154
0.612952742814818 0.197676983002688 0.356590585249659
-0.557418249588305 -1.01486506144946 -0.846203201403509
0.468505507667815 0.381466293341694 0.335172485909571
-0.340718027416384 -0.364027913385571 -0.422679898711831
0.402528708969699 -1.22235039728220 -0.236671830624972
0.432776337389262 -0.525871416177040 0.468314971448319
-0.250498842677849 -1.48329759821225 1.50224067629267
-0.427243442652403 -1.10859017757501 -1.65775988799477
-0.707017824530219 1.27554545580722 1.04740315083614
0.538601215662217 0.281658626833963 0.371957988405199
0.976180731346721 0.558846837488210 -9.847414460128980E-002
1.21350222063835 0.160190049602073 -0.152027874735230
-0.273257969836176 0.554175212147571 -0.565924013725365
-1.54276872827665 -7.638279645399620E-004 2.578610468323679E-002
2.02792442269029 0.577660681603466 0.691261909244209
-0.518177637989922 -0.323431362331390 -0.627291259452727
1.722365685449055E-003 -0.807646313202051 -0.568451043582717
-0.935768749774835 -1.326216448376222E-002 -0.806339781206934
-0.951088920474963 -1.22178378750432 0.690495150690383
0.671859241480005 0.455005553236799 0.301868369086074
-0.927256199259199 -0.297252291604462 0.560929298353901
0.617136292064599 -0.143562827372559 0.995347767979584
-1.45826361493705 1.08637914615832 0.284151765637452
-1.19818245267503 -1.645626683820739E-002 -0.541788508456704
9.448661132649423E-002 -0.896272211838807 -0.881955086010543
-0.694392045849001 1.42005594821497 -0.670132843327637
0.345042351496272 -1.06564679896745 -0.332849991439097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.19334886379112 37.3548492018266 20.9302921364819
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.430187959705259 1.28544837600348 1.31781762583058
**************************************************
Configuration num. 470
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.170388214133299
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07131325589024 0.350626679971164 3.766570136553940E-002
0.812526234582074 8.82848203907105 -2.073641813720667E-002
6.328725844090280E-002 6.859326914946126E-002 10.7089442882735
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77131806017543 3.84975091247743 0.162583053600770
1.53033832485917 1.63065947829953 1.51648412498939
3.63594170600859 3.69036245909082 2.80631750058615
1.51556653946743 1.59922315256856 4.15902612008672
3.96929561294114 3.93090841359958 5.44713564879902
1.54234877199331 1.80851642081427 6.80482247357588
3.89885168423402 3.76632084391780 8.14598051263255
1.65365681293889 1.85842089885335 9.48761247335236
4.35726842169450 8.35470487395567 8.724270500408511E-002
1.85710764863717 6.04053938048607 1.45064387038315
4.01169053444228 8.05578737586616 2.82428227396056
1.87875406860771 6.00222444447318 4.11763737315010
4.70930416643029 8.58535150672179 5.38174226598722
1.94700614007014 6.02140400705754 6.66288455067639
4.06837155325959 8.12093341757304 8.02068675582871
2.07455318308717 6.18633867402021 9.52294340964209
8.75479807982638 4.48758922274180 0.103606825547978
5.67987076063929 1.44783587469045 1.18910707175299
8.19360451594814 3.82464005522708 2.83470057496072
6.17072497728129 1.85135802537188 4.06232721878239
8.77031333633172 4.37125335095950 5.38283668333624
6.03739823812831 1.77138931883680 6.66218560430877
8.34992869941206 3.90659014160262 8.11244078021750
6.28143220968457 2.09079472283323 9.32823722878237
9.31938309737372 8.93203350115842 6.257647878457714E-002
5.98350892394308 5.86690602257879 1.07153688926080
9.14470437133386 8.70231498423161 2.80140630845518
6.69344644081379 6.57452400885004 3.83341628656442
9.25477566670242 8.76708887441099 5.47512186309199
6.34715383058177 5.92725801807602 6.44289227214653
9.07508778208341 8.57121386429091 8.09485395066914
6.73931493343835 6.57914475329156 9.14735156485623
0.605338879185129 0.801881585490848 5.51139171588833
2.88081919713882 4.65212155029385 1.39905590409180
4.34229460141703 2.63332262333724 1.35715796484596
2.30041599525286 2.38491000119059 0.132050599456413
0.783441634861333 0.790067616792465 2.90183470371706
3.11439011513155 4.71764368239088 4.16371932154822
4.61641212404439 2.97124064348869 4.21436743215817
2.32958635123548 2.56745853497308 2.81406659460320
0.475363156890321 0.950879281630801 0.305989612274189
2.91462344461542 4.57965290668874 6.68740020420930
4.55975315897724 2.90579033085435 6.74506845241837
2.16152663577139 2.56669248814202 5.41757724848876
0.760061438771218 1.41026470807890 8.20474167566807
2.97814091338889 4.53906015315911 9.61120172655795
4.80416846652626 3.03446257725211 9.43494517089816
2.51742204000591 2.63815521603205 8.17896740609098
0.878951147592127 5.27164199424818 5.36080112233324
2.71525655561433 0.257615871669749 1.50818750941670
4.99207396346560 7.41464400064877 1.27692012748692
2.78686416932453 6.80510958760844 9.160789694796168E-002
0.961998589965847 5.47293238629516 2.81792883457331
2.84200543156824 0.338745651340758 4.11659186333916
5.17700526525848 7.50004409885091 4.00059967856211
2.75672761232651 6.87758240621616 2.78525021683438
0.900137332459906 5.33810219180562 3.845115101786146E-002
2.93238065203890 0.516067195469713 6.78975400407353
5.08034323348148 7.57284420738273 6.68755191805667
2.75958644745635 6.84403932013516 5.44030848944849
1.18182542880587 5.22998702573651 8.21402934635599
2.59136442567646 0.259338920049000 9.45379955668893
5.02362868749563 7.58567644912962 9.31263859397177
2.80147713638831 6.94866366255043 8.07646549851100
5.29170852521833 0.765284022323666 5.43547857590516
7.42853543286873 4.72384682039985 1.23722609377400
9.27895451191250 3.47361852619100 1.53289529526904
6.67543204489536 2.48221091207917 0.223340692513451
5.46984656597578 0.884797019161105 2.76599614861548
7.72917287477024 5.11310331668134 3.96937353989401
9.18143208834603 3.37891616628632 4.12125232861177
6.92977351327794 2.77757690753817 2.97920905589951
4.72508562386474 0.627363735863270 9.054135292533738E-002
7.89911046744925 5.03124880611201 6.70660582525000
9.29187815394094 3.44583475630128 6.77092105095879
6.83005237257712 2.58894148099054 5.40704762804438
5.52981444936047 1.05381865118621 8.13857200582604
7.84279926860429 5.13382632099409 9.38139180593305
9.24930346707858 3.52151042561877 9.54631153442415
6.99834851149658 2.93378719922169 8.00587958563111
5.22539423679843 5.11176811468290 5.58824108388357
7.70794416057030 8.92760986511576 0.688086677326115
0.727484685536930 7.60438399556666 1.30099324159692
6.88389742903506 6.78103569656801 2.900468870098974E-002
5.93301921164680 5.90798720784233 2.63877780354884
7.48246676320990 0.595081699178319 4.24054285977440
0.809676729315556 7.49284819500997 4.11245540878611
7.73921760800129 7.54343304955775 2.84950936259383
5.05512045180377 4.93881480804022 0.200441746998430
7.55995858315495 0.697009003656798 6.73005337161904
9.54814632397220 7.50105851479567 6.63383423793441
7.02362968161671 6.95193793095027 5.41054382058718
6.08044771051985 5.69592815329733 7.98252313243932
7.81788123132534 0.945076908599543 9.36494931554649
9.69687398648006 7.76106454133973 9.55843891708129
7.51801143439443 7.77905375991784 8.30697780520153
7.31643351495559 8.02144892223901 0.265930908274660
1.57858457509451 4.29638704854246 8.17840373700138
7.74504884157588 0.984891572694210 2.20598571202666
1.40646514094617 8.45149452560635 7.95350816992915
4.82964617917477 4.49135027792502 2.78412919095219
4.85215952591186 4.88201757923453 8.10055166221045
7.09563671306046 8.02498407140606 2.33302707656121
6.78451829384232 8.91598290417903 8.15096516541903
==================================================
Total energy (eV)
--------------------------------------------------
-740.021655513894
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.59391415800140 -1.42259578700162 0.769918913969778
-0.348042443976153 0.721703940824893 -3.952511997955500E-002
2.62422010828127 0.307739497808432 -0.167440850950137
-5.420818943822789E-002 1.19435027551613 1.28058983941461
1.33162199925784 1.09209236972463 0.428263894021944
9.967864496022581E-002 -0.412422184652882 0.323877629591026
0.205729191741957 0.654360804871110 -0.132902507855836
-0.677113652330949 -1.11390135867750 -1.10817125470167
-1.11159645166226 0.489534643162289 -2.28268849937324
-0.755265712086560 0.321671999443706 0.105113164664521
0.377929376214323 -1.51882996330720 -2.13378046221889
0.437076675472821 1.09441276632925 0.327585567251512
0.574509175924119 0.287451297132170 0.956414189998512
-0.716043612988214 0.717952782992031 0.233995509760883
-0.797218098332450 0.188768684943636 -0.228437691776068
-1.93449398959692 -1.09118112099602 -0.908800335279649
-1.62980327435612 0.853254294583836 1.16154446928902
-0.772127246854951 1.15853722572785 -0.346769101925628
-2.46563042051380 1.45270470456370 -2.13329541606862
-1.19262330250558 -0.862712453578267 0.224599327223430
-0.226726086465265 2.45377926131259 0.424485046342220
1.05648836169290 1.51088101131403 -1.74750235678798
-1.44785134904824 2.01454087255019 0.122511108189230
0.803577028148608 0.612479118215710 2.40026238966365
-2.24724513329658 -1.06183482675948 -2.25534962887608
0.531280896409927 -0.969454542277522 0.391334984425211
0.233643780776539 -0.461323372556546 2.02138300081372
1.58504952044838 -0.699928330726074 1.16467080117091
0.310536782355122 0.388837067815172 -0.139916141959515
-1.16094191726555 -0.957997940180441 -0.550824226386105
0.200126119777000 0.117396010540717 -1.500247302171316E-002
0.603638157736327 -0.201176442397745 -0.588945229950873
1.56659282077095 0.582367880679618 -7.606037743385563E-002
0.101290882983810 -1.22801350512538 0.971446454571277
-0.157828946725360 2.02181933010094 0.245498297471714
0.126286892052308 0.517692557660653 0.658482448943942
-0.413207119142117 0.624908152490645 -1.05055839481865
-1.54390873242857 -0.279434221662200 -0.500791494566200
-0.560784043398863 -1.89363279280210 -0.441808518505881
-0.993484562594049 -1.58583691504671 0.548823019358976
1.76008307860337 1.04020915574109 -0.750391727892929
0.382166507470075 0.267514013347395 0.221589416807173
1.01601928907524 -1.06259310595545 3.874593346201486E-002
1.01538414260302 -1.09289729016236 -0.434263121314777
-0.825858307598517 -0.674356090267547 -0.770470944200154
-0.400598440947892 1.76801672572657 -1.43976014571648
-0.456259576446983 -1.08425411981757 0.510977669118444
1.24009778867645 1.31396682356864 -0.155301871011221
0.617915108489620 -1.41417250367626 -0.323508885850488
-0.915359949754815 0.392154122147607 0.433451456157491
-0.788105628496858 -0.940049270983502 1.97222229335025
0.181566676855355 0.449509247610654 0.717097029127278
0.444566692718243 -0.607169483778527 -1.79294619097390
0.184185352313377 0.165577612714862 0.812201190523785
-1.11971117950576 1.88569573746292 0.765418385458783
2.05308827907803 1.06282472762788 -0.309915005870465
-0.484388817510473 -0.640043490500586 1.81636088696419
-1.07016555302639 -0.180628466956110 0.210032971487634
-0.273628970343062 -0.574810141037155 0.830556209273244
-0.696503146451421 -0.915321374712067 -0.372779306398185
0.311030415974945 0.285108503273627 -1.35785459183372
-0.111620416667860 1.00533019523867 0.350052217365808
1.50493243744422 -1.19216893199400 -0.210682563751606
0.378583722762837 -1.22931876045669 -0.118787306406115
-1.25046047773738 -6.390272725622664E-002 -9.303417993635447E-002
1.89724736399490 0.486228177937591 -3.141449446963879E-002
0.623591290638406 -0.732113138723306 -5.569619254694422E-002
-1.22665686761921 -1.33424828051045 -1.05975888229716
-0.329175037395772 0.344971250035986 -0.426096417996575
0.885982937214549 -0.881750771534172 0.939438933742756
1.31755264929220 -1.69108188964353 0.251352234910319
1.41351627978286 1.64101282060725 -2.06383391569218
1.18016830387622 1.23082638209538 -0.773042433032660
-1.99361695726430 0.321112665133718 -0.589014237902237
1.58145213544421 -1.17670870675600 -0.170291083891918
-0.641974436594357 0.978644157827675 1.73984458692370
-0.443130073393449 -0.142362510479800 -2.783368830260772E-002
-0.164601083941935 0.416864557643778 -0.575067315916132
1.57575080136846 -1.44810152525225 0.581397942217244
-0.471541657682459 -0.286943615003367 0.845220283035163
0.674218883141579 -5.929170371438386E-002 -0.114600579927599
2.369056373161537E-002 -1.36849700509067 -0.489587313209789
0.955043569988992 -1.27101226585076 2.25144453234994
0.460835682117788 0.459187464349256 -0.222767357739594
-0.214147701366572 -1.12017133463645 0.281926848331249
0.561310040159397 -0.189478822241861 0.791602755448633
-0.351945919837230 0.436671281270460 -0.356587291066657
0.391919341813663 -1.37566320450801 0.618718533883537
-0.307951648725268 0.118891987377659 -0.571257413414739
-0.815090272656035 -0.570503029759324 1.46919082466154
-0.242970674627866 0.320008892308854 0.237976750831911
1.15437122289173 0.804440808204839 -1.13621108649159
0.501145253779722 1.56446303893450 1.07508341123961
-1.38874295803245 0.330019429673469 -0.598377771624176
0.754747161644239 -0.660698324849812 1.71417066390068
-0.184786345611952 -0.359744580936689 0.122853027713740
-0.266011025779258 0.798546909202726 0.689832023012983
-0.211562556189233 0.948452121449881 0.252044416712260
0.436685909990027 0.709397149339208 -0.816808785406705
-0.315887173738383 0.337820706268193 -0.800898624086441
-0.486001491816175 -0.231377286974573 -0.932813987661845
-2.34023084842454 -1.24292534522144 9.785495080808927E-002
-0.916011105523553 1.20296255557427 -0.911172944136845
6.859997825312222E-002 -0.884586266247756 0.319853463340616
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.6532037621329 24.0338740412470 16.3146823787962
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.18086117440152 4.02702311798295 8.75481659652594
**************************************************
Configuration num. 471
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.170388214133299
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07852345369656 0.336143864460352 2.550709424363346E-002
0.812454057564224 8.82920847856374 -4.687159825135351E-002
6.329996747618517E-002 6.860704371165965E-002 10.7110948056785
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82988392355313 3.80712803788481 0.110847031505192
1.50558860670052 1.62079658853122 1.50613233288034
3.65463283742598 3.65069449074688 2.73807229367899
1.46344542193166 1.67385455416374 4.13081710207271
3.99178527487489 3.93981141922661 5.41440091122552
1.57257638172225 1.81184429543965 6.82357036192231
3.86630274522139 3.72146221360869 8.05732966567143
1.58535030420020 1.85013894025946 9.48597775534694
4.30691639572779 8.30634501357921 -1.908117095055460E-002
1.92228985189770 6.03141320371378 1.46362760673961
3.96242463335794 8.01653613287341 2.79256488507603
1.92294229048174 6.05512495339366 4.09307251118626
4.64331189420816 8.61245274607994 5.37029981068904
1.90585974967852 6.10118977286834 6.68469638221252
4.06326356211028 8.07773667138702 7.95511707528434
2.02527307516264 6.03068354842354 9.50559807958172
8.80549034881109 4.48144354304505 7.634077952722287E-002
5.65363069886589 1.46502195431997 1.11124130181009
8.11022953913447 3.84344039164969 2.74928463286786
6.11571663046170 1.80484116357936 3.97720341285015
8.83188182991190 4.45564099978302 5.31605339990136
6.02338777562818 1.77011348120706 6.64126079404864
8.30817970762664 3.92063227816797 8.06357717758631
6.29966041781831 2.08302179859999 9.34220500824479
9.32962941905524 8.88010902889873 -3.367457134739855E-003
5.97828691152866 5.82389485249066 1.02899957492472
9.15274625154150 8.65903193908639 2.81259170195008
6.71902191102776 6.55727920606022 3.80169444548655
9.17539056076744 8.80795348967281 5.42234120542339
6.32104777057205 5.91053825773384 6.34347527249585
9.03422768951899 8.63057728869606 8.04507246451562
6.78220771983228 6.60922644317389 9.12647698523453
0.737981994332209 0.810583974173587 5.48637462275196
2.90199891435531 4.61043272477290 1.30332842581029
4.38394443176000 2.75056665657120 1.33908716205128
2.22884987384329 2.46547973502675 0.175810638370095
0.783780671064103 0.831409937488209 2.83957279964330
3.06011103847954 4.70691532341670 4.11220657154159
4.57188950177362 2.77370489040463 4.15758729216780
2.34803093316630 2.46676711968745 2.82002721372647
0.409774711846605 1.07308605370518 0.285609645955440
2.98470360673685 4.64163122558218 6.62260801754192
4.58272619416175 2.84917418408543 6.71179603608850
2.29489493390824 2.49432313456155 5.36874681440638
0.618256309325359 1.36626692500598 8.17560647712451
2.98122561427018 4.54003769155730 9.51185884964257
4.69615327990181 2.96021927650598 9.44103971130657
2.54274522632860 2.62431621293711 8.13182230554899
1.01054606038474 5.20219563562200 5.31674402156869
2.53199265570851 0.180657574579336 1.48134651669702
4.86476097939722 7.25741725441671 1.31718908464742
2.72970636480431 6.82290455991406 5.294972081912728E-002
1.03877955232125 5.42487673620633 2.74297684305098
2.81424913295188 0.267799458530560 4.11547512618348
5.15829737199462 7.58671362975498 3.95234390185615
2.87591545745992 6.87911036463709 2.76300107352465
0.865672829234670 5.33478075866944 0.146949101532914
2.86019828583690 0.449264190450284 6.77432220443353
5.11203553207375 7.51544442714228 6.65162040454216
2.68146419793719 6.79635193720252 5.42109377951582
1.16827862323190 5.29647764629120 8.03535689818694
2.54247121731537 0.292826677582045 9.51472970128385
5.09654284022702 7.56892079320539 9.26423356304317
2.97425424925205 6.79920302320343 8.19362352883247
5.17888428602741 0.784016499141853 5.43296742257984
7.43997050271418 4.71855107994542 1.11568557798317
9.29760797736233 3.52802805781411 1.53409768352607
6.67752230891632 2.36242401804557 0.145787226377685
5.43999696958272 0.894844383093191 2.62322745118511
7.77904642780974 4.97957376393910 4.03783113848905
9.28438950385505 3.29400945684456 4.11493484759013
6.92233599051930 2.75541349831798 2.79792977577469
4.70780507466682 0.795433080499960 10.6826290442860
7.79196468699708 5.01131432491727 6.59325738958496
9.39163387511492 3.46916220417236 6.70746701921150
6.76765202910891 2.68224943820951 5.44944400549406
5.46810255014675 1.03656814493710 8.11224274141050
8.06784848931951 5.21207181341030 9.29010149771249
9.30150250034361 3.38764202974242 9.58135112030705
7.08071682838084 2.90627441622763 8.07767142085661
5.23736196882457 5.10257775316015 5.50290752671162
7.74881728736826 8.84668827585918 0.592728247799264
0.872762771759716 7.58648325982795 1.41741998203056
6.93687521953122 6.75968039222282 3.279338189301817E-003
5.92406092726590 5.83243229851422 2.67745919735219
7.41207878236685 0.575050128756954 4.27792282962264
0.830750516701798 7.54689881032270 4.05576070916481
7.79720246027761 7.41697358696865 2.85322569858180
5.08352838565509 4.94931385846937 7.633294065766008E-002
7.51573370399123 0.719343190119514 6.79537605858459
9.48944234205556 7.55873419393988 6.60975281785146
7.05422623599864 7.00649145159798 5.29887976701391
6.03097310549932 5.78345236905377 8.00495668806574
7.74244077304863 0.966841992437987 9.29398734246083
9.69871007519935 7.77317548051226 9.61638243120960
7.51156116604537 7.79747173743717 8.31056223734586
7.40044093673783 7.97910920221087 0.272893391455667
1.54505804696132 4.29896083248131 7.98179535706385
7.60415873685340 0.850106638054324 2.22346660230586
1.39111901216511 8.23846001997638 7.99170768893927
4.73735330101578 4.44259190085773 2.65200371637904
4.54155456996641 4.95456579285682 8.13058380856799
7.09370847678807 8.01711949863936 2.48107454605173
6.82826405358465 8.74704577779556 8.06543439246553
==================================================
Total energy (eV)
--------------------------------------------------
-740.341365753015
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.559080877509079 -0.179263974184196 -1.09548496484646
-2.461846631863435E-002 0.956202555676827 -0.141643803428297
-0.656388240893932 -1.05340513261176 0.814840471582949
0.788411023525368 0.423281412859209 1.01999255091386
9.450560363052198E-003 -0.347803824174936 -1.16813814941677
-0.469110581932093 -0.398391752867936 -1.14829978345283
0.464069085580457 0.650229757886853 0.723015310968743
-0.819414712516458 -0.803520718862114 9.243813721714836E-002
-0.253190798099367 0.449269427658838 0.753545348811557
-0.493835090796747 0.874981996883677 -0.965329379879746
2.43741460655024 1.38257692347885 -2.10150201351085
-0.110093439248647 -0.640061868912887 -1.06425028710227
0.904298851849339 -0.532385326949498 -0.292197035278137
0.511137804668262 -0.598526904897959 -0.925538572919316
0.338390596377270 -0.251300192810498 1.28980723925563
0.199069564457348 1.06887353755572 1.05676531533809
-0.996502596892019 -0.650678771830794 1.02731645167693
-1.62069677242898 0.343614598600959 -0.879303904748521
1.11998122834678 0.191765787047093 -1.08868618004774
-0.756661728035016 1.64163749801346 1.30297550152423
0.391728305517911 -0.999774688716653 0.241087107474027
-0.312293553424784 0.667480492822325 -1.02327749204230
1.64439727090882 1.75753292405776 4.649024329139741E-002
-0.990762198646373 -1.52307179784204 -1.03989266746822
-0.165558069738992 0.627641510034263 0.592720154001168
0.565167339139266 0.193644825690043 1.77211332418722
1.21324018771841 0.108417387199512 -0.697772097008817
-0.273164273783155 -0.667816609854241 0.670458085726237
2.75118169204017 0.305338948125286 1.38129856512440
-0.902707389784930 0.844464862382716 2.67368500625818
1.24180595918446 -8.121438743399700E-002 1.37912251733113
-0.507217131254656 -0.983277872282609 1.899750291978658E-002
-1.99441311479894 -0.848362315367118 0.544277977328828
0.252248575746567 -0.474491457426447 1.67680249156147
0.635783701817573 -0.374926852210706 -0.137899774417092
0.784315746450674 -0.452050682289290 -1.01130631661538
-2.25356693579395 -0.113482909592264 0.682152342573395
0.751736309338536 -1.45041305570831 -0.488285401561066
-0.503654351920904 1.30293765485875 -0.593213429767591
0.343657935371886 0.295318809923952 -0.608955882372671
-5.966838034170296E-002 -2.04935341283972 -1.01765125528290
-0.125651874867626 -0.596556386395155 0.776659163714063
0.212782857197080 0.885210964501172 0.363587054641519
0.518485927792424 -0.265697183693943 1.36373094265820
2.48836719228013 0.204347708444153 -1.24959790478452
-1.36197995247526 1.09982772888969 0.438906850923471
0.651667487893274 -3.581717039563260E-002 -0.254371058063645
-1.27625067625736 -0.421705815109805 -3.213874557890946E-003
-1.32590850664507 0.346793335685448 0.419370219231162
2.04208511220693 -0.277035809654895 -0.509691157379593
3.043100114495012E-002 1.96645335282288 -1.18245827745839
0.276980401033924 -0.842314514581106 -3.439868229878275E-002
0.412341063849302 0.413980499527758 0.786207450913236
-1.08145438808158 1.34154567682134 0.580358458102575
1.03758265420357 -0.248666786002459 0.664831636714918
-1.80040215675556 -2.38677847273774 0.664869950735344
0.576146046357920 -1.250745979270305E-003 -0.801243694238699
-0.315189272559386 -0.740851067431838 1.12363949927745
-1.23690454767314 0.623603156367666 -0.240246519160981
0.978104367824735 1.23593942300934 4.821830638829581E-002
0.268532316426862 -1.69145337726786 0.953612263441806
0.102974494902323 1.551884309259736E-002 -1.42468030284721
-0.221511445123480 0.526594433397806 0.342314812521696
-1.59110311715679 -0.116366327361362 -2.09068833220542
0.653448190376128 7.270007255539612E-002 1.064801349737061E-003
0.736358273323459 0.286272739846086 1.18454531659251
-0.139511643869839 -0.632899058923731 0.214472515636776
-0.638272107012188 0.689777794136733 0.952593140363544
0.174931167246583 -0.791231759341164 1.27346292479169
-0.217698693442576 0.849802823558888 -0.951970957796351
-1.20884599426122 0.374354535474764 -0.241748103221037
-0.205189685191496 -0.106211376823472 0.607784372106380
0.951336015877335 -0.846736225249394 1.35804148828595
9.683235568338923E-002 -0.561250278757319 0.169137058396692
-0.640178927330678 0.631121366908131 1.07009901197443
-0.614207257611721 -1.17869519074780 -0.891908555926211
0.972680738913972 -0.112052578129823 -0.200177530103774
-1.19171533921955 -0.200465871096076 -0.938080018613235
-0.323293435576766 1.88943965190855 -0.461030538783935
-2.22521212707844 0.141571053638024 6.790579292963929E-002
0.226680815284190 -0.494465896586679 -0.666768707383528
0.367861923408259 0.981866213454373 0.718356596011193
-1.13686727903478 0.734818199464077 -0.123038509415449
-0.735423839695269 -0.457014055987217 0.331791338505534
0.429175876028076 -1.73138801730791 -1.68440130905013
-0.174090968097635 0.396354816488809 -0.147387690338810
-0.299164869780131 -8.223866620255119E-002 1.37559736894125
-0.568190344933008 0.638607131075629 -0.848979024129296
-0.361901403758213 -0.391192936844631 -0.478160227394198
4.952797880632710E-002 -0.439278574974988 -1.07404218745417
-0.239541869326353 -0.521918701197739 -1.33866166046059
0.627029228362032 -0.603473110646317 1.64573080902890
1.18060831684218 -0.539388231209730 -2.04231344652094
-0.192676916973012 -0.818416287183826 0.444630662883071
0.123602210393383 -1.68147317022774 -4.486116151431490E-002
0.600443755261693 0.622030990888919 -0.969214957366755
-0.989590700079109 -0.834438253079951 -7.922748726269495E-002
-0.616462280507777 1.94364628382413 8.875307005765352E-002
0.827242695865464 0.387583741436345 -0.458362816142663
0.319793810480464 0.932668987112767 -0.624754849285919
1.51525049128083 1.20272947984144 -8.111237935411911E-002
0.421262870671422 -0.520115591403953 -0.246490708294965
-1.001352544770773E-002 0.732779698861484 -0.628366736971845
-0.560335521372660 0.396883974185986 0.670484296599476
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.1813243233835 17.0011747159778 -2.91299416442570
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
37.1075653512544 5.46052981334857 10.2556506988006
**************************************************
Configuration num. 472
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.170388214133299
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.07331008733878 0.344459112462566 2.654319266477282E-002
0.812903852901202 8.83567281140047 -7.416921014741984E-002
6.329736224309868E-002 6.860422005554499E-002 10.7106539697715
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85771882547189 3.78398633882404 2.663942637554871E-003
1.45761551139644 1.62143876862226 1.45021019895187
3.72204609212014 3.70411796278913 2.68441190839737
1.49766543699761 1.69484214162953 4.14663396838638
4.03421653232139 3.99785032826789 5.35496149615551
1.60864277205229 1.78080230766511 6.72848418421951
3.85075580333670 3.82145585599190 8.03087110995840
1.57938495240750 1.83048486422769 9.41687550811689
4.29286176499149 8.35637569596244 -5.125813543154087E-002
1.91307960892549 6.08341367733063 1.43505238273888
4.03417862974640 8.03999536601005 2.67669989244705
1.94767365468953 6.05322894396201 4.05743272093991
4.69249947566576 8.60025776794825 5.34677399398757
1.87201611760862 6.14590946184377 6.59855986646354
4.10484213706465 8.08628584624681 7.96672588987329
2.01577032022906 6.09981771490874 9.47991022315646
8.78198662238241 4.48634860624768 8.205164847701682E-002
5.62967483415837 1.47740050614635 1.07352497205715
8.03838296896910 3.88990993474602 2.66100467288638
5.99076633638682 1.83731795288956 3.95728293587233
8.87276315156032 4.40906027999679 5.29605793147037
6.01710044976743 1.79771878956613 6.59272226393265
8.36081878826328 4.06047979145518 8.06090448667939
6.27834079637679 2.03429287669776 9.28952437423730
9.29665552772240 8.79139166522095 -2.879887310135748E-002
6.00324346220206 5.78240076302629 1.00888595945025
9.21724970236832 8.70886546330816 2.83844901047194
6.71726126367410 6.51580873762423 3.79653138024106
9.27142493557929 8.93826505961640 5.38880481617760
6.20474635827546 5.97661831476624 6.36413136729493
9.07666845181760 8.64657904143443 8.03628528756647
6.75984870791505 6.61942112518975 9.06878187824435
0.671399964603415 0.759071441683532 5.45676653561653
2.98660240254682 4.58313756084035 1.40207590561682
4.51515790757252 2.85412025667144 1.31438556499420
2.28556291256853 2.40545136907278 8.140114938092605E-002
0.603190405264856 0.900484825710874 2.91931221497639
3.06018908169253 4.58563219579215 4.10187760148947
4.52932468454191 2.83394344956185 4.09524423710717
2.41940543210988 2.42749747466263 2.73092794688984
0.417417747287324 0.912768605842377 0.189439251682232
3.10792316431438 4.68939585985015 6.65858980214073
4.52826579411722 2.92555087715916 6.67668898610492
2.39341470842617 2.48348610173504 5.43028730005572
0.759675463223417 1.39286844622218 8.02004218724824
2.96376948550449 4.61118362200821 9.45929407175078
4.63846490511172 2.90682888886189 9.42563923777444
2.52038528277249 2.58208546630293 8.18908716981447
0.910092531023495 5.22325541246285 5.31971324344271
2.54915530187982 0.137885052385555 1.42178101258050
4.82449007359930 7.28569142303817 1.20262839812535
2.81010804025214 6.78843398722771 -6.502184071101427E-003
1.10851974322297 5.40043877437305 2.77241400804197
2.70515003122847 0.327204341071990 4.15920633366323
5.24311398639729 7.59880640346958 3.89371446861007
2.95498849586151 6.70697736946384 2.75572249669214
0.950283150759812 5.27734233424380 9.966034279506049E-002
2.79970777019513 0.347415778062701 6.78150604756439
5.03512598372931 7.53302121094805 6.62459903591247
2.70337457711006 6.79544463083991 5.36976371352115
1.10671332538219 5.35786023777600 8.04367827537699
2.62666337708222 0.295770200225355 9.36097491732187
5.08250399362752 7.51727507299975 9.25697810674918
2.86051873283547 6.81316936191411 7.92069778614969
5.13383800548220 0.814217322723914 5.47461758789203
7.48472689889651 4.69673761553059 1.11736177635147
9.34684330788463 3.49097392574385 1.54686956106478
6.60102390368864 2.48849197169705 0.110825704245642
5.44391006330024 0.827030092497450 2.64684651039152
7.81223444641774 5.10414704022468 3.87802258202103
9.24582677955425 3.30364664560209 4.07321643797504
6.92798827753245 2.72359287591797 2.75289417059898
4.58110815747859 0.738214338636683 8.569633958430622E-002
7.78704575802051 5.05888383891884 6.48668381521320
9.37643393405057 3.57589412601331 6.72262296459990
6.65479417005256 2.63662607109834 5.27961977073527
5.51276167449715 1.00141660890000 8.13429746754782
7.99932096012570 5.29076736059136 9.21221540626605
9.27287668415030 3.46435451768655 9.52431547062107
6.97771518746449 3.05497854529193 8.05303984069247
5.26319106091592 5.12574833368372 5.40522918131110
7.72355084374806 8.79160339989111 0.501966332178132
0.852990469603109 7.58497366971037 1.42198595725672
6.83519016038244 6.71095631020979 -1.921704567296365E-002
6.01295367418957 5.71946473892004 2.56887518084287
7.33263933114367 0.545736726633591 4.28782955979184
0.857812710116273 7.55327390172366 4.13428504768963
7.73048778113648 7.44180504708513 2.82262824075798
5.08899172384655 4.93093935826123 5.514823779400598E-002
7.49224727524605 0.770601924067294 6.79039098836505
9.50932048215896 7.60033880120661 6.50554272730312
7.07395173869704 6.94786832618013 5.38148153086283
6.09846530058867 5.77868649960963 7.89569244084122
7.73518589300418 0.965699639400339 9.31160999187110
9.73162436654666 7.64118955949349 9.62369227024171
7.53724668851346 7.84313919860594 8.19558788307829
7.39941685830593 7.81613538584221 0.405668461320960
1.56269740124259 4.46784731469024 8.04595719680884
7.74997931429843 0.847536178015681 2.10473506752787
1.41169871917878 8.38097047031751 8.11099146270256
4.89313951987827 4.54679198647921 2.86683770960491
4.81816245887732 4.80330104377300 8.33036985365639
7.12058366528691 8.12966732230398 2.50659377070893
6.91974418064145 8.75091997411340 8.18127469071613
==================================================
Total energy (eV)
--------------------------------------------------
-741.188626232808
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.305887797826185 9.757093558151875E-002 0.995054611511347
0.114855829951842 1.26067306871951 1.02002853429228
1.16191601964114 -7.892932998204372E-003 0.989743490616513
0.787980556166611 0.701815126686584 -0.866683190116053
-0.175128975468694 -1.15811497164638 -0.145188163936439
1.06910248915287 0.428383308026205 0.785886590595704
-3.602459706886996E-003 -1.28448386826419 0.727837000194039
-9.466572781221988E-002 -9.860702863462374E-002 -0.786296230737782
-0.422835418924778 -0.776052721324100 -8.233266018393806E-002
0.467513434212802 -1.39372183547720 0.125269488360706
0.124388877254381 -0.868974975658438 -0.235221536817037
-9.160641292717839E-002 -1.31099419494971 7.545655262621227E-002
-1.51160494763829 0.151207466384091 -0.561808041655901
-9.415785811146794E-002 -0.806873329873074 0.297709855771533
-2.05853375381768 -0.247380280273301 -0.362739452614460
1.106602978668769E-003 9.893304721835722E-002 -0.492283938014054
1.01637453865122 -0.558169136209440 -0.118914147050065
-0.265202177136827 1.48574720053095 1.58103787419241
1.25709469737003 -0.514604145233790 0.178528799443128
0.831834138225167 0.800918201186526 -0.209339523746258
-2.33824869350673 0.709358763397815 0.132881043824719
-0.154868915867146 1.00152452752788 0.351848889903405
-1.70539697265122 -0.150670427150015 -1.79277722736638
-3.728256911593617E-002 1.37905589776646 -0.477955612519916
-0.351626739660169 0.592005213527369 0.466824028468612
-1.32411744782705 -0.240537869136125 0.137227837367254
-0.567309435483009 0.429711191318644 0.296001414582835
0.728026141041853 -0.409102925710567 0.893230786921403
-1.72806678467563 -1.56293958453177 1.20481130227367
1.66950248544756 0.259697061735320 -1.47449643044660
-0.130666950152080 0.446430526409773 -0.807786805459013
0.182534737042282 -0.389352692708750 -0.135479305483491
1.18919278588398 2.66295269243228 0.887600228955849
-0.689497403704318 0.345461775703297 -1.69120590840998
-0.212042374127725 -1.17835479938416 0.272238850869782
-0.653978793082216 -0.767333726760965 0.268247631246714
1.06254526900329 -0.238831930785228 -1.39883418646452
-1.18769547308386 0.753938423074503 0.257376925882551
0.413859727965454 -0.833683043724214 -0.125728196359635
-1.11214677408920 -0.787837883819252 0.284928693285413
1.52233706271692 0.482996514446220 -0.346275761180197
-1.56370627836095 0.219860938036578 0.343733544319340
1.82487937456466 -0.483052673051869 0.423619338533459
-1.70248405825584 -0.940246799882975 -0.620352188191262
-2.06941887922756 -1.35859830630006 1.62364024291073
-0.691740591796672 0.666313147072321 0.284168234151782
0.347227824773320 -9.043534963851937E-002 -0.175248125809015
1.34307001068268 2.05549429960666 -1.77970949020878
2.31831022186523 1.51970457849018 -0.259843852794015
-0.443078728592501 1.05619725695638 0.741153090607615
1.05005069658389 0.834344524734585 1.04129531418979
-0.540952136320842 4.906277544245007E-002 0.324349520416799
-0.797311628258801 0.589505070194212 -0.945803475273786
2.06532840018105 -1.91843992882375 -0.898710323355918
-1.11059850550408 0.691338204664537 0.411356923846894
0.780881890841311 2.50147037394223 4.136806030504763E-002
-0.519423000170364 -0.340360565633046 0.444295576006421
-5.624356813315443E-002 0.738309295173336 -6.329468647102753E-002
0.929145358229968 -1.18636063923487 -0.209234222276330
1.17746262732310 0.354137939282651 -0.793649958920150
0.264411564511520 -0.787945067002900 6.079967851142223E-002
4.381293014962509E-002 -0.808447355299305 0.647128924840363
0.284375388561183 0.440531106948540 -0.342769971851374
0.235281285359171 1.24901260401851 1.81732633141139
0.261568165146268 -0.256617863662440 -0.564704435754377
0.650237065836457 0.429066710304430 0.233698361299607
-0.805054972928175 -0.334612089556771 -1.13109938337325
-0.258902461429087 -1.80436483927314 -4.302405615603744E-002
-0.367581114503588 0.331169688277181 -0.708028933971659
0.680503647759733 -1.13312685542187 0.428331552039387
-0.148876068957050 0.320086953193666 0.941273966064481
-0.583451702036374 -4.585885374376673E-004 0.530646350800447
0.776884929840083 -1.01286342833034 -0.463568911342276
-0.450765792833552 -1.51022092584604 1.02698547856781
0.933123820447999 -1.44513470447476 0.451592918678742
0.362510911885453 0.185747937426539 1.56884428393166
-0.198000064032283 1.05490110875896 -0.585524079200277
-0.283878364566545 -3.243419676087656E-003 0.958068703019250
-8.269787485065766E-002 0.540768025846793 -6.571680955017900E-002
-0.188766373011666 -0.490276289096086 0.425672503823431
5.667648814226617E-002 -0.199973071704983 -0.762047143719405
-0.412717350316264 0.103089484216028 0.461819323078147
0.172814470188022 -0.514494935924789 -0.470181365385620
1.13452982553621 0.673439418657792 -0.778943422765324
0.252468937537766 1.18166189838151 1.33401351525104
1.50407336395998 -3.604814059612645E-002 -0.231473652934572
-0.505344026877436 0.198523034974141 -1.81402749200064
0.969183203021923 0.112097964334669 -0.447715639781131
-4.916658046587556E-002 -2.292247584177131E-002 -0.829864257546161
1.07726015074956 -0.389864563412606 -0.895617330710605
0.265423860281502 0.931372260648955 1.11417751207943
-0.521216071565708 0.751032495539162 -1.91446483745736
-4.924563428154310E-002 0.382721506917516 1.87227919351177
0.662393686835669 -0.918653364978683 -0.174997858268425
-0.861978378632221 0.141203726662350 5.541667901571430E-002
-6.272422298368886E-003 -2.06614531785098 1.21838571813246
-0.608244864955023 0.374806592768404 4.413975015909795E-003
-0.258602434648436 2.852700982992135E-002 -0.157526343628300
-1.434722357909902E-002 5.252989329063051E-002 -0.122287173229538
1.056279416530224E-002 0.153911242864260 -0.727484237716620
-1.25629768540823 -0.862213200120300 -0.557908739021998
-0.395452238765128 -0.283812726025880 -0.566840330519824
-0.817973955668307 1.19076256691558 -0.448432375367779
-0.826790032612473 0.597560119576598 -0.453815968187086
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.3682507092445 17.3634632350507 -2.27728394027604
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
31.1069854322901 -1.34281804987869 0.419478487105439
**************************************************
Configuration num. 473
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163165623763266
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.05567752089886 0.397104121612771 3.718608839617288E-002
0.814323872940714 8.85265456961503 -0.101067260615652
6.329036754998897E-002 6.859663892659462E-002 10.7094703858927
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82980518209451 3.77735839285127 2.228717050479962E-002
1.50446355610571 1.69797693590117 1.42117891441287
3.74642762849969 3.67161089074358 2.66348033518244
1.53484195551494 1.74453078541191 4.08295216902373
4.00477503114419 4.01582310169581 5.40528488826357
1.63876058854546 1.87678984857817 6.81889235297762
3.85412698880278 3.85258319089432 8.02406451435991
1.54683181691166 1.79896202858905 9.44895167322361
4.27618445481785 8.40107870863480 10.6182439137502
1.94377419004133 6.07369061099073 1.40198132087646
4.20219467421124 8.13101441836587 2.58125224580238
2.04591894305799 6.14072837006605 3.99754872103846
4.61792711816591 8.69128920443009 5.23920604778378
1.83859436548392 6.09362857529683 6.57997009124989
3.96476911854152 8.10252075983945 7.89826847578783
1.98812650015775 6.18123771854605 9.45361089164200
8.84351551605138 4.46905666177031 4.611360524715024E-002
5.57781584671336 1.52083162444010 1.13841008150676
8.09916899606279 3.90525761316903 2.67598448231212
5.95772045169522 1.90458111237331 4.00252883334251
8.81304307521807 4.47880851772914 5.27125269431215
5.95338163943670 1.86872676188987 6.67020620324131
8.12003538346277 4.17810052848028 7.97681074200415
6.19020821089138 2.14380793538106 9.29154743046332
9.23482820570164 8.88450575434556 3.081387908110400E-002
5.95990470302224 5.85597321414822 1.05395094203885
9.17299919694700 8.80595578109894 2.79810836310573
6.77685210304661 6.56593638969134 3.81293909068802
9.28112478814928 8.96167028832514 5.39841041006807
6.25524367180808 6.03679778527271 6.31315397012440
9.02031979095219 8.76866546624643 7.96375969299876
6.65453992476703 6.60439812027736 9.14268309885130
0.617769376446476 0.947026895764753 5.52335414068764
2.93021733012260 4.60614197153024 1.26378735142622
4.52028693598409 2.93328838487571 1.36922085738692
2.39901468576582 2.33131522689867 6.237597413399900E-002
0.657594253400554 1.00039101690389 2.82876483879277
2.92195261071352 4.64762865776571 4.15510667306503
4.52137337735305 2.91802785640617 4.11781450973463
2.40427189850132 2.54528939365633 2.81007895998817
0.568162334416453 0.828732240894592 0.126127516886450
3.00299057815671 4.72167372178070 6.64290259288883
4.53885729825440 2.95406127877595 6.74958905762707
2.35054104097730 2.56519924709863 5.39750368448432
0.696580162675891 1.43429807609816 8.06935411250067
2.99656163363695 4.73849743848917 9.47849421054714
4.60982729157327 2.90868961551715 9.35826330899196
2.50383908558232 2.68662008502761 8.07707158371420
0.910422989680301 5.31812568067273 5.22404577329371
2.55117945137296 0.187559991390174 1.52764422660370
5.00027270884127 7.37870239918650 1.19665750802386
2.75777705002346 6.91538311774171 2.372321030104955E-002
1.09897698847001 5.59459048107955 2.74579308413414
2.80772539406712 0.344371152845539 4.05686860955542
5.26058741309529 7.61605813119633 3.88727105390051
3.01764809567771 6.81352778516603 2.65981616172844
1.06205764991568 5.22502644757979 0.113870392052018
2.76015282372668 0.426583637082578 6.73514469379734
5.02367136157935 7.54052045403999 6.48187593302142
2.76478894584692 6.87141444756945 5.34470893512934
1.10031741360152 5.34969378770573 8.01721427550533
2.68297132582900 0.274613443478213 9.35274863338979
5.06885847702245 7.61978222279844 9.15314279443657
2.76782491093826 6.89241222891845 8.05808309834718
5.17989268260511 0.857327381371300 5.31792305706787
7.54498294280038 4.74459918474150 1.14912339354952
9.34170528559345 3.50726312989781 1.50175334078221
6.51379082622987 2.44353690211031 9.554796161769637E-002
5.43775841971977 0.915687710641687 2.68842355507515
7.93234324597260 5.13503215616354 3.93856859328287
9.26501693819936 3.32282794684507 4.06102191849081
6.87847491536562 2.81726630003034 2.75943306109108
4.65658483273729 0.688052778676508 8.953342706914091E-002
7.72371133238031 5.06132320420944 6.55427423149320
9.34624982093428 3.55882788236388 6.65381428135981
6.70429197691230 2.85524674249414 5.44613327064163
5.42768706156494 1.10890757656006 8.10274041118033
7.87267987312148 5.22440686360767 9.22919136050471
9.24184005143183 3.55145910939151 9.55209931866263
6.91137843515334 3.13385559142126 8.17942126168778
5.41120010059977 5.06348525600724 5.29454737057216
7.64326795302048 8.99436905184256 0.575555325142417
0.750467181792397 7.49720350406749 1.38189566319486
6.83087370667184 6.80585544903874 -8.226148152791742E-003
6.02262255991226 5.80672287467304 2.65517695499134
7.41941825584037 0.744065983039167 4.26960619896739
0.882555603463655 7.66963356766149 4.10486760727199
7.71259147831989 7.68910840521655 2.85275151279190
5.03864192988510 5.01603640195240 1.208554825534682E-002
7.51590325961136 0.729478144054024 6.75390164765224
9.57208823367244 7.73240595340835 6.58470119238366
7.13395704047341 7.04943023385127 5.30950294032282
6.04970208836499 5.90582702627871 7.87104961005347
7.65963870916766 0.989133571692956 9.29423770098888
9.64167501169760 7.76094677974812 9.57387423541877
7.48939475243601 7.85958288884291 8.28317857278410
7.14873213543480 8.11772950014642 0.313525676053981
1.41243300023324 4.44167455894835 8.04567295028663
7.87260427051378 0.878248137536674 1.93279696692957
1.33272481487093 8.48107968484129 8.05516692690428
4.81021870358071 4.57807984893036 2.77869656378449
4.72028082618695 4.84491571605009 8.23960010937774
7.11982320297571 8.41380381531385 2.60542994703378
6.90567696870547 8.70489415030861 8.33983560870996
==================================================
Total energy (eV)
--------------------------------------------------
-740.715257003703
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.703041226345373E-002 1.77756078538084 -0.984925070158460
-0.617551167889933 -0.104149381587357 2.11572533595977
-1.63364095437614 2.20018112324112 2.54928345839237
-0.476167414749636 0.213398322979460 2.12490127865355
-0.623267688964797 0.246154357794270 -1.98142068939904
-1.18362619134404 0.170865372727071 -2.52646699164031
-2.47556052525355 -1.47327897861215 1.28573168223985
-0.501723225935216 -2.490963566165764E-003 -1.69206185147168
1.36843092100603 0.167494336430446 2.847595660423832E-002
0.130004174027183 0.195150500453774 0.311120726118706
-1.28529582265906 -2.06459496007586 1.68815433316341
-0.414600472665147 -0.814538733361333 0.499933379250972
0.678192952809100 -1.10684957623028 0.655788592471582
0.550516590176803 0.636328900789570 -1.48896383480416
0.905970096697212 -0.105375129802872 -0.806068309776173
-0.636568282970951 -0.171875579105736 0.647689336882320
-0.624225677073065 2.24689365471438 2.27487734929122
0.832840349445742 0.680098702143478 -0.615128132451009
0.547457188728314 -0.725314242506473 0.298438761736243
2.68568533705941 1.49732151995657 1.62458562190163
1.11737269752025 -0.162859943496249 0.465272374054357
0.987800277164156 0.433231584966380 -2.05511355736761
2.14857720704846 -1.22131009743967 -1.38696711915764
-8.139745672003486E-003 -1.76560319341624 -0.257896409074643
-0.140187819706312 -0.435442589184224 -1.00947247204316
0.158622451403384 -0.619168944784262 -0.338176045369630
0.520725232711894 0.215380324149835 0.821834508372980
0.951492636443462 1.12951407166749 -0.418101455059698
0.397019907183880 1.74158755366732 -0.177744100572368
-0.464340107118191 0.788008815110790 -0.991863535917587
-0.160418213073046 -0.735634614485146 1.80450254572330
0.627590569458072 0.808006242330781 -1.32094730200823
0.985740877225168 -0.450775940152153 -0.647663049868789
0.735501841123434 -0.976385621753209 1.53371220131485
0.132842897676861 -2.61334978775336 -1.27369732055199
-0.834975220363469 0.422767890016110 0.115781412412599
0.546338142677912 -1.21298135423943 -0.853679386842786
2.19342872129343 -0.544260262731954 -0.829794377422749
0.528665764731859 -0.815238964541742 -0.298770125211821
-3.117073860885407E-003 -0.820128394849275 -2.10868386029407
0.548854047250287 1.04355849121595 -0.103732379410763
0.567991945462681 -9.145919480018604E-003 0.583647830589423
0.893198315509346 0.164639267305759 -1.47047245757183
-0.100962448966988 -1.23978129666632 0.255673201201854
0.176732906717220 -0.516047024749397 1.22874854600527
-0.172047490632806 -1.08668410049671 -0.647328933727154
-0.744286701916625 1.32928147108452 1.58540101194555
0.436141566774022 0.855045555391383 1.09227879225583
6.098442145835604E-002 0.163393959252664 1.66639668638263
1.15144689418560 0.625677659574120 -1.77178386200114
-1.28823010979379 1.15557611221444 0.733133389107878
0.631128814997620 0.211453400226758 -0.458353498527576
-0.544555959640049 -1.10478277065229 -0.592617506299989
6.654442087683318E-002 -0.126495040670399 -0.199341456181491
-0.812919061298864 1.04363701116438 -0.153855678862259
0.821365202371865 1.52081720158731 0.441230675451819
-2.68625139620682 0.201213787011651 -1.08760057333301
0.762131269696289 -0.521738483280320 0.615596494087824
-0.689122634873209 0.457386734003011 0.748249150360449
-0.300086429813374 -0.340305930129050 0.791347407134111
-0.919100781763246 0.921943237778923 0.331648617792703
-1.87338862059367 1.36409955930619 -1.089471793873891E-002
0.327963003854296 -0.790271884910432 0.987809641375763
0.670995132742179 0.616227566532483 -1.23896084788330
-0.289461828571244 0.430373991391141 1.44910166719116
0.103229206253986 0.778511725337157 -3.688790606435175E-003
0.504300795141689 -0.773715794682557 -1.05922452720598
0.172585044564935 0.531185427817571 1.28165950359646
-1.09399070542356 -6.112143206082805E-002 -0.355661422533391
-1.38509490820933 0.106345257142616 -1.21634857701382
-1.25286811175722 1.77939609265132 0.318107198007481
-0.192026788873763 0.160495407954381 0.774261055264541
-1.69607915847492 -0.920395538990592 -0.170190075894605
0.163581816536614 -3.558285357249850E-002 -0.491989019040644
-0.977639159251330 1.21599656719136 1.62207794960607
-1.30046347799293 -2.69849786055852 0.129454646502260
0.871262795976044 0.259617035398507 -0.406469531810457
-0.521196584102611 2.23767984817203 1.50657911808002
1.57135087205563 -1.87879207072089 -1.26475136355210
-0.671969021481212 -0.678259012710533 -1.27998997891082
-1.14857513338763 0.609175840984506 0.860621523876653
-0.638765672044247 -1.65631572040941 -0.151763085523159
0.295081399469829 1.15005922370501 -0.674573883194561
0.979046292332621 -8.620893700575248E-002 0.527175840313489
0.279611129732299 -0.601952289266284 -1.34854448338981
0.866124401144607 5.284218756947759E-003 -0.337601490379134
0.188146011833638 -0.475714243146176 -1.70115636317155
0.598698960476995 -2.01140117616985 2.919180371618473E-003
1.20181954333800 0.168628805870169 0.463467092315635
-1.68803540785922 1.35292314621047 -0.114791461899522
0.209580846990057 -1.24322370035163 -0.518642169026759
-4.819160032771261E-002 -0.401023879382559 1.04610633736357
-0.449396834170421 -0.820462389251894 -0.101289603212268
0.159947373234875 8.805827344388469E-002 0.534634045118234
0.111594538950008 -0.865434411392978 1.23391578904718
1.029197047375193E-002 -1.14787765123323 0.404921685170545
0.230881993567456 0.367526133576232 7.610392037814549E-002
0.451035927802652 -1.34982794581870 1.021580013287505E-002
9.826855815343152E-002 0.890839276694973 0.520691408384307
0.900236413654488 0.209258672655966 -0.265667211375588
-0.394150788428132 0.424061875099017 -0.183610226103755
1.38695333699477 1.26285170224943 -0.300984821339218
-1.47910728142230 0.925299193062264 -0.255447581032808
-0.687653305242470 0.189162480296864 -0.654788480423357
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.5707316431006 12.3552254703214 6.91291549915560
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.5561567564492 22.0150358809697 9.70956343497659
**************************************************
Configuration num. 474
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163165623763266
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04314693233000 0.423525851935365 5.272761110129317E-002
0.815504238334024 8.86547034945028 -0.100933907133568
6.325473503825627E-002 6.855801898115861E-002 10.7034409481764
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83441112213594 3.85286845230570 1.408984512080075E-002
1.56629554753687 1.77564602208445 1.41148920261472
3.64994464348078 3.70854475722820 2.71875035935453
1.43694459375666 1.70674978393137 4.07929465128007
3.99324164648895 4.01319336039469 5.40191014880051
1.64925519039403 1.93974898660024 6.81186511871361
3.86543259783368 3.87976018654744 8.09523251330299
1.50826587815030 1.76765025426439 9.38961155476850
4.29034376680582 8.50273688416600 10.6195937338507
1.95449402144888 6.12548781866517 1.41262144159226
4.21358024246612 8.12230238619794 2.68479248291108
1.96934195034627 6.16190824941515 3.99872457528503
4.64921270046911 8.69596852946455 5.23159106539214
1.87849097193063 6.14284616701516 6.57336430447015
3.97762805272857 8.16088146460140 7.89248610136957
1.94243932379298 6.18705331634791 9.47788004475795
8.78500869543971 4.50205274801119 5.548597910093326E-002
5.57309291228739 1.57210076179607 1.06330481675305
8.19923181933001 3.85083801873577 2.68081590888348
6.08389060585944 1.93263476533443 4.06977549099610
8.84848466127849 4.57571588492168 5.33725359387993
5.98390767332733 1.93996047397985 6.64904095065888
8.15747729389681 4.23533827443074 7.93601701313639
6.13906962906428 2.06690070854292 9.35490496518992
9.16841300619723 9.03527701219736 1.925461337207442E-002
6.00465208058994 5.86603430244356 0.975626296945056
9.21130314090866 8.90801662198614 2.80366620818875
6.91124835851995 6.59955919775780 3.72470058683605
9.29107819126297 9.00792573974268 5.44051941678992
6.24167150665888 6.10783442214792 6.27311596785850
8.97089026606141 8.78872523684753 8.07934518898353
6.65613982641091 6.70992887046722 9.08352098587967
0.728516973167214 0.870607225400960 5.42206054580289
2.92394731019430 4.60922074557047 1.31980790831953
4.44516165459371 2.81242000487843 1.29296969972730
2.32835429127013 2.39006668935180 -7.733559041605576E-003
0.746408216794063 0.915860721067277 2.74060402333166
3.02788998579836 4.73462266840038 4.12092987037798
4.51368548551301 2.89310559551861 4.08173343635116
2.34224322300418 2.58273276889015 2.70331862255604
0.586689186402636 0.879083852951094 0.100743798915974
3.09187668446322 4.73968758653732 6.70376910634589
4.59366923568031 2.96039682924627 6.75667600173353
2.37077830177142 2.50012936088009 5.42259435060919
0.668076605568885 1.44034293385176 8.03914069797657
2.96126531367088 4.70700036516252 9.45250203863849
4.65197256087576 3.04002676968619 9.48047005776665
2.45426871764139 2.81884024475670 8.14725760485125
0.953510847582498 5.31035789524147 5.35238147035484
2.62464040336438 0.232151228883896 1.41032349149700
4.98533273865237 7.50593562158652 1.26244326844301
2.82789251637540 6.90423665813829 -2.601275927744960E-002
1.04110036333683 5.52277820228019 2.71998211596076
2.77485253031188 0.357890979155771 4.06761088126615
5.26592130550917 7.69449809440604 3.91000835787411
2.99732979658385 6.87966119349019 2.67025240728286
0.950898102153028 5.25938337992973 7.880277616397730E-002
2.74712348647368 0.391369378184144 6.79226900628239
4.97895570675459 7.56545785478973 6.46032137548771
2.70372664670479 6.82813283896563 5.37586417139916
0.998232423171378 5.39040450685205 7.97693620903909
2.59295458372756 0.374385742914511 9.33886463747330
5.07925827302335 7.66343688982785 9.17073413555121
2.73077151035189 6.88815452261607 7.96024980444586
5.16835786187182 0.939526009087083 5.35617940495830
7.60658546730381 4.81987482554335 1.12890113843009
0.308164942991138 3.01415720420090 1.37904101466573
6.52242501258641 2.53504059080941 0.127552426722607
5.42901869802875 0.974180288664800 2.66275209450797
7.87120334069956 5.10660951831581 3.86182928000473
9.26885017067848 3.41992621186104 4.16205455731563
6.90729972778459 2.80665814091282 2.85624031618039
4.71221669849654 0.730668170833969 10.7045278755635
7.66179367703403 5.12841586591746 6.57235718552406
9.22368269055657 3.61018049657809 6.74813491528513
6.71129388343878 2.73823308457637 5.45372464401771
5.46656768885901 1.08793777920669 8.05013547216806
7.80272491214300 5.34176501028863 9.27346969242146
9.32932716631346 3.51784462723494 9.60379188888278
6.88899848442949 3.09243578611673 8.15178033599463
5.33039547624231 5.08298039978428 5.27905374470960
7.61630544936760 9.00810959477374 0.643697251011870
0.770774150540438 7.63818100198346 1.33378473434031
6.89476705082884 6.91757220547913 -3.160939026731870E-002
6.19472468656790 5.82758633997607 2.54404681803228
7.47205981876331 0.800552164964290 4.29307329313640
0.897811277685684 7.63447554998863 3.99449909991139
7.63984173450745 7.74777535472276 2.83329943864942
5.15364682592165 5.09797370032558 10.6732117954052
7.37181889722673 0.737432485178540 6.71933732028725
9.56840978911872 7.72943915026434 6.60563878185625
7.19171744435377 7.07534548104110 5.31874885389261
6.00773804445515 5.93299372740832 7.86485983302195
7.61194665102591 1.04735179026856 9.36888187708526
9.60816797215711 7.87662359558371 9.64718975713842
7.55455246224205 7.86964254948144 8.28060081957126
7.18546226726726 8.02534837543685 0.648527458012259
1.35772613234157 4.55182608903905 7.86469284931652
7.64216463297249 1.00218682176638 2.16272961652379
1.22760651124717 8.36386235163807 8.08740692173674
4.75679997427324 4.57693456241979 2.67896601800989
4.81421305169617 4.83402399619817 8.15602977279578
6.92802788978398 8.57639910336210 2.68737020479387
6.88183291150983 8.70009158576910 7.99443054723683
==================================================
Total energy (eV)
--------------------------------------------------
-741.261245305916
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.448521480782025 0.401774753148047 0.892180134763560
-0.181169046470989 -1.98714060125883 -1.17381489323213
1.48073703935512 0.793688079197067 0.387643110800875
1.89386205966585 0.258298090752403 1.16468410575472
0.647479805557106 -9.592907599804584E-002 -0.937837300585014
-0.423407295995517 -0.827048785074306 -4.129275982980130E-003
-1.39549679720836 -1.05396201573632 6.040950901690043E-003
0.208749078348239 1.63228557924388 1.29286126462488
0.445517823988657 -0.568840539030706 0.313888759471813
-0.435179924880198 -0.106072295452661 -0.424731322136138
-2.08200380018476 3.119420825487879E-002 -2.23617321248875
0.440782224463072 -0.717172348152096 -7.032028559631259E-002
0.733978475591022 0.888444212058048 0.684610090303326
-2.602608688454724E-002 2.678823054955148E-004 1.38046876323012
-2.922037952512347E-002 -1.02740296279259 0.323071601872895
-0.211584176147689 -0.253194734746881 -0.294104862417066
0.970914936178682 0.723089249077989 -0.749131262524780
-0.496133836636521 -1.34297713582599 1.73800436538507
-1.60993303055232 7.837416444178746E-002 3.862236030623445E-002
-0.486516322038390 0.577886094124446 -0.430240107081097
-1.61714466651653 -5.001772929868393E-002 -0.289806141276865
-0.173803845937186 -0.793245893482279 0.842516561776680
-1.72118089120394 -1.43368557719992 2.42881536206841
0.226014847893235 0.492343374434855 -2.07310219520063
0.720070214660797 -0.465960288542005 0.119172937187683
0.659199205232798 0.978346983291947 0.108237364728891
-0.947822157539579 0.232198222859680 -0.975715885077572
-0.154369353975723 0.111102662611539 1.17453038673463
-0.204197096151032 0.352550080607080 -0.287902174697438
-2.04674672265294 -0.673459133039705 -0.227852352441196
-2.22681579462345 1.265542116953586E-002 -0.694237557804760
0.296091972768954 -0.141400692827274 0.559008495743876
-1.18128366631109 -0.284268973635216 0.989651504636862
-5.588169431299298E-002 0.228731301487163 -7.732915314322239E-002
-1.15376954425103 0.735181258865458 0.577464152644305
0.372028344076728 0.472087819524609 0.867320295149414
-0.577857324599608 0.221065838507708 0.896907406584492
-0.203227431343775 -1.00357232016811 -0.540342333316902
2.478827700515880E-002 0.283120712054743 0.451312596388468
-0.100382892469988 -0.784793394801708 1.19310305268908
-0.836524708072889 -0.218047316610131 -0.122560290972231
-1.06349280747392 0.177360288195007 -0.646420581185650
-0.502780497818780 0.695028653207183 -0.692024784889638
-0.372106857350483 0.412302444305718 -0.795890027252751
0.112595761704570 -1.49121720241937 -0.858545370232529
-0.206379975679577 0.823259959701414 0.155656868086324
-0.361074394865660 -1.16915722708122 -1.30840702580301
-8.805188498916521E-002 -1.39875539998425 -1.27801646861584
-0.297675489734530 -0.480175121508721 -0.895013944182704
-6.759943162196852E-002 1.14192253427464 0.961413342367820
0.286152943542438 -1.14824789591173 -0.211489780728182
-0.666601614074060 -0.408287616334590 0.175501508212827
0.852395538577717 0.259004161595507 -0.299906981533916
0.577749890758925 -0.370098055897173 -0.127540298419736
2.505727220023770E-002 -0.431701314712994 0.212289153129967
-0.271041104047566 0.363031860000370 0.653049735750157
-0.150523556426481 1.15839097063268 -0.203477143225003
0.323738144608034 1.17354510272094 -0.604575060534976
0.436440180156368 -0.258088477683071 0.723558392375026
1.09382405999099 1.18009918692009 -1.56907559509848
-1.01770160958513 2.91907618224888 0.740878395023792
0.394718130320228 -1.54815332118198 -0.448118092382346
-0.982485005656833 2.820952100330761E-002 -8.321323096036815E-002
1.16012888316808 1.34404829366547 0.958168758717022
-0.862113595294931 -1.14782167642552 0.643915744140103
-0.505071552345857 -0.472302608371773 0.863748579136618
-1.02621051575128 0.588192523044956 1.02201439951656
0.689423549815256 -0.258365888342638 0.614160089963544
-0.245881208276823 -0.662564429728626 0.312952311897379
0.844980336780437 0.512564702173217 1.63784401572067
-9.478980610696996E-002 -0.403931934172851 -1.09906641516878
1.53986993904852 1.89802413921240 -0.454817954198299
1.15572669494881 1.48043750813842 -0.231938366071802
1.07031592178625 -0.567605964359438 -1.43302977776169
1.20253764250460 0.326229435349844 -0.711010669435973
0.358876624779648 1.05956740354825 -1.09113061890707
-0.100590333573439 -7.685653364953295E-002 0.828245314694214
1.36060988349567 -1.49334636686118 -0.472814886063990
-1.63574208334562 1.42706936081652 -1.42556457654263
0.496873978495115 0.231871418077402 -0.853774837504191
0.731221740285849 1.46797955232765 1.38771920422802
-0.451084684638480 -0.369392924977432 -0.318979993089887
0.404465555236262 -4.028467794395064E-002 0.498378563157813
-0.769991172556832 -1.31247486969361 0.966905925436404
-1.83062809120715 -8.772837447907290E-002 0.147184129878343
1.44656773518473 -1.09246820471722 0.161119895553267
-0.248028775864760 6.782276185657324E-002 1.07083166932527
0.615621725281720 1.49701089263935 -0.688179145376209
0.408720762395391 0.510175679188946 0.760348924461254
1.94566085535691 -0.443664437237788 1.19966654375745
-0.426668198174311 0.980063111260159 -1.47454270023512
-0.612826824924067 -0.612753687463653 -1.08675680203702
6.640531706637855E-002 0.600918617251872 -0.944050403772727
0.493062676371860 -0.506197046433185 2.928452385569797E-002
0.262105381368532 -1.70682051184993 0.503641651794506
-1.30922034116213 -7.000222973690652E-002 -0.730852210259577
0.528467313255631 1.01784373401274 -0.882875240502934
1.63001959016252 -3.84860085070199 0.325563833380349
0.986495881484005 0.282113335628756 -0.160208245736339
3.51781047144713 1.36329251056549 -0.542114882314225
0.327406264637797 0.467218231713547 -0.283481180565580
0.680461404209722 0.596640496047794 0.129210570522892
0.524868874738692 -0.208783031167820 5.842848759674985E-002
-0.479727153978861 0.362424671080692 0.314220789382456
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.1846439267139 3.59040725357493 14.8662786960975
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.5458180344955 7.85677988541687 -4.02806357860063
**************************************************
Configuration num. 475
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163165623763266
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02231956245849 0.452595387034651 2.228904707770776E-003
0.822131331097442 8.93517933910930 -6.135261181519348E-002
6.312108580730079E-002 6.841316458397874E-002 10.6808259352380
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86696238489878 3.93948502101633 4.606232020833217E-002
1.53250518984994 1.81802293690670 1.43745706594537
3.78932062232904 3.79518480291861 2.73596448779800
1.61742622973791 1.77755477337041 4.12845526258508
4.00396574646646 4.10554971687707 5.39114944758634
1.60735625596870 1.95748980570552 6.80165905622951
3.84287869745821 3.93044426791308 7.99579028679620
1.54053509882280 1.92189760860164 9.39809525474167
4.40290452812432 8.58044670208147 10.5472990263158
1.95120188817339 6.17277228977167 1.38433965594619
4.10475004611286 8.23085978930441 2.56841654384124
1.87481328864975 6.26566571361766 4.01065211801172
4.73939972449688 8.92067571882860 5.26297571576483
1.98538270120514 6.20277162097597 6.56970806720378
4.04846255271392 8.31418195109546 7.89309267856547
1.96610858364511 6.25583735176597 9.42815303895658
8.70438937739408 4.68744365132812 -1.086474282314731E-002
5.61012701911604 1.68454349051321 1.14695491405471
8.20440288587705 4.06527188251645 2.71833917750700
6.17189606338099 2.06741636113144 4.04419258742766
8.76944792155903 4.63173283764972 5.27027344906254
6.05850708191110 1.95289048202510 6.67598674403785
8.14426888580696 4.16634880092491 7.94355037633014
6.06465556269149 2.01276450275632 9.38014014329803
9.26271294497737 9.07802411796071 4.445091872105137E-003
6.00876171901925 5.96141026189729 1.02323493789599
9.19534939774486 9.17271186626399 2.74645164929404
6.85380553430093 6.73014155336757 3.74673567598811
9.35759934519598 9.06511400525716 5.39787383176041
6.06012345933335 6.20776820612424 6.29708075193993
8.99875491679424 8.79743219074016 8.01495846090124
6.66317264338107 6.77775342799049 9.11329871597623
0.742895807711719 0.924421049188524 5.51269015295253
2.89820708496040 4.61485682573923 1.45856309781633
4.53052992259631 2.90730483026056 1.22015816155720
2.34989287861274 2.49428615223702 5.637280557544483E-002
0.699671826137193 1.00088568525929 2.82178587646210
3.08339499521613 4.72567496102299 4.03131236162182
4.53790067397703 2.90125497424855 4.12656385554425
2.44619317574655 2.55955805436492 2.68929340323641
0.562473435664306 0.919228060681408 6.023594518465095E-002
3.02312919475925 4.84785696846594 6.60434898690991
4.56713786359752 2.91811465115026 6.65694219917796
2.32657584215308 2.70283879528184 5.38187765830489
0.833618027027167 1.28574975486863 8.10244284222227
3.05240490683070 4.77874948482065 9.47378129715257
4.69506578873946 3.13212136638288 9.40235017713525
2.51134527206929 2.77062989182710 8.09610826921957
0.904322227852042 5.37602608656709 5.30820802250476
2.66583777042730 0.306426857286447 1.40769687910592
4.94209824206064 7.57330759174583 1.15465591861478
2.77456218909592 6.88658475922108 -7.328420150759088E-003
1.07545229798213 5.58240760908661 2.72184914120234
2.77066647997513 0.437727880455893 4.03338645419282
5.29758595471831 7.85439184999476 3.82701761976172
2.92555605985911 7.02992196140170 2.65718846982094
0.877324214364594 5.40694607416191 5.380731939888753E-002
2.84665497973987 0.505410104476101 6.77237144904933
4.94486596327216 7.72088329685964 6.50795648017001
2.76084380817445 6.86736574929893 5.25674055380621
1.21784225899288 5.47489932674442 8.03299783243640
2.78521235646643 0.444814697199923 9.30454661885121
5.19554763256797 7.82681073760535 9.20061385569107
2.87891666636056 7.04810603197907 8.00227354653284
5.35412019009008 0.937978656133060 5.34004983534784
7.45029006596474 4.82477535321463 1.24486882938927
9.31667199938997 3.63747649133869 1.44110629866948
6.60813926882096 2.51985509257575 0.120302618328202
5.52770447798569 1.04885115697537 2.67672759235505
7.82123704524483 5.27425340889465 3.87958855804476
9.28572370079462 3.52558374551094 4.04487371909976
6.97034251308644 3.01500412326092 2.82618947728182
4.80461903637254 0.889483780068409 10.6639644490399
7.65886368910395 5.17180941577012 6.55995916696115
0.338995667375075 3.26656330619582 6.74998491253497
6.76315817600747 2.96541356667664 5.41605496667972
5.37810486514658 1.05709734980769 8.04077602529713
7.82213463894268 5.35729414439829 9.28155069672159
9.22898270201226 3.64755701572382 9.42670241448610
6.87207169403589 2.97960749687819 7.94427018267639
5.34951902341686 5.16821892813565 5.40396330629364
7.69644738230521 9.05065153608368 0.605616515991938
0.869739853754400 7.72250429988477 1.41070665884233
6.95805780438960 6.84025679087452 8.575804605420137E-002
5.93956240912560 6.05561422050106 2.61927797349481
7.59959732242081 0.872388404484752 4.27794148417701
0.827793840211637 7.70847202821432 3.96851521899622
7.67672287447279 7.84989375884240 2.81167497264491
5.06920664087333 5.08870671052523 0.116786607190993
7.51960457837419 0.772848684290078 6.73384084532680
9.59783205705297 7.82208421693941 6.60815004643362
7.01740908410076 7.19786160603274 5.34056871279495
5.95246536440369 6.01780423556937 7.88834872061257
7.60557474206219 1.04659582054112 9.30237260909866
9.74917481987609 7.95624895951449 9.55593362660555
7.56712317777087 7.87533872526240 8.13574111830468
7.38453231709579 8.10568172131580 0.332253268699091
1.35846395544949 4.51675617316824 8.17276342345480
7.69533756882091 1.11142405480639 1.85089454290449
1.28967493090903 8.69284939040858 8.05575487488825
5.01795650414894 4.45143863042236 2.58982930997174
4.76732618184975 4.99184661657108 8.08569908838710
7.10262233708502 8.66129093534520 2.62912042654500
6.65894352236040 9.04412022791453 8.04274769176659
==================================================
Total energy (eV)
--------------------------------------------------
-741.708175868127
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.547485442054214 -5.520173958251806E-002 0.353334956090438
-0.269041522882478 -0.528382386547065 -0.266923723196384
-0.647306075019905 -0.366624747164766 0.376746212143912
-0.693175161272462 0.387170501448905 -0.658911183680923
0.457442289383587 -1.25742329783361 -2.21033240789659
5.681325785898329E-002 -0.719460342294415 -0.759984608732107
0.199612248053275 -1.00789021275971 1.43988348043739
0.657701699903081 -0.283040736851230 0.963736244265135
0.656659025787971 1.92656247388526 1.43943519666816
-0.258285032623607 4.566773093478140E-002 0.954469071550013
0.329228722095968 -1.01814847918743 1.04072053436827
0.612441410008888 -1.50081358935071 -1.48076111289341
0.455067123473856 -0.638822541835351 -1.16434821550777
-1.00504600265406 0.671144774835387 0.214373197004288
-0.600263075476582 -0.599243687499082 0.743506562673803
0.691993761865619 0.223863960791631 0.228575434736845
-0.467456439036089 -0.669089945339878 1.75827998819621
0.626346594838639 -1.08356321901443 -3.002062827723423E-002
-0.396331986630048 -0.824780278035250 -1.57770254637210
6.214210052206615E-002 1.00149357582485 -0.216913933390381
-0.388935926411406 0.202567890667239 1.29513748420944
1.60057629098617 1.46884011481064 -2.12472889479871
-1.22802300828108 -0.478229727410724 -0.156268587935523
0.955896330983712 0.178304021472294 -0.309287895176444
-0.142374810508112 2.146274952933442E-002 -0.520574292274651
-0.379867014292443 -0.620135482872783 2.93740704382894
0.622291896160803 -0.923197997097805 -0.234585989320661
-0.670960084818685 1.71861470346550 9.401925294660042E-002
-2.915055248313080E-002 1.06885590257059 1.12829593118863
2.57369146377257 2.11102745388479 1.43766767753617
-1.68750787000974 -4.479234636465407E-002 0.766017564964899
1.73125318533987 0.945759178510266 -1.23417085681572
0.225321105679463 0.226630736049679 -0.218168934408057
0.720654924040925 0.933440259205773 -2.23903289422066
-1.96094551029506 0.370656394869661 1.66655014414409
-0.844721285061011 -0.135117429473752 -0.437932943448028
0.551635442995049 0.208316789833458 -0.224291425998719
0.116453510036712 0.485841195608099 0.631827166279309
0.542219209424845 0.521627632516827 -0.135060296996347
-0.338528390485725 -0.558505469443168 1.21394497679529
1.03732392925379 1.15098791220344 0.684693862204951
0.775455637236344 -1.48427802605850 0.391803377653744
-0.777349337931978 1.84673551110555 0.578708551787181
-0.190215595623937 -1.48154653385004 0.846519748087612
9.767374410580072E-002 2.43322232214335 -1.08893841649988
-1.37807443232790 0.472702030081746 -0.433475495323267
-0.126891173948333 -0.908852853911650 -0.846625424370940
0.276378497703049 0.990948959009979 -0.207897278637919
0.634241594840885 0.271849863740433 -0.227239921947720
-0.314452675895944 1.00123723358087 -0.745990849857048
0.253946772965142 -0.430664028000939 0.150110928698371
0.595156340735846 0.275919761274020 0.565431346229744
-0.388080139088398 -3.959423967415861E-002 -0.643370437292630
1.29341513826244 -0.586728384149432 1.04290960382865
-1.87978207334698 1.47989407762156 0.819213905642918
0.268936415654394 -0.260786818106150 0.498469438846897
0.171793801169406 -0.490475953318707 0.417758175591059
6.175913796104630E-002 1.71955009023191 -1.48289019550475
1.10944207253361 -1.03291428850446 -0.274167162723123
0.166378826366839 1.06941971043483 1.05740024313241
-1.12880977631923 0.135632439028025 0.461623726929013
-1.06947085364383 -0.797087771106648 0.209143033408913
-0.345374653176453 -1.14749390095135 -0.278693829467489
0.131784294490406 0.243561925921668 -0.316398004855126
-1.26892155734817 -0.440499335516469 0.882813016760412
1.47155917005023 0.927890576852210 -1.30981205545919
0.249161410981929 -0.490398225910233 -0.592948066326667
0.311563101967481 0.253798853482142 0.345076958604258
4.599108445874055E-002 0.526669020643209 0.176766273389797
0.586889478437922 0.255120543709755 0.883604448291686
-0.597223977760782 0.615325900636692 0.507319303136987
-0.527433003758930 -0.872442120740896 0.902972453561239
0.456046316067303 -1.262757024155879E-002 -0.337642264854756
0.939150637146579 -0.760198841617987 -0.157267530737448
-0.657709936805989 2.847537272224481E-002 -0.119318661895267
-0.470304389050462 -2.21771609340889 2.065942824630916E-002
0.236748435485180 0.148406919328134 8.542034750097433E-003
-0.308923033689307 -0.850642682565201 -1.35542984567170
-0.124900491932809 0.370622211107684 -0.242249377225790
0.205323904519606 0.699663029275800 1.37057369597211
-2.48015550105762 -1.37379541524988 -1.28155319675058
6.844313293631142E-003 -1.54944365532229 -0.640533398837931
-0.438903736601709 0.910736646216555 -0.631994966615310
0.497552367638037 1.26159128088810 -2.75371677262141
5.625035333880053E-002 -0.640406122930833 -0.117478402021701
-1.00689374719389 0.894189208285308 -1.46353729695689
0.962445648827856 -0.259380734781441 1.96385546341996
1.05548511323907 4.257655335136577E-002 -2.244683865393720E-002
0.295876585746324 0.670599044681009 -0.672840693763136
-0.558729265466635 0.678881026794955 -0.726253193150191
1.02063669758808 -0.645950953807238 -2.29959834763742
8.705946069563834E-002 -1.16747468406488 -0.529894095771549
0.464812076204129 0.365046967765142 0.376114084898791
0.132404288595294 -1.18073059046566 -0.703487396916324
-1.01582884216164 -0.496512492696863 0.528320845655239
-1.25852474580120 -0.912903676866064 1.65107454575290
-0.610862227393767 0.622972094683031 0.576623868349593
0.305376647325680 -0.415597775359741 -0.327495208360073
1.00499632596341 0.405427480606720 1.24143315402711
0.724757764657842 -0.641953742769246 -0.534451543382663
0.137370465501384 0.560571919931728 0.174015590080037
-0.437221883267867 -0.837846812189219 -0.389963778182113
-1.02074775246623 -5.593528464507091E-002 4.287738078285612E-002
0.356868782450491 -0.255132467461153 -0.100392957366365
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.5514509744021 -6.73443685669631 -12.5221825020906
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-17.1255826666632 20.8012130772696 22.6219369332002
**************************************************
Configuration num. 476
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163165623763266
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01053566671480 0.442511412508372 -1.592361431897352E-002
0.823540519961301 8.94981133182485 -4.963199339717528E-002
6.309952928867245E-002 6.838980076445837E-002 10.6771783201773
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86403396469432 4.00804593836802 2.931971398598434E-002
1.55498075766469 1.77025638954694 1.40403751537760
3.78693869490913 3.79938978846136 2.75295986150377
1.56181339374439 1.72306692629490 4.11424991467129
3.95986086785336 3.96099981504580 5.29780090875983
1.64713331340930 1.94276467671968 6.78187344992388
3.82944005349034 3.89195044702695 8.04454975582378
1.52937595942633 1.98317898524887 9.41406569082200
4.39309936375792 8.63383395686196 -3.084247636730096E-002
1.93518299516767 6.13544868886320 1.37296634530393
4.09843969817335 8.14509746757466 2.60613189553377
1.93668873682473 6.19635767298211 3.96547436602849
4.76147322617230 8.89677960374455 5.25694688109788
1.90162602423647 6.20744987903224 6.55733566594439
4.00961662035251 8.29235199885205 7.92083608626961
1.97763942812796 6.21695682130424 9.46234230576484
8.65462167920247 4.66095546342676 2.837911774996172E-002
5.59931298144341 1.68149237606902 1.13915512516425
8.17729304302821 3.97847159871871 2.66313307559695
6.08684360410496 2.13163242936544 4.05295928771232
8.73150300231950 4.56829665821002 5.31938174951655
6.13707925167357 2.00187565073432 6.60965593208085
8.11370247494940 4.17115350896685 7.96457641429268
6.22849245200246 2.15792399050154 9.31933464932122
9.26246485845976 9.09954931740308 7.945299121583145E-002
6.01048638229679 5.95049663567446 1.02650869522193
9.24228614619757 9.04504746084633 2.78048218467668
6.79257962140979 6.80074486728502 3.69813768509078
9.35838843215880 9.15966901432717 5.42763836683782
6.09294589139607 6.20066314621261 6.25258261070559
8.95573811378445 8.85994818773156 8.00655379627987
6.72148846374326 6.85710458592694 9.03192594501448
0.771210874528361 0.919006300167387 5.49771620198585
2.95326223922466 4.66364858524311 1.36252224185838
4.41730692963225 2.91758453151340 1.33350526465319
2.27389586977615 2.54968580942423 7.526312797407432E-002
0.715526369847727 0.991142931156945 2.77371117656802
3.11318402653072 4.86057857256390 4.11330736855643
4.51788938761855 2.89129426552542 4.07709639417299
2.37843303320255 2.53682116063893 2.79108031342108
0.602363811157144 1.00533478971530 7.221133206640656E-002
3.11329094263823 4.88732092107342 6.68738264209498
4.51108336360407 3.01780007636116 6.59835178585533
2.25597293199464 2.65189241834160 5.41230515595470
0.832239151698763 1.40756358977632 8.09702933589135
2.99548487497342 4.80700334948690 9.44140487352607
4.71798002115826 2.97457211319374 9.41365087292968
2.48045436131644 2.85813599017124 8.09478229105841
0.869801435630304 5.40438034768594 5.31067092145745
2.65039475137153 0.374385100077427 1.34140005676144
4.95505804705160 7.55447440159464 1.14461201632892
2.79992909115130 6.84094793610194 6.854320146553550E-002
1.06626427719512 5.54321591462540 2.65144350280321
2.77866030763587 0.435998524834849 4.10627432550801
5.22742164459649 8.03444733597071 3.85194069116504
2.90375415959820 6.99519657755558 2.65092331339717
0.868091871495194 5.37848174118065 0.110390525971891
2.90837694826709 0.620220992019235 6.68782505360687
4.99424773343255 7.69723977082059 6.46503420737930
2.75327774759110 6.91022624956334 5.31538446192797
1.08020231025889 5.43433814609797 7.97085891627690
2.66758079577947 0.365348827182318 9.35657210662343
5.12616671355483 7.79073141486105 9.20039361169151
2.87847034197411 7.00432493897195 8.06265693873716
5.27463239811144 0.951185513652635 5.46551961353960
7.39079947643884 4.83690516240291 1.11007113012818
9.28119267504381 3.61588129912182 1.35499974147292
6.69213658000154 2.55374953612463 0.143609306466540
5.50205005289860 1.08630883804219 2.64171717631186
7.75860443431507 5.26414497811568 3.88923357706325
9.28827589469354 3.58094191207377 4.06307157944714
6.95342686582802 2.89828667995794 2.84993141299752
4.66099769318157 0.847124003438401 2.025246422710622E-002
7.64879061130218 5.12920154229175 6.58030135091362
9.27248888090645 3.65560058597853 6.74939853121264
6.74402010252199 2.86534371569436 5.40152696919881
5.52567223013962 1.11849954356588 8.07059624418473
7.72325780683556 5.33261692547538 9.16130218091386
9.18502809956975 3.70778182166492 9.32934827252861
6.85712546187326 3.06851959914949 7.99769636383929
5.31768679551797 5.02477779418649 5.35007810265704
7.64820400957743 9.08052250814087 0.628026965418628
0.828245420496633 7.79235996689396 1.40598342771533
6.94355559086767 6.93541104505867 -2.389393027651830E-002
5.84399279515241 6.07350142625968 2.62414141450255
7.52068900393928 0.888698888255850 4.28476113094334
0.905600004504609 7.71249344923785 4.07412181704221
7.69089605415533 7.96929075041655 2.87007019439289
5.01265419132539 5.17392919526914 4.495478928179571E-002
7.51061172669574 0.853074620535559 6.72003841487903
9.62113883540457 7.83987678899834 6.35604395693195
6.97427765405596 7.13395446532720 5.32074634255397
5.90193646588367 6.06420512776118 7.86626409209902
7.66891702601071 1.01686918482759 9.28155858723181
9.62272164394989 7.84566265977742 9.67985353964020
7.57615099495038 7.91054805839605 8.24992052895527
7.35651784346638 8.16939301782755 0.389940492731796
1.43688805007726 4.54951157616643 8.01662632437505
7.70350420500602 1.06518270038157 2.02790747774767
1.30836509718374 8.48336982462600 7.88510922672397
4.91162787300911 4.64117903566531 2.66782737081615
4.80681300039389 4.85671772460942 8.18658557113400
7.03812547644482 8.90858176893478 2.70747312086213
6.77018279441278 9.09307351920656 8.11626747254818
==================================================
Total energy (eV)
--------------------------------------------------
-741.506517459984
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.360060691959616 -1.17544390187755 0.490537500830286
-0.421885058428927 1.701018236041007E-002 0.913977314958996
-1.72923966777734 0.272151624204795 -1.47791870419225
0.149572348063748 0.585931602786253 0.102639916071921
-0.167668031639112 2.82549264459912 3.04805632966796
-0.370922115591844 -0.499875606182463 0.414046491865256
0.184477465655022 6.419988119399278E-002 -1.43328781686326
0.477729979495008 -0.699717263089255 5.017701811641252E-002
-0.902410506849187 -0.531084010024502 -2.32324178660460
0.249530611078653 1.854434154352441E-002 -0.645078830587811
-0.634727563413698 1.45333960569424 -0.603763856959835
-0.229560708008065 0.126593092062141 2.12928921306893
-1.00467610669252 0.745875844263609 0.987455838212437
0.864765427063414 -0.220331090027790 -0.486227493007043
8.514989113888901E-003 -4.410132968021772E-002 0.185277801726058
-0.407629815407295 1.59645753460463 -0.109980182875707
0.908209937168664 -3.422284139547439E-002 -1.88364210319685
0.312931467350090 -8.394278012650601E-002 -1.90005618027565
-0.376768236579110 0.623421103208237 1.00240212500501
1.22690521817484 -2.20771180082154 -0.596375643019045
0.271853941829731 2.17259310209139 0.436424447819474
-2.04807009354200 -0.882039894786322 1.55540071787344
0.559438860776833 0.954813942829976 -0.610656781156678
0.174165963779973 -1.09577744645842 -5.931639710288072E-002
-0.421476569966262 0.122053729127208 -2.51498940143502
0.191148468635331 1.33684575756541 -1.21006127741560
-1.21544554621054 0.627115913987422 0.805863850852746
1.37821041460016 0.749505752737627 0.991017518546198
-0.317088399273706 0.349083304930868 -1.58044160080664
-1.85665057112794 -2.84638558498221 1.67352168417215
-0.191530957698516 -0.678637811561084 1.29522298806834
-1.92467109384881 -2.40905503802815 0.437609029409330
-0.667623680121476 0.270938762913306 6.900651315573134E-002
-0.165302104174278 0.202385382072336 0.412677616591807
0.622858812092836 -0.318813046478637 -0.388927195865516
0.750372361558112 0.663011098341786 -0.864474621910825
8.605444312256874E-002 -0.185700529573783 0.574598810138319
-0.277992608133574 -2.16370670067324 -1.80753635694869
6.475444398035909E-002 3.639248779537550E-002 -0.257407500710934
0.554009212313031 0.912476640839170 -0.738331993222120
-1.09619284990582 -0.687107177127203 0.687953178917424
-0.824771513867202 -1.01509767861847 -0.595341783691214
1.22092624281391 -1.13920035536365 1.77774282277427
1.48451762615790 0.773824480140483 -1.13251692026855
-1.00405789192371 -1.53182824510436 -1.00451420745717
-0.193064278356734 -0.943709971210883 0.183303174998360
-1.64630404761760 1.65172052954543 0.368896179640528
9.929743516803131E-002 -0.273736105783888 0.255362545912054
0.439773627089315 -1.59268881990673 -0.570821876833241
0.624108201443473 -1.41035855534871 1.75556595503025
-0.631584543429057 0.760985599136317 1.52960040648368
-0.836866456284622 6.199742108510171E-002 -0.232755666447746
-9.553224280284221E-002 0.446930368503406 1.02129461292157
-0.393844758894510 2.463322977680339E-002 -0.556432660432502
1.67575577411095 -2.39706127826464 -0.739208130634413
0.539005069659382 9.355620770992890E-002 0.569832046765017
-0.372664958554897 -1.14530094354944 3.944106056381049E-003
0.293981449050865 -1.35042253838525 1.65629605522429
-0.828075788058706 0.435752757554592 0.468989749260305
0.235089827086913 7.614391412554516E-003 -0.575255346917620
-0.238197240978552 2.25036543742590 1.01789185209063
-0.335735542508149 0.232083018901315 -0.237533111696240
0.186475651550388 0.377826423376980 0.192584596467021
-0.804356617687738 0.516284293098180 -0.782346274314131
8.658915328035411E-003 0.139329520134289 -1.10146173601372
0.520556959796216 0.415367121064593 1.50867375716193
-0.873097728418952 -0.165582734598280 0.895464893816875
-1.12365399919076 -0.443768523568530 0.537387660983203
-6.995797644783996E-002 -0.798064996619541 1.84230000215289
0.441034882310522 -0.382633597645220 -0.814531373967555
-0.979613831961515 -1.02597093208220 -0.980080176435384
0.531483117259400 1.75664963663235 -0.565709783312120
2.31073793362007 1.30968419748485 0.486190669863566
-6.377853835216396E-002 -3.515909502122577E-002 -0.944075432703182
-6.373718191779555E-002 -4.053608377049232E-002 -0.978949799606356
0.734283725601263 1.09658546610881 -0.697436375208951
-0.169643290962275 -3.448663286107464E-002 -0.185638938918120
0.354450507265102 0.129411248477647 1.29365255360111
0.232248185380258 -9.399353720572308E-002 1.81506178880750
7.162978020503541E-002 -0.132640399279887 -0.150572248214587
0.367269585631473 2.04549680448223 0.451270971660038
0.848759017737584 1.26060463784370 -0.348013860840179
1.10239613042464 -0.882440191767954 0.826141673122510
-0.622549080506860 -1.14915618951334 0.609087052848000
0.945145441933997 0.220823073129363 -8.835331624744047E-003
0.809672376321885 -0.425879418710636 -0.602711188329964
1.282888478085788E-002 0.665778080862913 -1.36687382626714
-1.18284630790060 -0.433951482525811 -0.159475268700863
1.34824527113836 0.131975028734981 0.225520570924672
0.430163188097304 -0.179366616108536 0.265693052852727
-1.19279527407534 9.889358341094495E-002 2.09752610000960
1.21690102523686 0.649689254184062 -2.17020781459656
0.663441206907927 0.434418052813571 -0.686498567924001
4.541586317098802E-002 0.383552386194041 0.211263791093495
0.302322789108711 1.63566030273783 -1.08341119840383
0.997958671678545 1.57690310697901 -1.81233152089748
-1.12341182326329 -0.926336401629514 -0.155279705005598
0.525078801487785 -1.57176229864690 -0.166550537576242
0.710777127541930 0.277929822340797 0.189193819674896
0.948076362266217 0.399891567540339 0.522312063995613
-2.777608093741549E-002 -0.345994882609961 0.173109310263585
0.691588251361353 1.918863928703049E-002 3.912127516252090E-002
1.255948682407493E-002 -0.920630050397034 0.104126153135726
-0.541730819063168 0.540666953073492 -0.288211634681785
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.22344286935592 1.87697878224957 6.51741360316050
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.63769830003094 -2.28929150360611 2.32629906513224
**************************************************
Configuration num. 477
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163165623763266
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00621907666102 0.430504305191239 -3.090205351945483E-002
0.824352079667943 8.95839837946242 -4.565721760601282E-002
6.307343422359114E-002 6.836151788625183E-002 10.6727627299775
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90054167533701 3.94113914477227 4.084051582606860E-002
1.56207452332799 1.81604429093187 1.40703264623386
3.68346262861649 3.68782042676212 2.66982020473247
1.59084896737039 1.77675675663731 4.14850439079005
3.90772876763051 4.05908684142903 5.38356786850405
1.67259118925662 1.83764556211837 6.73813234244925
3.84246376182207 3.85741200520166 8.04840893273948
1.49763364236710 1.95759352782528 9.34780882913658
4.36468976470853 8.70513285427124 -2.229109748861965E-002
1.94092638983618 6.12483838836385 1.34546925559933
4.10312894237887 8.21051131482704 2.65640738782414
1.93230598628594 6.16693855232481 4.03271709766919
4.80451208019617 8.87665608462459 5.29327329046006
1.95022843542201 6.24424160000398 6.55175397682620
3.95115211628744 8.18778846581759 7.91088650381538
1.96966621484240 6.24454722925649 9.45643427171947
8.64804997597312 4.61771127454124 2.984331107189447E-003
5.69343883725499 1.62122836398972 1.13305899537616
8.18385038640393 3.95397789784979 2.76110799807102
6.18293131868433 2.08518700801800 3.99535670642077
8.72956692748579 4.64635109436201 5.28728339381004
5.97779740703644 2.04719050204832 6.55687741691856
8.18388556457600 4.19752135839014 7.94189860883005
6.28862129237618 2.16972569112927 9.31967938527071
9.25780813499289 9.14171492294583 1.135142232815685E-002
6.03011633877966 6.03747193660460 1.03103414070109
9.24955188056085 9.00870187101618 2.82562762287265
6.84486897225066 6.85606108422999 3.70930352217024
9.29294368157794 9.17581357941307 5.42275368968420
6.11454204991844 6.07415690922273 6.25765702047023
8.98230731844479 8.77208775360370 8.12176182925559
6.70469876078708 6.78302842957224 9.02196731612766
0.771785564374313 0.917744417437932 5.53530170725240
3.00845081842420 4.69428856649113 1.34160236057266
4.40020971561862 2.80332741888928 1.32251407048350
2.24404655919928 2.64402033212832 1.627898553344050E-003
0.772960939335438 0.944097652816514 2.80262574163580
2.98453907663106 4.67763513678318 3.98004760366386
4.56430881449301 2.97212070531151 4.03476240376516
2.38108086844782 2.57496179550451 2.78682386425080
0.508350483805010 1.02380948249018 0.237470426788751
3.03516480573273 4.76478052386719 6.67553239528634
4.64936996014425 3.02207565565793 6.73980651491989
2.29479096918819 2.71985710043049 5.37452260344447
0.788738436792128 1.33419039930288 7.99813448506668
2.98264919702710 4.75750739227338 9.42570138385008
4.61288443479800 2.97977352263683 9.50440516222256
2.52231264322849 2.82007825352182 8.07765834751748
0.913502205606764 5.33349510179076 5.31588023223470
2.69907404020940 0.417488243503424 1.46510430720109
4.97904498655399 7.74164958726005 1.26699265480523
2.69816467996545 6.91725651595176 5.505251933757856E-002
1.08222731893297 5.53376949945404 2.66804858865783
2.80977588245474 0.386711951016828 4.15320752185879
5.29875375804084 7.93663743764867 3.85671459817415
2.93440849923171 7.03632586792129 2.77913700973671
0.864853663496674 5.25941221923125 2.262294421264783E-002
2.88734122236933 0.529640284461366 6.79163149654498
4.93071323959556 7.69346442484484 6.45545687546516
2.82030121463035 6.85301567187592 5.31226888069332
1.08181101051640 5.45603557397836 7.95467436410183
2.62621022431076 0.406668540841397 9.39338620186532
5.05218660300699 7.80922580146697 9.21419551376334
2.82146877640058 6.96746467746890 7.99081875393390
5.26147364072436 0.970640561499456 5.41180912884080
7.38099718649907 4.92926615296741 1.21782263575431
9.17296565390320 3.59051383789065 1.43890664424467
6.69317213540459 2.55666694269462 0.171610830402562
5.45367049801280 1.17036980002497 2.73242435379720
7.84634832179969 5.17882681973258 3.86846837407620
9.26968937747183 3.49378370215726 4.00730876928921
6.98187235970509 2.92792207621695 2.86744089635471
4.73201540281300 0.904188496047960 -3.837425771717319E-003
7.60143593186698 5.12584031050164 6.47685969744149
9.16855192079887 3.60989005839699 6.64074324739993
6.75830492666687 2.94876567933044 5.35341195398425
5.50377328395487 1.16455035624001 8.06743043792032
7.73237262544248 5.32210992370580 9.14072991801390
9.14942224256141 3.62653049360036 9.40035285397257
6.83837239626650 3.18566678466882 8.03998418112606
5.22609939684554 5.05683483198253 5.37939075604524
7.64425509519746 9.19517915810851 0.614056899431424
0.722422330662282 7.73241718830089 1.45497428471454
6.90897645415149 6.94458952673645 1.151735419345232E-002
5.88884042716243 6.09100807877033 2.63286045200564
7.53811582236272 0.791033131965088 4.30369348912147
0.969453076414175 7.64335703336587 4.03389931836822
7.61231308258227 7.95531793432019 2.76830380275213
5.07001848691335 5.20574211136072 4.234931182152096E-002
7.46461032383694 0.880347988410404 6.82844140558091
9.60365378219303 7.84999080461042 6.50024338791806
7.13035736280299 7.09049012714468 5.27412257996984
5.87445737892707 6.15326698384325 7.79974270427184
7.76266260637958 1.04917635805208 9.36160914205408
9.62574456333686 7.87853912939342 9.66976889140895
7.58268340960587 7.87401811774017 8.20380246118465
7.28377543613156 8.14917626490255 0.548312688006248
1.50015073546581 4.54683114528968 7.81880967144220
7.69733005555689 1.06019788826896 2.14708556576271
1.38202338715466 8.57941755631729 8.15030297947216
4.80051695734508 4.57341410384634 2.75011411522500
4.86608567731870 4.82677509613902 8.13759926212769
6.98131063847789 8.81622044298982 2.74170175919878
6.79704095286016 9.16421625306976 8.07699758654915
==================================================
Total energy (eV)
--------------------------------------------------
-741.373427605449
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.101134995931088 0.532194177287726 0.280250000387035
-0.996482644705098 -0.356075845628915 1.07797983439860
1.98264384272856 1.98290336131286 1.14461070972447
-0.741292938441499 -0.538422872330780 -1.83978706229495
0.269669596223101 -1.02207587807981 -2.79961501648471
0.120579960829525 0.988730087984214 0.266876323117346
0.990367319098576 1.00086910291830 1.58641427805723
1.05254658565942 -0.274298512917627 0.716662517749168
0.989089723799212 0.901907348950329 -0.648020677188005
-0.513597074438096 -0.268558597456280 2.16536415885737
-0.828009683263018 0.602453196867354 0.676459207831771
0.892793401262664 -1.12117575670736 -1.85547882294370
-1.06267429255253 0.127550498081961 -0.904254862067215
-0.909866538623639 -0.602755020437584 0.470265497174032
1.56756415422420 1.78296304023030 0.441502296688738
-0.583782589329531 -1.37124319267694 -0.267075569373124
-1.36784717769804 -0.433356481206225 1.81477487965227
-0.571201848617443 0.119472063921410 0.291523714658466
0.160647751313568 1.11386686444726 -1.69344059613171
-1.71520140438407 0.671371891558239 0.695186647003395
-0.245993161696111 -1.40905251679308 -0.805054788103211
2.41842195966675 -0.663429362265438 1.12234489727502
-0.916422194874564 -0.581677949315779 -0.953970992197174
-1.05624337349096 -2.392791462068777E-003 -3.364034931431567E-002
-0.610683618118461 -0.664880174746517 1.68470061798727
-0.808779568695613 -1.42389331472590 1.35871757436881
-0.311699543704080 0.806588725385869 -1.49838779294710
-1.34323872626437 -1.25362196614007 -0.933786078506739
1.19944996939072 -0.887205179009228 3.09591557677806
0.890000606145147 0.825413151318492 -1.89732360606785
0.675008499153027 0.817009780073787 -1.12112073538618
-0.696190659174799 -4.393761205615981E-002 0.927448325382211
-0.403026460284548 -5.530672806365312E-002 -0.944782586644139
-0.976473337808443 0.125255539693774 -0.513703328883279
8.694286265828124E-002 1.22226550604737 -0.433831537677777
-0.681153767039739 -1.49124114866735 0.879286561057642
5.780027240439654E-002 0.163713229529122 1.26887974639324
-0.260251145217697 0.838440024411779 1.97266321113835
5.761482538195833E-002 -0.885170634785717 2.29574583895872
-0.505583015261554 -0.472384157128793 -1.08875185361849
0.883905077441714 -8.461025626355388E-002 -1.14647914945865
-0.429585981099633 0.298453746631936 -0.110350720271059
-1.94079766853856 0.299032661489457 -1.05263406340635
0.738939085691004 -1.44918452108232 1.40052258713341
4.122199816558635E-002 1.12449005682639 1.09723001942470
-7.041286990670663E-002 0.971956429050861 1.916154723891595E-002
0.734816117674884 0.953151125472907 -1.63639892288420
-1.84069910307678 -1.48235597470749 -0.485890520459482
1.23615777246934 1.04311091089713 0.138761398084518
-0.252374543056709 6.384604013148723E-002 -0.660712757514353
0.187978267295187 -1.26223195487327 -0.921898405497686
0.519040094154340 -0.145284494157717 3.884022103662296E-002
0.143427079882694 0.619449237807921 1.926669215077605E-002
-0.116220548344780 0.639355262954995 -0.168769088641350
0.346554658905692 -1.687514412572701E-002 1.08191641237184
0.380651513550452 -0.374499250079169 -1.35780293106972
0.973206352056818 1.35487717238368 0.593593170437218
0.133201456690167 0.166998516995842 4.196066907484514E-002
0.477012217413705 -0.677812655230544 0.291233867913326
-0.359391244601865 -0.219603954412974 0.194046046146445
0.228670135106791 -0.478622377616694 0.328771986498525
-0.954145462212739 -0.144178528125374 -0.297004050409687
0.344227126338129 -0.204112522865699 0.159006981186204
-0.172045641717342 0.322989324999106 0.135837542331131
2.071653727515644E-002 -0.110661990702755 -4.516270542473741E-002
2.10508739009311 -0.308180483349243 -0.999142770058293
1.07960972515979 -0.361225341657236 -0.991087290927467
-0.418923255647417 0.665531035840627 -0.267122572092979
0.649807325636806 -2.09541357791215 -0.477033422141711
-0.803528513680792 2.02557773915165 0.323925906770672
0.135517460231450 -0.381476370131525 1.49385264718009
-6.515038774004660E-002 0.347402824189241 -1.04176050078623
-0.129188924180751 -1.44037167987105 -0.409319384371173
-5.637448050325678E-002 0.165737811948365 1.15812990560062
1.08027836163482 0.402827422470074 0.502193838026496
-0.516768091192510 -1.87878627456032 0.451488179006935
0.490823528521329 -0.696301942062581 0.644606524351072
0.229072860131343 0.687134003119106 1.07131279187506
2.297762387010917E-002 -0.266301052876331 -0.817406586420771
0.334497835000154 -0.913654537828302 0.413140319174577
0.542604326213289 1.93136678074155 0.218394290192675
-0.213726251560457 -2.46292072975558 6.294110366390376E-002
1.21228325704565 -0.126155599842166 -1.18933081760805
0.591464685903179 1.07607742542817 -1.61242297285089
0.772978161502755 -0.154214761824927 0.553375508002150
-0.636691997581148 0.537214609952201 -1.16202353142715
-1.67212599629782 1.63541910386462 1.49855326294760
0.628344619187224 0.427774766423974 0.289689178674297
3.532133361987806E-002 -0.395689401573359 -4.136533174325020E-002
1.46003244804715 -0.904103796921038 -1.62183825441714
-0.160937992314314 0.791839936470391 -0.561490583530605
-1.29574390312162 -0.329795810473240 1.03960756979808
0.485876989190467 -0.355084552621362 1.50249774048340
-0.881046910117483 -0.118823510024474 -1.84388744637083
-0.314565549318161 -7.529157528823779E-002 -0.753353826752239
-0.310006677783018 0.571571226611866 5.648016301890302E-002
0.239103683376546 1.62163028022169 -0.318963264447969
-0.279894825572838 0.366661600760393 0.591278560067693
0.543998639798432 8.497209426322058E-002 0.112165324879693
-0.336017479101353 -0.377820413660610 -0.311976000898061
0.175038184697821 0.193477754924352 -0.872055991669679
-0.289696167967967 -0.419876367889905 0.100929273304037
2.829214198762944E-002 -0.250905375606029 -0.138998466230836
-0.931907402953926 0.767473472011001 -0.291026487726914
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.8562774369178 -4.42804789404247 10.2022287018092
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.36380418357765 -0.621171156473253 5.45599007728997
**************************************************
Configuration num. 478
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156904307787379
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00084224051976 0.378240063254563 4.439918091788390E-003
0.822997506612455 8.94039687711266 1.118562926918940E-002
6.323700622661498E-002 6.853880378400748E-002 10.7004410259045
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89803132039054 3.95621589834893 0.181611476361504
1.58647689506129 1.77927709325392 1.49818818223062
3.64634247168500 3.83295920524559 2.89283282147331
1.62167303181126 1.79462907855301 4.18631148942621
4.13523380364510 3.99227761474564 5.53244143519524
1.58420686797724 1.80938066629948 6.87250932799534
3.85194604186048 3.89396421502594 8.17068356218253
1.51272221159056 1.97534975330332 9.47120360516601
4.41926284439052 8.66190364284034 7.029508233934779E-002
1.94910654755794 6.20914690788127 1.57314252490219
4.10553726494518 8.19542783475412 2.89836840420009
1.81449974081139 6.16869127165105 4.16811049371942
4.65879242846305 8.86702266292466 5.47737079882986
1.99075823455534 6.02567872194988 6.71392390013552
3.93313866849310 8.14247288266108 8.05696996542173
1.86792844020845 6.17177892224527 9.61987895559995
8.71175717133126 4.47304220571809 0.140764667809469
5.60699459840742 1.61833911709580 1.28859518635448
8.17998266015721 3.94987135627464 2.84189120740535
6.15295645767814 1.96037429045993 4.05000759484721
8.69354461370056 4.49944770979890 5.45450516507172
6.03768284993076 1.98866464223425 6.68998238759281
8.12175936657025 4.12399354873038 8.05822142813485
6.20801828227119 1.95461559616250 9.40061863622819
9.23250943583612 8.96476753489906 0.186636814032566
6.03392548627596 5.98013366046393 1.26700212824458
9.30989705039061 8.99764142111585 2.88379365260262
6.87067773160770 6.65779162317838 3.87359810758075
9.28728515772012 9.06470616185241 5.46920486719036
6.13619402263459 6.17207709043203 6.50451061641777
8.91644085051861 8.67538424787199 8.13410271096330
6.81450819369500 6.65985443810627 9.28608958579241
0.570815075286621 0.930379576918648 5.65022157962329
2.93138112052807 4.69545880648267 1.51233856363122
4.37813326935822 2.80173049930980 1.45751105892648
2.41497382504476 2.41804233121642 0.164956852731528
0.836532739807359 0.984747669104064 2.92094586381736
2.92134114510035 4.60253313812155 4.24675779714997
4.58290216577910 2.86034678121049 4.29659016183583
2.39777542434691 2.53220358569762 2.86795371435746
0.520276218037203 0.963643207247755 0.263770789381339
3.08830994301763 4.69399807488421 6.75118271986169
4.64483755607090 2.97648184467085 6.86345710609081
2.30110533427050 2.54307255456470 5.57768819240370
0.696671185776353 1.34573730537709 8.15304019153929
3.05052083696966 4.80499130026127 9.62215594329881
4.73671876773918 3.04635975902603 9.51739367393895
2.49559363541045 2.77221833853033 8.22061701589658
0.854757411175507 5.33789578493553 5.46903895912578
2.71965342581594 0.378339725630386 1.63484472342810
4.90242981457977 7.52092112972031 1.35640936293268
2.70602815132472 6.88605285025576 0.108483377276077
0.982580846833557 5.60128242173323 2.79377036959896
2.70445156984820 0.350140577681444 4.13430676924455
5.20288385264871 7.85040861092755 4.11529939207418
2.91912499651381 6.94492919860345 2.86872755165746
0.842026983901231 5.33564260512302 0.195439480614135
2.71807760639368 0.416286239556159 6.83919838609335
4.94668515428741 7.58467640438535 6.77870294493454
2.77511470447583 6.82468992573637 5.46233278011635
1.15596713904101 5.32340180146577 8.13793121287555
2.69067054567756 0.374800267690633 9.37445211621189
5.09922021619546 7.56505074307125 9.40496492729948
2.76623679847522 6.88038201171466 8.15963033981546
5.14993639199479 0.918303385150386 5.52722119577898
7.55573164540249 4.83420378604664 1.29666733589331
0.349652936158276 3.12191974872517 1.58293538918768
6.59651562342797 2.46163260041608 0.173129333826887
5.50332710891678 0.907984177687456 2.81401299125489
7.87593245421690 5.13257843193696 4.05594394465035
9.14023986409245 3.24963066391111 4.17214280924097
6.89867747808017 2.92765746941669 2.86917923188949
4.75106476380882 0.858202046786478 4.481508350035805E-002
7.59019435570054 5.01177795145520 6.63562436388318
9.28101354164559 3.61287758725667 6.82233756908958
6.79544555009794 2.81272377046439 5.50469407169067
5.39896446396271 1.06135354688694 8.09344251398719
7.90714795124339 5.23550553328830 9.38653795150876
9.31016276577718 3.61382449273201 9.61287186098987
6.90065256116912 2.91860598683910 8.07300741004110
5.36209797001259 5.12488455239532 5.45300477451386
7.64857939466861 9.01323093560379 0.744643569323377
0.923792472898825 7.77921849246669 1.56798022642101
6.88707468790671 6.82136232239294 0.169591665186542
5.90404356621329 5.90929648043713 2.84005370601241
7.52357906101027 0.815444223426593 4.27001157972239
0.903929478006959 7.71375743309200 4.13941100831873
7.67311279307063 7.79005753352498 2.90376926286053
5.23322820187941 5.01810907207021 0.282013098215740
7.45480656027557 0.704126452928528 6.74683047920296
9.47368392882264 7.66987308603822 6.55973320667698
7.04545349580765 7.09590888994039 5.40264037510033
6.04885185549177 5.86588034794535 8.10223552102561
7.63604464415461 0.896929991305638 9.34463485072595
9.58026427847037 7.84932293909744 9.75763400223189
7.50677573926632 7.75635482522333 8.28605118084441
7.19001739573166 8.13006751560266 0.464175181097614
1.38256644003172 4.42163961501708 8.16941857025084
7.88835502255649 0.955550228277971 1.93312415290699
1.33414376697461 8.22531471659853 8.22386996337753
4.85880113035798 4.44762513499030 2.92854558909895
4.85321005785653 4.85457870829752 8.25652713050290
7.02787709740311 8.59182612794802 2.94879030960145
6.57793928003003 8.97711138354368 8.12994721693861
==================================================
Total energy (eV)
--------------------------------------------------
-740.913620554460
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.974452876031473 -0.375985573660239 -0.194528202488930
-0.871085581571947 -1.05224952155895 1.19783649236467
-0.814247498367157 -1.83264119918478 -0.281187392452421
-1.46149942282369 -0.500303747676898 1.11914497568999
-0.913298356894738 0.337509322590958 -1.53567306230396
-1.11094365539711 -2.280919881404770E-002 -8.446105808814232E-002
0.306524298418862 -0.958734563044793 1.77649469257251
0.926376748854358 -1.63999708211067 0.641413023368836
-0.932374521541084 -2.22086640078994 -0.382099902634806
0.424647899016619 8.941159959051874E-002 -1.91789857053362
-1.38388464126130 -0.474602884594708 -2.30058425845959
1.72903941201950 -0.520712893930400 0.300245039859285
-0.297962160382265 -1.16886990788033 -0.214272401159900
-1.00550685612301 2.32016156621776 -0.391456169614523
0.358017353224333 -0.330658514906088 2.63607998345402
1.02811374502500 0.511917008356796 0.633714242157912
0.485216357262566 1.60192979569783 2.05554493562083
0.513068655975453 0.945102925912366 -1.35035226787993
0.599195848896652 -0.906466020888825 -1.62936887352559
-3.075860315846241E-002 1.28046408809758 1.65745588253351
0.814589023799110 -1.02282134931092 -0.773578699078827
0.869013857795906 -1.76165452951550 0.684293215318400
-0.514948504205398 -0.809341368072221 -0.504755386794711
-0.701964221736508 0.596005976802519 0.243347670793844
0.186939975827909 1.32637298970785 -0.744289999435577
-0.959564131954709 -0.536115646313027 -1.37460379629100
-0.478407317600608 1.65730727520995 -1.187828023136778E-002
0.191999932071951 0.365604368662446 0.154406876339083
-0.447552676691353 -1.56538946337771 3.46786864088690
0.146883586353932 -0.426963816572671 -0.527575114976277
0.856249641448652 0.405506829024565 -1.31700236895770
-1.95290731722827 -0.106716361570785 -1.66744942191937
2.52385223764956 0.751108727436632 -0.958855818127056
0.394846998273112 -0.188311877451894 -0.217045760940631
0.603749172083106 0.743096429973733 0.371862933240390
-1.32994904632555 0.343632395639560 -1.26463650789304
-2.25982339296193 -1.56266340692953 -0.682664945833981
0.666851154126741 0.541772953234128 1.725824383518894E-002
-0.131718082992248 0.303728995541134 -0.664134465530259
1.20414568788530 1.67289003620583 0.138842825689830
0.640857940487711 -2.452769945891751E-003 -1.03759825877105
-0.335284230647617 -3.631766801816887E-002 5.066213269175113E-002
-0.541866487650245 0.561145412369036 -0.837688553429502
0.581663190146905 -0.512874105792086 -1.43656685997989
0.313825348719275 5.898779979628781E-002 1.41583894146383
-0.351911854375704 -0.935965492976351 -9.111816412030674E-002
-0.999598819327910 0.282522363934151 -1.830604645377395E-002
-0.439861845964491 -0.234129944924054 -0.337248023687634
0.875080799137875 -0.837384587825075 -0.936045752142092
1.01628094176282 -0.899231720041118 -1.98942552304745
0.440855338403040 0.565715566240931 0.934529080810979
-0.346873109366760 -0.243636056787098 1.36823019612251
0.211660200859783 -0.239598186953343 0.934320820202054
1.01365232226647 0.443520707100905 2.45026516661888
0.295524195174512 -0.500880244003564 -0.156669465867723
0.520193701882687 0.188718878839693 0.292172461427834
0.405149742925738 -7.489883998474231E-003 0.271533082895033
1.20286367163072 -0.660439327703961 -0.250545852948776
0.602583617707868 0.624287969029669 -1.62753598276064
-0.793831062695881 -0.575310972104361 -0.188070855033254
-1.54652132845104 2.96624100786312 0.155358611796816
7.491589075460932E-002 -0.884959447143706 0.773161475346750
-1.12983176415536 2.23791387925267 8.858043346212964E-002
0.728525291171383 0.744781244851328 -0.555210591146427
0.652280446506189 -0.183527449514132 0.186005004374529
-8.520659416666873E-002 0.250099213863156 1.73589870686734
-0.759271936452771 0.178427632473617 -0.732922277715073
0.394762207456722 4.588153471716577E-002 1.38325778295698
-0.305769555449122 0.963013254468657 -0.521355766922345
-0.826853199878393 1.07329953109228 -0.670070148778505
2.357893310612567E-002 2.48242391354767 1.02684804439369
-0.475105082310201 -0.329323580491519 7.171794411549627E-002
0.597740533636048 -0.504284317297454 -3.348064523215938E-002
0.100731682263950 0.583355702763175 0.650910762078658
-0.150365879351359 5.142951924892970E-002 0.843349863198635
-0.488791681978067 -0.630639875172365 -1.69155614155891
0.604843090445460 -1.41648587046151 0.610935665889847
-0.955309247458402 4.440666650701789E-002 -0.292658347479916
-5.529650820867375E-002 -1.67953068430551 -1.69176588195078
0.736136805472349 0.930386109773013 0.896789177444104
-0.452694441099246 1.09871624551197 1.02742844860713
-0.404151066915137 -0.984185504445428 9.490722511059408E-003
0.291722962615259 -1.27653081833762 -0.890764045129137
1.43273514069055 1.20977036150571 -7.635818255458809E-002
0.594863623834552 0.140733437544812 0.577992533653024
-0.217078240994066 -0.325488204886506 -1.25436347701843
1.144447259151588E-002 -1.317392548311050E-002 0.851189571050093
-1.353025972329187E-002 -1.06851549220305 0.760297017958205
-1.38275283152095 -0.655896953204063 -7.357041438153754E-002
-0.723573899991721 8.234959285616776E-002 0.685109156544788
0.467152323540085 1.11776716037681 8.425304958533675E-002
-0.213002682901553 -0.525939171988678 1.78688110589088
0.656290654704072 0.307724999497353 -1.01011571293267
-0.533109623584314 6.045138891978491E-002 9.923465239529104E-003
-0.249678785054659 -1.67613438091812 1.05039861370610
-1.768444954364807E-002 0.442727105318740 0.385818741126581
0.187350373571240 0.517107673080814 0.325279906345142
0.930819794198284 -2.98671950361592 0.258800929256430
-6.366702685102030E-002 0.933808287508049 0.697688713012605
6.016299461611452E-002 1.51240128347654 -1.07220564489368
0.976234573853569 0.993422631765445 -0.380613985434963
-0.627266062627153 -6.862886264519653E-002 -0.281306933427864
-0.159280806988071 0.244036458037141 -0.543743396567807
-0.191520587892380 1.15832235262610 -7.171007382968504E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.5791181703371 -8.89432442549950 -10.7730838957669
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.80529483975922 -10.1701227131610 7.62304142205011
**************************************************
Configuration num. 479
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156904307787379
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99938667429314 0.370096173576139 2.955241120165450E-002
0.823058316317736 8.94088996725310 1.408443803837270E-002
6.335134932532277E-002 6.866273342068832E-002 10.7197892154765
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93857121892462 3.93627297817508 0.168465235192491
1.59609801297027 1.70196219360269 1.48984794457370
3.64947535808472 3.70343466557390 2.91627629901556
1.52820329054073 1.70462768083894 4.22319362396869
4.09968794051048 3.99586145073175 5.47280860596473
1.56872946844946 1.82201770005947 6.88161165990713
3.85818521364911 3.88353859577204 8.27290743905764
1.48831235484481 1.92824445383501 9.48288014001804
4.39357302849516 8.60770830232896 0.111239356850713
1.91119341535112 6.18537668922761 1.52936806118491
4.06745303095859 8.11964831415786 2.91900114319580
1.86830806698979 6.09494328387000 4.21553088976225
4.63404155646769 8.80832629257107 5.51204541068407
2.02817798038643 6.04199108826381 6.71912344390212
3.96737099184531 8.12606306624748 8.15734578080284
1.91024255921090 6.21892239098689 9.63262832332645
8.61751510421523 4.51853599574879 0.231653630094754
5.56238603008270 1.64969230852869 1.29805217993681
8.20426884757270 3.96823555322360 2.84292703249648
6.19442083045629 1.96091106888288 4.12650412699403
8.69656198954720 4.49301211434370 5.46211728774135
6.04469280880904 1.90301420303873 6.74852172691596
8.05251909659826 4.14538200057446 8.05464514499426
6.25642159627535 1.97164980207229 9.43959425679090
9.29913471322805 9.01059811275817 0.222131330908527
6.11235438592331 5.93742174204916 1.29970649376470
9.27517073402002 9.00400407938288 2.92906209741173
6.92335822564913 6.67196770733073 3.97332567547485
9.22273101295126 9.03711476274021 5.58472076157085
6.12534554010044 6.13160749953311 6.55886270690105
8.89271948606582 8.62363688137138 8.11197181907686
6.76138066763958 6.68529866475852 9.26989076236536
0.726188775321144 0.947627983030932 5.52478728838871
2.79257007464498 4.65955587097439 1.48251752409537
4.37772599693371 2.79002721365829 1.51818728928798
2.32946349314403 2.49178508661262 0.119973473772123
0.674490420736499 0.886372466179778 2.93217290038749
2.99358637621713 4.62301368413841 4.29882487417777
4.54963610507254 2.84287060461684 4.24303955404343
2.35138958533154 2.52706638239198 2.85375225492530
0.562208678031504 0.939486177624522 0.199766695702890
3.11992048811983 4.76019749122065 6.80966001665339
4.67075343326871 3.07212661099604 6.87080507660406
2.32361737804262 2.47677195057587 5.44965064671841
0.776353364833857 1.29087466879313 8.18721100768209
3.00360912978495 4.75767821867001 9.62557974801624
4.72045132213346 3.12773880354127 9.55701038892480
2.55645548885444 2.68809663633870 8.13815582431205
0.999521301360492 5.22132091259178 5.52792140346731
2.76456333014157 0.412835342803158 1.58580141815389
4.92804526821125 7.56179465610519 1.39125794150607
2.70117044064131 6.88818057062563 0.166581817894625
1.00827269834455 5.50503305594071 2.94144180286836
2.75939113612409 0.327747647675717 4.22442185290889
5.22926878723528 7.80934855867801 4.15414641690116
2.90869038956872 6.93633970251046 2.85264250266123
0.774970732580465 5.36816806801443 0.205902615361272
2.84634251673900 0.418998999319297 6.79173824344502
4.97386074210928 7.62609711459178 6.71577002640000
2.81090703499455 6.74766466412192 5.43174980409502
1.11528888024239 5.34645308760717 8.13385628370120
2.65027355728011 0.313312438751400 9.49452261654256
5.04446294022812 7.73594788679873 9.51839923530452
2.82720246361982 6.93279183815441 8.12965889450142
5.20263641600877 0.932092693072043 5.55137072847995
7.55886307039690 4.89007716538668 1.48784173559335
9.28685764114292 3.49965455613217 1.61059564737576
6.62170675423175 2.39735217926314 0.277588342425702
5.47947105463768 0.948215091189493 2.78454813182869
7.87668245591877 5.20454142447139 4.10905179695508
9.20109459302845 3.45831698625386 4.26332671082851
6.79976053123600 2.99667032190141 2.95640951238178
4.91220236881313 0.863709616044249 10.7328501964980
7.53360530682018 5.03594410314300 6.71536824123795
9.22178048893212 3.58022143868940 6.86795984362642
6.73576206399270 2.73293593046785 5.50582908431219
5.40776006085782 1.03161157897369 8.19588214415607
7.84156588786783 5.21448407728073 9.42287397824911
9.28622862843764 3.54403862668919 9.61393836281700
6.89241753491730 2.99018046568923 8.12301833842310
5.34201687632924 5.15366719054283 5.52226735542116
7.78963132779515 8.93604362118733 0.821540752051221
0.930793295683553 7.67895128068189 1.55454069260110
6.95954665951666 6.83286741946505 0.142283434646304
5.98731328855113 5.91613648521346 2.85672925196977
7.50110217946234 0.752296352023394 4.28614137010796
0.999624362214175 7.80284514067909 4.23664612190635
7.72144250752790 7.72107017133905 2.89916552803557
5.22696869795637 4.94620696477709 0.272514105244768
7.35690955982671 0.664745180368025 6.83555742121603
9.48210041008328 7.74467183433141 6.60757903667650
7.08843274377888 6.99195810010567 5.55733174914917
5.94795629699005 5.96660949477985 8.09370740612046
7.55821047689892 0.845064403241307 9.38150047701585
9.64429419859423 7.81110575933047 9.75378931383582
7.47878132723535 7.74630957960209 8.31479812536043
7.35644062515705 8.06868362349901 0.526937830476747
1.48959198082120 4.41183156805920 8.27195205372873
7.81303508568740 0.946743895504707 2.01581162539986
1.25532196979220 8.70117073008780 8.17244707976917
4.71329685203214 4.51483972308209 2.80436618254935
4.90688869793472 4.77903236189446 8.31049043190660
7.13369205280323 8.57380602797594 2.77006153495642
6.55071265360755 8.96811692487593 8.32013898991807
==================================================
Total energy (eV)
--------------------------------------------------
-741.195915035849
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.87978964440834 -0.157877794995483 1.24703806062942
-0.513038052928107 1.01763082137125 0.546791942680108
-1.46856747787107 -0.294704701983584 -0.241655603858325
0.482884684101002 0.291833013231437 -0.803753840604393
-0.131700203933830 0.530871560271908 1.35846888671841
1.74628298673665 0.912245047012924 -2.12594040673791
2.543949116772459E-002 -9.290943459105973E-002 -2.03878158018666
2.09642697933431 0.152686935870531 1.35357172963261
0.525607064969625 0.432916050372288 0.390486159710627
-0.320201105673085 -1.34033800186051 1.06605723539798
0.675847303819623 0.507191343327199 -0.912082052284195
1.24475053599314 5.808151533122130E-002 -0.530797650641995
1.98758240114621 0.221502609653676 -0.671410646118100
-0.396655436137010 0.533118409411974 0.104406593885621
1.07145858411209 1.71278989069960 -0.267992303220089
-0.138548754384169 -0.435601997599650 0.281281347873261
2.91130914511297 -0.413966071565652 -1.57872480312714
0.123972534371287 -0.620955024065468 -0.596679203592960
-1.04250992192097 -0.638548700964632 1.39461325845819
-2.14206845062591 -0.207057451311878 -0.252649961356308
0.476364675888057 0.999601743611862 1.30653007263204
-1.61370832906676 2.221399138130686E-002 -0.180097527628502
1.68812879519470 -0.501982353095069 0.939844880769231
-1.06130237378664 -0.120602576704923 1.35752702398765
-0.590614210837008 -1.97094823650173 -1.98697594767493
-1.85282115485314 -0.201281175506724 -2.49181584655762
0.133979429054044 -1.60182840294057 0.843963629288491
-1.40593731782559 0.138433379184460 -0.392940143540838
1.50887065706843 0.510173278010701 -0.584868854943912
-0.911868710565542 0.228327129374813 -2.63575425300583
0.941678750790353 0.402711679514859 1.37467808080227
-1.18372183053818 -0.831924291308024 0.473703478139805
-2.79372133955076 -1.71838959530716 2.10471091973325
2.02464088586367 -0.849975110283937 -0.229410572120942
-0.432531075073430 0.976560762320761 -1.19353455568191
-0.570676055257403 -0.894427697040491 -5.857906105999371E-002
2.20525608229730 2.00642423681033 -0.500464591898532
0.435292834991979 -0.269783387708542 -1.39641974894740
0.202601945733278 0.653223966438398 -0.226331656100681
-0.775901272578081 -0.653571189014286 0.604116540088766
0.538940532545572 0.390777224765488 0.131304531925941
8.332838986033608E-002 -1.02549532123818 0.270490785469261
0.353252574112516 -1.42798536880955 -0.718889485338639
0.623622998147796 0.929425953959690 2.08623493758923
-0.371258014603085 0.961548055160344 -0.387156640909131
-0.341252244201046 0.136533535298096 -6.737894058146761E-003
0.221877545078386 -2.29827405079578 1.23086677402919
-0.818034429297596 0.326179027319486 1.07313841878909
-1.15742838983468 0.504750304035188 -0.354969730549012
-8.787766280499144E-002 -1.16853181241846 -0.629917305869461
0.435828329155005 -0.407276640132839 0.802566943050594
0.402076000747121 -0.382948608265665 -0.262768290707706
0.297188817443773 0.819348272132329 -1.63371946230967
-0.415106534764152 9.614080903394698E-002 -1.00718901261102
0.298225635083542 -0.481038894192053 -0.649973275764488
0.158574551665340 -0.300721646488077 0.379133081905322
0.449885152274612 -0.185885329210554 0.276019849834454
-1.40724963289258 0.302443201366580 2.41442093172009
0.544469700391155 -0.913196000895902 1.00876950040532
-0.338062972085058 0.933830953181142 0.943868164240113
0.379162156434634 2.663315114517104E-002 0.876481283007458
-0.960556969500710 0.533726463718078 -0.347316182612189
1.14999461930895 -1.64310846988329 -1.91992174766119
-0.915194700597683 -8.466214267126744E-002 0.445668760139014
-0.741584082523288 -1.21972070959571 -0.237936015810023
-0.127592188126928 0.462093008197064 -1.18070348764421
-0.347061233940844 -0.753650334550781 -0.778339421706979
0.692879676337460 1.21604950754583 -0.546379995053262
0.650431325562533 -0.107441100820597 0.369712931222973
-0.512080548376746 0.168404309178227 -0.407820362602751
2.244987747994972E-002 -1.66238187123468 -1.71845737831102
2.20062592749638 0.581296842544078 -0.283494947039986
-0.501937627852838 -0.264499703336686 0.815568413140232
1.56548944909607 -0.543225993568876 -0.299070577690431
-0.115439531121762 -0.255223493574650 0.217691072594324
1.20551286786295 0.663028553086851 9.697377586077248E-002
6.298354500069128E-002 0.203428552861181 0.124428770542428
-1.12829441267080 -3.683565497451004E-002 -0.203608057871903
-1.50774896509008 0.730370499320962 0.210020607206634
-0.626597426298698 -1.33376694859504 1.03692168459070
-0.827977117315910 2.067243548425143E-002 -0.228985828641691
-1.31195687095525 -0.559967098590795 -0.386785304175419
-0.402544785901779 0.893067081641258 0.145635612909070
-0.480481044135359 -0.621941147393540 0.623448375050875
-0.214166358607323 0.575967726421754 1.59873292200505
-0.280008984280639 0.178122646598969 0.161462557063598
-1.10300570006723 -1.12828061804927 -0.460530482416383
2.696889643277728E-002 0.275179540638776 1.15368943700947
1.27438572593855 2.14370751521506 1.46262522089840
0.720223071155778 0.826041271951013 -0.938251394997079
0.694079235880520 -0.912682003609103 0.918853251844513
0.603220197489890 1.48038893299547 -0.879142932093029
0.217166175010985 0.390232620816168 2.17893248203431
0.519512887392338 0.348780831193382 3.960881588342921E-002
-0.246467152229873 0.413073630348236 0.172261952088347
0.506493187071373 0.587929657334888 1.525403552122342E-002
-4.623879664122033E-002 0.354859900875160 -6.827670199784711E-002
-0.463882545455668 0.705191232176669 -0.304923316207177
4.862702386099546E-002 1.01858276880410 0.295377817307640
-0.677456023737769 -1.36374546194346 -0.694450957466955
1.55861593149995 1.61988397095170 -0.317270256572591
-0.768094107905576 0.190931332437249 -0.108202643851109
-0.528337778516432 -0.440144908796190 4.265888595040755E-002
-8.060254990429321E-003 1.01671741828955 -0.493199484864001
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.40788058905174 7.84953389461629 -20.2576327368801
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.86825836530849 -12.4833499127135 7.95693232933509
**************************************************
Configuration num. 480
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156904307787379
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99935087444452 0.367229260828909 3.906260287112080E-002
0.823056268390873 8.94101327799359 1.156603750370170E-002
6.340382254743770E-002 6.871960600351736E-002 10.7286682983456
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86315026840325 3.93631040067625 0.202327231206700
1.55324781094836 1.72371819752975 1.50798177065376
3.65363907653542 3.68937116920727 2.85937887325101
1.49009298496677 1.75848572205717 4.21017695458361
4.00769287202968 4.07267826435363 5.47554489737418
1.65699856810696 1.87087261096894 6.84583337148078
3.80569534914028 3.81818370121747 8.21157416270337
1.54313744211264 1.95673079563224 9.50030239380404
4.42018238919366 8.55495599597055 0.119285658815982
1.86520082023723 6.07760399926557 1.59571327280798
4.05167209257188 8.20862965568815 2.83484976188340
1.92562694713936 6.06089738348422 4.19268175902558
4.66442174884322 8.81375820362229 5.42808980288867
1.89469646364755 6.11010566905031 6.69559521039566
3.97867774507432 8.19541907876723 8.13139265054249
1.91973091387164 6.18033890334535 9.65209632370949
8.70224080455126 4.46818132212345 0.187185138634602
5.58095911813616 1.66243038928800 1.26695585111617
8.16661272408380 3.97671962354175 2.89792965228220
6.16185378880647 1.99792740589320 4.15691510856863
8.66292858477103 4.51888342862556 5.46204203120467
6.01674313653154 1.86896590054485 6.74405722263666
8.06348186893889 4.07158775036609 8.16148567287941
6.22700007697859 2.02455970780855 9.59137573589719
9.22227853407308 8.99217388163855 0.105034661781097
6.03943794150629 5.90893392209534 1.31250051852312
9.21776892787528 8.96599358360062 2.95969536527441
6.83564454673825 6.72471185521538 3.96799489243421
9.33649322037809 9.00969233981381 5.54747529717862
6.04912840026202 6.12704032996292 6.52056300684088
8.90756843935278 8.64544802724194 8.14327977946913
6.71651957799804 6.65645661549235 9.24088553095644
0.638334243172892 0.931324142472864 5.56070122105310
2.84901601745782 4.65011099137406 1.35948177840745
4.35992848659706 2.81846476670952 1.39972178267189
2.28548904308841 2.46780892708571 0.118590773012900
0.749636509169838 1.02547284106757 2.91035234798787
2.96272106163675 4.55901166536144 4.18894812097869
4.60837499725934 2.91436342084974 4.15592535405904
2.26269989295504 2.58669749174145 2.86374380208522
0.558575907431588 0.887259434409502 0.156184121841392
3.04284663685274 4.74145024502373 6.77356802893926
4.62644472281347 2.98233124682805 6.80334781106789
2.46187470745922 2.47676228996095 5.52821422859457
0.781026785094758 1.36811006322498 8.18654593510385
2.88486376071369 4.69775665352723 9.58213576762745
4.62938951748271 3.07403408752188 9.69211586830268
2.54617775393885 2.68525736134607 8.22543747690538
0.883914274091883 5.27417324200060 5.50193499655503
2.81378942738582 0.376667560005801 1.57653301996821
5.03131003407268 7.51887995778623 1.57638746494546
2.67153413046676 6.92435329709614 0.207949852404194
1.10095218750480 5.43364291939046 2.93490946977437
2.76954551705725 0.356748326704758 4.15979569520527
5.23496529983243 7.76279662356592 4.08509728208921
2.93636291948180 6.83525119686561 2.89101511988713
0.748987585229291 5.43804176256390 0.260372990059173
2.85670220763714 0.435010306259549 6.85207285669944
4.98500270861144 7.55245058739552 6.79543326436231
2.82839365479207 6.77658888062068 5.45678179476373
1.04827328057268 5.41285252690144 8.13479433364728
2.53841216119068 0.314469322886250 9.57429865611674
5.01168641739486 7.71685158855744 9.37575003832388
2.81656613969027 6.98574368275511 8.10131364831563
5.21979372002206 0.796598349909747 5.55374937301490
7.54136639523438 4.96914187217219 1.39495078991195
9.20085403547208 3.41778072668977 1.57145819039056
6.76007464366241 2.47163254032780 0.309908744531490
5.42110031104162 1.06144902198664 2.77438204870490
7.81053579113751 5.24368633819810 4.07008208748579
9.29037540941371 3.49554432052156 4.21053530868415
6.91562877719810 2.99726400573169 3.04688619648534
4.82127164188006 0.772248037517473 0.102851742590523
7.68307894895143 5.08398376577602 6.76620850194853
9.19025187743834 3.46993764878823 6.96371231568255
6.80280537479657 2.82785897146545 5.51879380003910
5.39190954957740 1.18916231261014 8.29524525148693
7.78844790547041 5.21270560614889 9.43485853644418
9.12893980446436 3.45587351075272 9.69690961420874
6.82823364615137 2.92937044881561 8.19490123880010
5.26554653265557 5.11923805985125 5.53277807517528
7.74550321128798 8.89281810958278 0.861527524680256
0.905397937119765 7.72284798662713 1.58609180261016
6.79784961071897 6.81892066529455 9.245723720946700E-002
5.98459484686031 5.93108992566607 2.91433026325293
7.38823177685096 0.658859451605984 4.38170977736020
1.02263419155814 7.80376270133142 4.21805248921100
7.71605670461507 7.71977699663147 2.96120819349722
5.12857370224690 5.06610513207390 0.346868101617308
7.43261764534728 0.702758841560296 6.78564961846323
9.65212157308165 7.67934253942255 6.68198328057959
7.05099525721451 7.04903693630477 5.55023153391628
5.91874328299979 5.91078188484029 8.12543009255031
7.60817731398540 0.872900255271659 9.33622259919356
9.60532634425554 7.76741159421092 9.79590731873786
7.50949523206307 7.77347171611731 8.27457046941550
7.26387368272307 8.11151412422410 0.531075843593538
1.41439157899741 4.46506585458799 8.20318390815052
7.77780680214425 1.04127669400380 2.22700675031509
1.26623776504107 8.63014430096770 8.22181925998890
4.77538426574439 4.47005983367412 2.72115255971197
4.60303811082359 4.95286233068915 8.31437820490950
7.03548288782936 8.33290828452501 2.56016449005415
6.60311896606617 9.13520500470463 8.40258300658074
==================================================
Total energy (eV)
--------------------------------------------------
-741.324221390623
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.396218710146580 1.25616130361761 -1.05003989633876
-1.13647863217546 1.529324291577153E-002 -0.493718510537928
-0.277434698936174 -0.393626948016190 -0.515094873979008
1.21116499983359 0.622509563979430 1.00195765895989
5.641544898666085E-002 -1.80419354086833 0.393815680507715
-1.48241258984888 -0.853578740700468 2.10317424901881
0.722381276585353 0.463217419655056 -9.878425579915308E-002
-0.330392870711673 -2.37630696526372 0.304872249770060
-1.01736847028726 -0.601062386115499 -0.572824719059199
0.749514846129507 1.84177828020598 -1.74681408878297
0.409480496251416 -2.36560113328649 0.937898953646368
1.93086914939710 0.796909789964011 0.458990420552599
0.834144135760562 -1.74141537025827 1.31649695818764
1.39175815303434 0.590785599860374 1.26397697209961
-0.934489336211295 -0.112510643279464 -2.854104884539595E-002
0.284872888381313 1.29280572498805 0.109422545918258
-0.598687920146880 1.53963448013250 1.36355068530323
0.501499364637547 0.144180282356958 1.30520586903844
0.425341071336685 0.996074079810132 -1.50798447158676
-0.772737584060492 -0.213520194760384 -0.755494074888445
-0.145309299678830 -0.303832155976948 1.64751179099947
0.597721264169852 1.08192762201406 -0.101194967099382
0.520990230934856 -0.316996785563186 -0.711544843632442
-0.321694921350716 0.193892943795008 -2.36834959418608
0.995832175586430 -1.10376178730408 -0.161007096891258
0.360046017412596 1.01826795862165 -0.159518533381729
0.154640630880625 -0.862177008452008 -0.114722778385963
-0.475864154244581 0.315356492923855 1.12221358595934
-1.55007566955673 1.572607233293991E-002 1.82614066930949
0.720025783711094 0.743788215114046 0.553120382064066
0.754645429097182 0.347132113158063 0.169181774857613
0.808235391432617 0.802463531522285 -1.674316761368361E-002
1.50157217691254 1.13771523607849 -2.250941834176480E-002
0.129327432431917 -0.705021325606765 1.86238034908597
9.773181918727227E-003 -8.911193768866885E-002 0.644280557959003
-0.146437129229198 8.109066584504251E-002 0.995525700046282
-1.13956105944866 -1.98717686693727 -0.470824863205696
0.266641868440563 0.949485043736278 0.810720891187842
-0.370508881395330 4.331917808014666E-003 1.57043641132247
2.19371198683608 0.411002579406224 -0.507059060249787
3.350998272513802E-003 0.423412964209198 1.15629119094740
-0.768444036142932 -0.773077217763501 -0.152352063534539
-0.168176414089325 0.198250300868775 0.215424555321691
-1.54601545646504 -8.759318456581419E-002 -0.987148120591681
0.591048760982157 -0.157930961623322 -0.564597812265940
-9.974270624227605E-002 0.545249420799218 1.09427440824537
1.03293361657188 -0.610431063936723 -1.28347429483663
-3.752101247025311E-002 0.345779899665429 -0.324393130480041
1.20682324189184 0.530405346733601 -0.915254664080186
-1.03659188942348 -2.967792322467739E-002 -0.604271746660841
-0.723713001742611 1.30468310532734 -2.76005137092726
0.583783726511469 -1.23547605618803 -0.306712076781162
-1.67035887911470 0.109037572320300 -1.22842810566077
-0.253035536551135 0.207153112773003 0.142527817318918
-0.779976281631923 1.21719704695396 0.658010912512826
0.683143292980969 1.31652703554762 -0.246223471575513
0.466825405822154 -1.86086587868192 -2.372161692188791E-002
-0.221688641075371 -5.653323376480351E-003 0.169760710741533
-0.285924236321835 1.36214466446057 -1.60709278613331
-1.08655529943276 -0.555337431291271 -0.295766194705039
0.787444076472093 -1.14262586850811 0.884030958059975
1.52637639907677 -0.182272481121118 -0.675802604488798
1.25015851033493 0.228485384870481 1.53207445036899
-0.931855330590012 -0.573823587242670 0.927435862475021
-4.433073593643436E-003 1.38404683529610 0.240997551784996
1.00547192684988 -1.25924784946650 0.435852731264930
-0.185710371569020 0.550598109506957 -0.275488986790156
-1.48928423052873 -0.487586635857785 0.698439601293196
0.848004403970966 -0.335529890872782 0.440590418783156
1.27597923752170 -1.13461531347198 1.03080949200597
-1.08440390812612 -0.245610891058842 0.650341009120798
8.122847510531023E-002 -0.487870387845391 -0.671074273398581
0.328033945651251 -0.364942228942460 -0.875232861017252
-1.16567296790743 -0.210087558729750 -1.449024846470622E-002
0.705627381864169 1.34023710555492 -2.05856602766944
-0.965048471780768 -1.49637683146648 0.613825857391620
0.185326557698102 -2.99669170765442 -0.578578738551456
6.113974279660976E-002 -0.399505878687404 1.277510740029152E-002
0.436651230852213 0.537720147722628 -1.12057120912008
0.647153795979230 1.08433180460171 0.609343536879979
0.384790979791630 0.907046149827086 -5.946607423870490E-002
0.227026764036737 1.65368916151105 -0.275895783604254
-0.356699996479383 0.280978538459999 0.357322478451741
3.755033528907979E-002 0.807343209924084 0.827181200880249
-0.972973706145833 -1.37714203087558 -1.22222307937597
1.27027158404833 0.313255523835660 -0.710177279948917
-0.810007967908195 -1.15669539943972 -0.900058590300043
0.329347388587113 -4.717804233144922E-003 0.151060595471870
-1.36834143048056 -1.12885133236810 -0.879209133175584
0.499928687285135 -0.606289378595924 0.708781789532680
-1.47000023987839 1.93809802601744 -0.840468096378687
-2.953120478966602E-002 -3.435246336479391E-002 -0.281376547758081
9.687551723001589E-002 -1.13288604627765 -1.26026421570744
-0.773438425722664 0.497893978004798 2.33946012737514
-0.388479297184021 0.338898479907525 -0.505489290294425
-1.20575056528927 -0.776408907435434 1.08644186275843
-0.631599627771511 -1.15415945163382 -0.667651562619527
-0.517710163667555 1.06384769974074 -0.206506684047988
-0.391725868199628 0.887763812543800 -0.730658235533405
-3.205023710780172E-002 -0.297687568632663 -0.549386945740690
0.656992739146734 1.37613126317099 -0.313461143748288
0.293464808011284 -0.438541104073045 -4.751055335357580E-002
0.196179888450811 0.308609076655764 0.173527174178762
-0.686414633378360 0.861832633724640 -0.524024356731818
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.7431192294515 -10.0796587128506 -18.4788113961921
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.9416624206264 5.61259031677560 13.3500742106743
**************************************************
Configuration num. 481
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156904307787379
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99849736821846 0.382711631152540 3.116891166426313E-002
0.823369830418793 8.94455380545201 9.247802631578102E-003
6.336797597166725E-002 6.868075404689078E-002 10.7226026384908
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77753209145877 4.03341733704306 0.165062011808050
1.53444444679928 1.79087893669237 1.51969625317689
3.72944264000485 3.75511083288720 2.76972409941466
1.53340222902392 1.81115332115398 4.22162719757067
3.98223901189530 4.03284838011120 5.41355362985710
1.67003659086833 1.87698491721774 6.89329216815248
3.81784116691887 3.81657533530436 8.12010337669342
1.60175365151069 1.81633677781546 9.52187963641140
4.38392815878539 8.55113620751746 9.209205702638273E-002
1.88932508186703 6.13313134464230 1.57135386372437
4.05964312973179 8.17461193777371 2.80044709573107
2.01858946743013 6.04420855112431 4.16029511472487
4.71519151723543 8.74948364991221 5.47687257314617
1.85164466366158 6.14821220869395 6.74062725137292
3.88141732171040 8.16056869372475 8.14717335325870
1.92057554881651 6.18847220514863 9.58119657096891
8.70509695538844 4.55857408972504 0.194481843871830
5.65150953620687 1.65324319592510 1.24743087993979
8.15210946860153 4.04596006249712 2.82407792564697
6.11746815232811 1.91992586137179 4.14330439899150
8.65403967469039 4.57571815792174 5.52551828399316
5.99952033297535 1.92118894785968 6.67189185840543
8.09803518911435 4.02726304861504 8.13184861728594
6.08595431161484 2.12197743307038 9.55313289289102
9.22259982395620 9.01508673206308 0.113528305219710
6.05171177789597 5.98368692964240 1.27800858928143
9.24050484043841 9.01632001233800 2.95328848535377
6.73105227430675 6.76248507174086 3.94711462372418
9.35119185875743 8.99217883573853 5.57193229886451
6.03768926289105 6.17289200367549 6.47488967310683
8.85688923668913 8.73392546006893 8.21077814817818
6.70559227842001 6.62016417309461 9.15833248271970
0.715916183107054 0.956920605238171 5.67536153435307
2.83778481619669 4.60803861344608 1.49624721913983
4.37573394585974 2.83687017614524 1.38238045370716
2.28464370242227 2.42863655829828 0.173090057069053
0.731683055421639 0.950307022810152 2.82626387083550
2.98689612095867 4.58905481710387 4.13599544795226
4.60396544820208 2.95576965157981 4.24836272439586
2.39576373123019 2.57945736077231 2.86329286401053
0.589400860369944 0.925796095329284 0.137253652873859
2.95069243312358 4.72338999981265 6.75336812973284
4.53199766570314 2.93126584669841 6.75174630086221
2.34533285299762 2.55604077103390 5.50008610409704
0.742665089892186 1.32906037910398 8.11887013291823
2.83174996185100 4.74116160734901 9.58589407536927
4.66739134913875 3.03665561351033 9.61454126010842
2.53124133138273 2.70485877865266 8.25546079663431
0.864257504273333 5.38149854728328 5.39490579543954
2.75149678523676 0.328316468652469 1.49531774128488
5.03439289007291 7.61684658831599 1.43722664091274
2.65420901781506 6.82299805935242 0.178994882423800
1.00378094778742 5.54169568501296 2.86668794880936
2.70108775931298 0.410643463090144 4.25503170527266
5.19237773890564 7.86482621873917 4.13776753201858
2.98439660878506 6.92944414367833 2.87664244010420
0.802908887213054 5.35522500008165 0.347280274049949
2.83498020669282 0.432302950280148 6.88309497019073
4.94789190185020 7.60638503507321 6.74601150339744
2.78003674815444 6.70046788822505 5.40854929767972
1.09429661165932 5.41211586221829 8.19017504261618
2.65893893396799 0.256826657227147 9.48869041842876
5.07069964844576 7.73484100130765 9.39521095203248
2.83270075296407 6.90172554074291 8.12145494485541
5.20583813053162 0.824268577299699 5.56586933934793
7.54068528215887 4.89386695832245 1.38608759921787
9.15440140790764 3.48170656372447 1.49564074394592
6.69526725408252 2.55649952628861 0.335364660129350
5.41860197166624 1.05551700496679 2.81592159544912
7.82818090511953 5.16666494038014 4.13685962411776
9.25022526242342 3.48219361765142 4.16137825170813
6.99415824798285 2.94221763792559 3.01558563847003
4.85596860447559 0.746760074370889 9.400710810177872E-002
7.60563184237483 5.05381040374645 6.79211965900561
9.28966126181276 3.65952919515196 6.83518117427985
6.75015975800617 2.75485219478711 5.54020253197020
5.40095497939113 1.13858574887817 8.25305407232606
7.75485442287375 5.22428508105082 9.39190948959153
9.14168334771798 3.53833767459289 9.65638107780064
6.84793023998050 3.05853839944701 8.36418790802032
5.24920291170753 5.13676351105414 5.49752753836948
7.69122655925758 8.99779983884451 0.786544013348328
0.862701160044458 7.76492761242848 1.58251872926721
6.71130087644103 6.91137855657339 6.283626857079826E-002
5.91292638212727 5.92835861228891 2.89062177157520
7.46097678701917 0.631826126372221 4.39285544496096
0.989994435541823 7.77719946814716 4.16990856019005
7.53973474445973 7.77244048483104 2.94837813224443
4.99548003198585 5.20036329735384 0.332873638495660
7.41918337712721 0.626721554179800 6.84439868812276
9.58629387217464 7.78492539441203 6.63867774536852
6.96584732027581 7.06393848285307 5.51607900726376
5.93729637008036 5.79952291409718 8.04896324356683
7.56068933890755 0.895536566938045 9.48852665611899
9.62315826443168 7.77727912192416 9.76021553995254
7.49948839427227 7.78226147309885 8.40632869063577
7.18652515956587 8.14967968402914 0.205055284646615
1.28220869573073 4.39330862631694 8.09877036224685
7.62696201597679 0.997812719382075 2.22687288836799
1.18969988388333 8.51161298733726 8.25441484984742
4.78965186555757 4.59216789542315 2.73064260738141
4.71753261076042 4.85442626943442 8.25171607814753
7.06724865556543 8.41075602803439 2.29575703094499
6.59457088343662 9.11390453332031 8.31178002682073
==================================================
Total energy (eV)
--------------------------------------------------
-741.276652209013
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04772767172098 -0.860976444921645 -0.142667275360488
-1.04986847134350 -0.778441087957294 0.626724644210894
-0.960725580719813 -1.96074424420962 0.763759091036441
-0.493388749776647 -0.605994157257091 -0.234094757111405
-0.167634679515690 -0.449117539585146 1.24796719644819
-0.779847024892636 -0.780495430015902 -1.14428890225738
-0.592546630922453 -0.124257319267501 0.155481018999752
-2.05498306283761 -0.298355609827931 -0.224075174555468
1.62951626475345 0.254056892513341 0.281502818540209
-0.899082222594868 0.500676910102779 -0.835663051243427
0.439060505179917 1.30934407459858 0.798665553670205
-2.23036983829367 -0.137467380164920 -1.35994172539483
-1.92038005163826 1.60754665240942 0.522561938474172
0.626826189628357 -0.271000067334381 -2.01379570802263
2.44633597093088 1.10368393610341 -0.537357077628042
-0.713297320034893 0.450417639059401 1.64179431817437
-0.546701423452318 -0.946558469221941 -0.867115969243528
-0.500158902006896 -0.148328819905776 2.12096549301450
0.608347435906685 -0.934936335481345 1.11478528732040
0.651384447776373 1.18717746927998 -1.32076562760912
1.33251999569502 3.897113588671570E-002 -1.94914078183975
-1.00242071944948 -1.92419717099456 2.63276430353229
1.29031293068779 1.41266144768206 1.01972759481251
1.47090734775132 -1.07340809637230 0.490569553426226
0.599207911090799 -0.475747224997815 0.393567665636138
-0.790399679157145 -7.301926613497406E-002 -0.555717171338837
-0.167659776042499 -0.253030376566575 0.286927140537284
0.582539998029973 3.313000279129730E-002 0.268565715799681
-6.553076826808968E-002 2.26084809662946 -0.151736899636239
-0.696406805458346 -1.46815179057067 1.07446673436510
-1.09995423276048 2.228375068127398E-003 0.350999665641408
-0.270238574715803 -7.077141216096768E-002 2.21561661650052
-1.07616695451936 -0.563153015346185 -1.48219570380881
4.431391199080779E-002 0.475145684211833 -0.409802399972893
0.210147028194511 0.500152638186104 7.865405233803840E-003
0.778596719006075 0.923457909531630 -1.39376903205294
0.474565078272954 0.731602700869718 1.13244489177195
-5.580685307867091E-002 0.933661117260762 0.228337463461161
0.263633815805846 -0.615643957102043 -0.998315458943996
-0.603097890678986 -1.00127283320289 -0.565741931397731
-0.387457063860699 -0.794528585917528 0.316126608279542
0.474714642251786 -0.975685528162966 0.113601614831957
0.611709225482121 0.535678580514099 0.797759470975492
0.669248870838121 0.576480425364677 0.746638019648448
0.957417506444204 0.989429625158901 1.98985591299531
1.77537920475131 -0.983242660739831 0.998380663135283
-1.69549872735599 1.48181869869814 -9.317727764566834E-002
-0.420955875934424 -0.494284607299131 -0.245301610798576
0.260557713403274 -0.599320082984482 1.13179846476835
-0.923730784456861 0.162437260926664 0.305719319021251
-0.544202179608046 -0.523284145144159 0.541535546728433
1.22674006106881 0.401888656378643 2.654853919623759E-002
1.00487706146102 0.582899064230052 0.285017828668001
1.22437821193161 -1.22376775530883 -0.863221720545835
-1.213626328703505E-002 -1.19528932735803 -1.71771179207640
-0.550006959935324 -0.921110867199259 -0.568312701950226
0.526811202797024 0.482192511053639 -1.40231109324534
7.628521308054179E-002 -0.124832975163872 0.659279080901530
0.293373634297163 -0.691249288624678 1.036502125943248E-002
0.888191977450821 1.55078304927099 2.39043047860826
-0.738159779372099 -1.16083373750461 -0.773304535429139
-1.64871530137740 1.64273176725844 4.274301978347143E-002
-0.405257865111467 -0.804270794196017 -0.984721930461962
-1.19919184625729 0.148880634562139 0.462663500089163
0.209709177471136 0.682739426894228 -0.248522203289409
-1.84585411465401 2.02111929588949 8.062360717824953E-002
1.69665231878815 -1.07299371882845 0.879845820314055
-1.13483005105266 -0.502475453498154 -1.07632108945149
0.188646695874937 0.298422524883749 -0.857651779834073
-1.49816313640699 1.58471136408711 -0.716511405563169
7.815347307351241E-002 -0.383547086266107 0.977295268405859
-1.36302845520685 -0.918937081579248 0.325311980468318
-1.11943635828045 0.336741015954323 -0.999498535471006
7.298901260502852E-002 -1.729613273900765E-002 -1.24833518888263
0.218031685667666 -0.884928494882990 1.55659110405687
0.663085400758679 0.224868417012490 -0.688558372877465
0.411669206710133 -0.567716902415199 -1.06827599087084
0.415267621529959 0.609604908448926 1.00356311152314
1.00995571284785 -7.954959896936149E-002 -1.27909274299201
-0.834107689058623 -1.24590156024354 -1.78765769836512
-0.252945142947569 0.648530266418794 0.367089334735331
-0.749163330934662 -2.07243648729786 -0.110826485256433
6.882487330259832E-002 -0.214160366720599 -0.911618692848963
1.92665335971696 -0.285859709691719 -0.353861185011563
-0.426420359059562 -0.556628204565129 -1.19241931985009
-0.277491414525383 1.37164813212394 -0.311007158437435
4.298477724785293E-002 -0.711957616929865 0.183727439158701
1.36005390725448 0.193977768462347 -0.660103718806568
-5.789703644020793E-003 -0.931023334214267 -0.390812433925126
-0.591516146038893 1.62308948793725 -0.178745338893934
0.776538788498351 -1.85553040561888 1.13999431418542
1.31653836180643 0.687182486545632 -0.203399305428282
-0.648099478496943 1.30438274653841 -0.415695591513087
0.204745275790758 0.177839344135861 -1.28505459016750
-0.364081523069039 -0.103753058986315 1.00260590022972
-0.105491989758542 0.308561824198049 -0.885819603841062
0.471778272844571 1.05804033387016 1.58621767396541
-4.978445723608103E-002 1.77772648325753 0.343655364709590
0.210895337285993 0.529240924608839 -0.314204681226515
1.86468904544784 0.477150439858367 -0.571549942474396
1.03206026845105 0.807615146260698 -0.110625289952910
-0.244085151200651 -6.551160751394267E-002 0.165575260421991
0.472178299955340 -0.793221337934218 0.910786439778122
-0.420249162719612 0.576852986086762 -4.826150612266139E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.06046128690895 0.819006415395486 -17.3412471127034
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9864128334391 -9.06824487106429 -2.39804719815487
**************************************************
Configuration num. 482
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156904307787379
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99919744289296 0.395355498086968 2.670430676884868E-002
0.823726271760363 8.94858168884179 6.557322798442136E-003
6.335823001069879E-002 6.867019098348207E-002 10.7209535079136
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.74383386645949 4.05971983050109 0.140153650825565
1.51664402361612 1.79831101337733 1.54045365618572
3.75505247164103 3.78329461654669 2.79134372298522
1.51049913519792 1.79743281233105 4.21561785217494
3.97409659286369 3.99838686059147 5.41503995707664
1.61317206059184 1.84991028973714 6.91811032157461
3.82719977344598 3.84822807354543 8.09560826339003
1.58181173507901 1.77480487763196 9.57658316523929
4.41230408521732 8.56669877243296 7.211176074214252E-002
1.84880106463858 6.13052420276941 1.51932195665760
4.06138800763178 8.18801802132162 2.77913268867401
1.99917815845305 6.03907603304247 4.12183253185097
4.68474318725978 8.74164317166767 5.49150789269465
1.88934437591305 6.17974660083812 6.72046244836736
3.85965282290061 8.16060735620427 8.15430840589460
1.93105953530753 6.21278650072917 9.59250244761368
8.68601913851802 4.58302854582561 0.134195945999371
5.67497735406752 1.63799353207263 1.24914028706804
8.14309954119871 4.03863684635165 2.82375296496392
6.11417004309782 1.92878836890370 4.14848532591306
8.64751435411159 4.61100551094965 5.49309198353125
5.96596640567910 1.90168418900776 6.72359530536186
8.11144447432119 4.04762063147247 8.12651319789163
6.10739495288527 2.15224539637093 9.53168892938761
9.24965703351095 9.02873842112757 0.129132336564332
6.03239604558398 6.00668534632941 1.22328064925479
9.21844524447859 9.03818137926538 2.96793213454375
6.73722021044997 6.77676489346896 3.95975552871734
9.34865666311617 9.04620176759413 5.58964290665375
6.00842684559041 6.15063789480550 6.46108428475111
8.86099433277642 8.78290237906811 8.23623671002577
6.66417997370418 6.58397196201009 9.15430693741479
0.700025462440466 0.967427106498218 5.62834377791471
2.83495940451474 4.57161881994555 1.48963117052479
4.37371489971931 2.87271588456920 1.38413817494422
2.31239154200194 2.43482173612861 0.156089333019465
0.745563528443675 0.965522685326049 2.86425948521067
3.01494152134064 4.66038665601090 4.22610383338404
4.60424852690395 2.89976672536203 4.25533557167658
2.43364219659561 2.54365167561068 2.81120769769112
0.584179059436610 0.920007230886606 0.115690696084227
2.93779762797437 4.68967451022236 6.75815956379024
4.50919320246549 2.96428150303252 6.80314914720522
2.26386303240337 2.56951120682504 5.49805874067209
0.720240987119753 1.31779714645996 8.17413782447897
2.87149269067212 4.70223313106725 9.61208332272046
4.64742606407753 3.04624238561358 9.57768426311442
2.54397875317286 2.67105427983240 8.21265271552448
0.877860443024452 5.37549535611364 5.35196025496106
2.66227235985628 0.324637955472638 1.43519903874992
4.99104806527916 7.61246250675988 1.38638884378072
2.63421570791668 6.80670330980906 0.180151479033932
0.982116967657206 5.61067675640799 2.85639760294712
2.70154292213059 0.363470524257406 4.26282751783577
5.21250079599489 7.85203583186844 4.13099912470942
2.97196630542170 6.99485316995947 2.80802900457660
0.826796809224921 5.36611188093005 0.300164502849184
2.82856108983779 0.405018537524867 6.94989593663590
4.99343183569595 7.63593758442311 6.73244579897643
2.82299864108595 6.70521291337505 5.43901778209765
1.07012254651633 5.40838197672551 8.20062074961240
2.61928820861567 0.308421108315084 9.46638562847322
5.10004983760318 7.71739621414433 9.35529145936278
2.79593514501688 6.87043251845379 8.16054428296468
5.17395025094287 0.864319727323480 5.55623175588945
7.54569263944320 4.92297004916280 1.40113132739996
9.15524842919422 3.47955193723739 1.47235016447370
6.67403649415404 2.58210261415161 0.313721650418690
5.43395962710433 1.03539316157313 2.80489214001261
7.77778600413288 5.17086727028708 4.14981189321666
9.24751725980810 3.51778631598158 4.17974363410453
6.99395218972555 2.91148767152773 3.02694391955946
4.83479996462266 0.809750773922905 0.110413878272259
7.54127679982464 5.05313929593380 6.72669433392875
9.31088987825755 3.69207490403946 6.85382967334007
6.73943231077780 2.76769801727710 5.50745425752481
5.42868805849428 1.11478481093983 8.16576421138978
7.77395646559828 5.26613641686853 9.39656097070434
9.18533649072523 3.59199345769699 9.60099137463379
6.84141434314522 3.08046378937773 8.35503324337994
5.23328911426018 5.08759426463690 5.49765960865845
7.62051538581412 9.02667170443768 0.834759217489837
0.804141629738393 7.75515529779051 1.54146083705752
6.80904730694323 6.99815510048516 10.7435778216361
5.90194748590513 5.93855293202334 2.83959709345728
7.47887893126767 0.692348892860449 4.39044573438307
1.00580374657640 7.77137855680238 4.20790970011568
7.51022238890691 7.76846910770397 2.92717867655933
4.99463562783534 5.25963715940758 0.288518303899726
7.33365871433758 0.655995056114864 6.86949676405160
9.60386657910108 7.79746070757529 6.67550913279650
6.98460529688288 7.15032289358206 5.54719034000045
5.91226060070097 5.84556220638193 8.01660028116583
7.54209548737393 0.909821864052944 9.49182478743936
9.62976565711504 7.82272120324645 9.74741344520118
7.48723111386374 7.81857566791554 8.45549787494692
7.23572330400365 8.24934135600678 0.225614376036564
1.42654153197657 4.41656633383841 7.99365095115262
7.64187984433128 1.11138096526046 2.26269727672298
1.22977047440705 8.54729944300141 8.17663438862660
4.91748821477401 4.61572956577279 2.77398150977612
4.68160141385255 4.84499399821893 8.30186756610502
7.00421769346639 8.35233573510956 2.18847106267990
6.49243662169325 9.15346205816427 8.55224639381836
==================================================
Total energy (eV)
--------------------------------------------------
-741.119668905569
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.53662464261450 -2.15734740019275 0.822987028898996
0.131387106883880 -0.176617648382652 -0.707180695009346
0.384862659361281 -1.56460225181602 -9.589701112283974E-002
0.352148315870250 -0.133175824895297 -0.164000590313300
0.122468664627764 -0.783074449021700 1.92178469848768
0.191742541178653 0.393257692560381 -0.965176729913182
-2.40108796039095 -2.05787066796843 1.08788576674608
-0.993152427147404 1.17804800464161 -1.92823037662242
0.863594698645319 1.17130814275999 -1.108714033297331E-002
-0.229312288357741 0.321864343409272 0.198021261397654
0.689335769706819 1.67863968349901 0.842639257252076
-0.954085160444656 1.65329664897916 1.01482705146144
-0.677320955729999 1.63976123856198 -0.291815856558671
-0.535681624847454 -0.938058926644259 -1.07679697872117
2.43743118426066 0.593389855158726 -0.473715822414895
-1.34883087520930 -1.16247455457734 0.382202965127525
-0.315079053356977 -0.682358636768597 0.319334586638591
-0.813572356537838 0.994902404437621 2.36804380210834
4.401073142566148E-002 -0.821006894443936 0.823164050080720
0.209527424155206 0.617536708085687 -0.907718219192976
1.41875458657250 -0.416107589033462 -0.696501171076424
0.333963691594050 -0.840767112011659 -0.711179125633931
1.52069842660352 1.55773816921826 0.365246454509933
0.112746628819173 -0.666500440013853 0.650653020376206
-0.878852445563264 -0.511814285280374 0.356255484312361
0.354143483050470 0.482893752967899 0.484758904088916
-0.431000465915738 -0.417802976963998 0.173201469619362
-0.466689698873949 -0.463317686233394 -5.013562532047933E-002
-0.670870820157512 0.734164079178235 0.389454405714049
0.643854436061942 -0.138440587521407 -0.664952536231467
-1.46997297310575 -1.12643336461945 -0.178229045739282
1.40365672020906 2.42990031848168 1.79550401591010
-1.14647688152549 -0.796830930759337 -8.954199396981834E-002
-0.540548058785475 1.87925000308236 0.309775561319296
1.00610160700128 0.201849801087866 -0.132529149054564
-0.364775431735156 0.271970663361967 -0.504164197570844
-0.178990198468787 0.148425297349590 0.564408733476042
-0.192521102620276 -0.484839842716446 -2.47047326398853
-0.910037648014561 0.547976885753068 -0.889095162439596
-0.973568614948288 -0.368961286641314 1.20361649257187
-0.738366423210432 -0.592810116108019 1.02465265022739
0.247202875487512 -0.144356160398544 0.256651259812830
1.58909196826837 -0.352668165069333 -0.456512129709101
1.58718461791354 0.227328963207419 0.823574093960258
0.588877648773494 1.34621310776632 1.18213045853849
-9.223016670419288E-003 0.797364407411410 -0.298698372255272
-0.740440993713348 1.01803886076307 7.617912070838086E-002
-0.741578977846672 -0.141438726765595 0.360528887097845
0.169860214912636 -0.180327251825823 1.48822566960817
0.206886987542341 -0.515456804545434 0.890602168669532
-9.176660808337173E-002 -2.009748647312502E-002 0.641678827687604
1.80391779924510 0.941456030012338 -0.109184984392497
0.940310102902587 -0.253505458790116 -0.298321811821744
0.764419403038651 -0.487190713726144 -0.825601386429169
-0.537861890138005 -0.864223155998695 -1.59949036419067
-1.46999026057648 -2.23532984842831 0.208377578393145
-0.368284406983505 -0.223915627023711 -1.11791764845004
-0.572590432166041 0.416296751030272 -0.741656498343994
-0.620168946482560 -1.22580203433826 0.582309162092774
5.015533749376105E-002 1.35228631454892 0.572848294708921
0.403679721444731 -1.68275347170279 -1.31639603632037
0.242336102140013 -0.655651682600750 0.712194087798506
-2.01891632437651 0.642080788758900 -0.167216510217829
0.365858296381397 1.26077127262026 0.121390823812065
-0.235569161892291 0.176756096897788 -0.205570448871866
-1.09681206140555 1.53740505160465 -0.733593087481504
1.39772746100965 -0.748821701016185 0.900923045482465
-0.665133386938041 -0.505265255391322 -0.818891925059133
-3.538421882871119E-002 0.576039887499404 -0.572320524205396
-1.30047642891251 1.59320320036803 -1.34020901036583
-3.925444383182483E-002 -0.474962501734853 -2.345145673265909E-002
-0.795715384118475 -1.385574000062369E-002 -0.254762328856524
-1.81827305811043 -0.842912387083978 -2.05747772402374
1.03054395270991 -0.557834927723248 -0.306368725078374
-0.759542484327949 -0.471659381592322 0.975379783144827
-0.258492693947647 -0.674087125711037 1.42919550923519
-0.874780578085383 0.909963762002635 2.24013710784946
-1.930785111633926E-002 -0.261585084145442 0.358291899780824
0.356077869799271 -0.298551148133850 -0.534564085308407
-0.307718107831745 -0.805661221867434 -1.89790343232347
0.179729206356369 1.40293372153400 0.451302423405694
1.44932247736745 -1.22397595937249 -0.661070321376569
0.140787782642530 0.341924298263133 -9.968773451398533E-002
1.33797696859356 -0.613777573100221 0.987343878582119
0.392318386835890 0.608176817815745 -0.218851776835563
4.775734081338021E-003 0.377910049031051 -0.220033618506353
-0.634034677791623 -7.026796040885956E-002 -0.620102013161443
1.60787004993319 1.03701746854959 -1.14638090319979
-1.06253493370422 -1.98299281945597 -0.960706375680746
1.51762619201286 0.797743947385180 -0.752084762804331
0.232211554423220 -0.781206998375652 -0.250209663778760
0.414177221127862 -0.991190184283781 -0.652391289361878
-0.816744555417400 5.581471156791475E-002 1.941520739387717E-002
0.219536235093099 0.404171944554115 -0.217961616247444
-0.209813886532104 0.207319806032636 0.948363333243583
-0.154785126789181 -0.554204460608786 -0.516308103903066
-0.429996344783829 0.473144786046182 0.958407712915058
-0.837922884302127 2.07357690792930 0.901605569855209
0.585491594572609 -0.244885600847466 -0.459123844156274
0.770046228625043 0.168151436134129 -0.225603629084546
-0.939208764973761 -0.487519155466231 9.326426647835018E-002
0.744852572516398 1.22802640271376 0.146132532425634
1.28004478898440 -1.06125087064413 1.67881082411640
0.317185739544547 -0.516733157838126 -1.38783380578326
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.9423598355870 -5.94816330372904 -23.3957018301715
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.4377329613253 -0.124940976987004 3.34594613554836
**************************************************
Configuration num. 483
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155886275078895
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98338325231888 0.423035612509112 2.354968518961373E-002
0.824289048921078 8.95539826501795 -5.598146246833613E-003
6.332334662418425E-002 6.863238297000511E-002 10.7150508309455
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84611793417989 3.99203435051447 0.163106194391920
1.54526573175904 1.82770484422524 1.54627914153618
3.74242294218232 3.80674525918640 2.85164014969251
1.50774084676226 1.83354303790421 4.21100517423220
3.97387525282742 3.93968249426346 5.55084345792951
1.51066389442103 1.85919484674684 6.94315583614699
3.72662713453842 3.84276581624190 8.17945875088659
1.54699800269376 1.85680368707124 9.51175555716102
4.50852102373054 8.72753406164747 10.7025947278665
1.77640902255407 6.20895193105778 1.44688817806590
4.03400955259770 8.23503518216647 2.75858409782465
1.93058055837870 6.15218651902646 4.13318728283287
4.59943140014286 8.77714432883599 5.43560814529514
1.91062680025610 6.13612872982584 6.61649955123201
3.97459597743426 8.16534181411953 8.06909697892405
1.86719958028235 6.22296355651953 9.59754371668170
8.63134580509412 4.63346686707393 9.610656820991277E-002
5.56775301481795 1.68071465623386 1.35373645525476
8.10098102538718 3.97467400705888 2.85306223841774
6.16163642441711 1.96430575776270 4.13029903977774
8.67477239620812 4.56270763813765 5.44192381218874
5.94306177376731 1.95835570419966 6.71040537210233
8.14093923657949 4.20468519512081 8.09322886322809
6.08223314010320 2.11528850432146 9.53083888529173
9.18122471683911 9.09210518629354 0.172810835045871
5.96396588746744 6.12071837757692 1.18075558132883
9.18551580961349 9.01806620380809 2.99554315899079
6.71562027453454 6.80541741165205 3.93229940284037
9.25498271406667 9.09682561698236 5.59810535779396
6.06015227859242 6.11399769305877 6.38227016057750
8.77943148040885 8.78350906228980 8.25003591152726
6.58236258550034 6.67442336721905 9.20503248568478
0.607920377086914 0.992598956037319 5.52692948291739
2.84220446282844 4.73130976346521 1.51151846438858
4.43549398324001 2.97871092959668 1.43586788801528
2.30156377668079 2.47357751466681 0.140556199059051
0.727434051157200 1.05551289874215 2.91200451222459
2.98483652307957 4.70399912966906 4.17014749337239
4.47993949592269 2.93549004730199 4.21604801742077
2.46546616900514 2.57997699896871 2.93655040676679
0.542872659512523 0.912779460473027 0.232935731412851
2.98372072723110 4.68850357686211 6.78469287998443
4.51908393795565 2.93873471821127 6.79569636904434
2.23455391790805 2.51705853087729 5.56027349924945
0.652662537034718 1.40332684714655 8.20791971434301
2.90314050918151 4.70866901778796 9.55246306147845
4.63256732768584 3.12241378535122 9.54020277602519
2.47655564225336 2.68098649628838 8.21236230123374
0.878875237512539 5.32147326411068 5.44131450397171
2.57270673004249 0.283234052468768 1.49054786539797
4.99688233970729 7.64655967032953 1.32228454288873
2.73526076302168 6.90087023646837 0.161362931894724
0.957362254132810 5.64893212306274 2.81141554458489
2.75876492911258 0.377220797559337 4.12870901843284
5.19401336465978 7.73359634336390 4.00239203533545
2.86693687440700 7.08370035012122 2.79457234812326
0.852498088676844 5.34834082713944 0.127645520957588
2.72777224378734 0.361320034292866 6.87495966242873
4.96891131955392 7.63414533564229 6.68319663209743
2.79483569357916 6.88708929925770 5.44375752518667
1.02961445473678 5.50465017209265 8.12828021637192
2.62542322048047 0.322945542312138 9.55070379552421
5.10471395480596 7.75444395374206 9.23462891317209
2.78376913089847 6.98807758411078 8.14495520174750
5.07973366199943 0.952599374493520 5.49671645527492
7.48014045967459 4.99239749573523 1.26130016062154
9.18669026887948 3.55853823307224 1.58589687578954
6.55397291790794 2.53979743712800 0.288358856323409
5.36302293258251 1.11834668593613 2.84247234335108
7.63566630836410 5.18114722267898 4.01463362237023
9.19670933746397 3.55074258544780 4.21010142883274
6.98754860382786 2.83439516071431 2.94981101578933
4.88604878000814 0.921536237836393 10.7026465696072
7.54750145602685 5.03349071369797 6.58928369442109
9.30988919565016 3.69444752642851 6.95629245203142
6.76671945750808 2.78856857694657 5.57981369388394
5.29040596726280 1.16270371442798 8.23955392173541
7.72526735802271 5.29644811470030 9.37628858363047
9.21284834376198 3.68897028528882 9.55383853916752
6.77810271607943 3.05781114902772 8.23795134847793
5.14238091280107 5.16520904092927 5.54000174363217
7.61010902125596 9.07354423956319 0.862967248645926
0.742477154290723 7.67590686935193 1.45832906094564
6.88603349600205 6.97554364639096 7.212187331707751E-002
5.90823917571058 6.06534713626950 2.77550851801507
7.41619542541799 0.739553736341652 4.38035104871627
1.03970140270011 7.85298182097908 4.14812025688782
7.72871271451085 7.81562644506052 3.03431978284915
5.02884045022339 5.23458442914412 0.212631515480133
7.42778907986151 0.807924823101479 6.84300920509448
9.59251180554445 7.81562519377990 6.57085148805354
6.97404505540243 7.11539927983895 5.49800978933424
5.97633735549275 5.89159357869466 7.96796663010454
7.53255217429335 0.962359058862638 9.46766946337522
9.61101896334023 7.91204363789221 9.82089432276169
7.40771968416156 7.87506996941825 8.44219530406938
7.29057729767452 8.44860661950321 0.179681381865482
1.24847969625419 4.55531111085316 8.25384420745312
7.72683828169946 1.12042075575018 2.25934915598007
1.20728962928897 8.56255963401291 8.04912593168811
4.79244004633540 4.71380570548203 2.89093315169870
4.64090318264726 4.95914153510251 8.13138818398519
7.06677634938518 8.42579854057602 2.56099634386700
6.54096221043346 9.05590456610301 8.26826905754823
==================================================
Total energy (eV)
--------------------------------------------------
-741.700414808500
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.814568607624456 1.58179230966389 -0.200435272844887
-0.771394718848607 -0.933906915730667 0.393340519479758
-1.38486050532869 0.883073064230929 0.656753565402489
0.426837517994037 -0.978259473029491 0.351448186462609
-1.09188080577649 1.46920286890020 -2.47111265866709
0.764866628139379 -8.901148362239210E-005 -2.43541862161481
1.43814067108176 1.61870974322032 0.516599461183596
-0.408780587943372 -0.146054069875666 1.14284112405778
-0.697449209235712 -0.689533670744629 1.65179362924525
1.75933087993049 0.240837438565895 1.17583642632409
-0.423496574766391 -0.210620303245055 4.732816795917281E-002
0.976816183630200 0.272020007573942 -1.80540798799401
0.430755775498107 0.470525569068414 -0.478010282450716
-7.075072381424206E-002 0.632431837600642 2.05549111805393
-0.973620888601822 0.164082372198784 -0.699717682887467
1.81041066350218 1.28678709217543 3.874758451394745E-002
-0.353154852730044 -0.292287363999286 1.09125246777728
0.826944596991557 0.651975160588629 -2.58110284351975
0.482050848924935 1.95720653192995 -1.32005701368881
-1.40080064670558 0.609568599566260 1.27921174189941
-1.244209874038943E-002 0.763346989531742 -0.217959598932097
5.926822752963663E-002 -1.11628999322898 1.97587707703550
-2.38347389055711 -1.82488586948367 0.633407841973647
3.375790514905730E-002 -0.285013432517097 -1.13690675750354
0.594878263492063 -6.021400504002053E-002 -7.838484422096162E-002
0.803285433437742 -0.423956675469107 -0.344825528700259
-0.307493739207679 0.177909956172672 -2.05475606885127
0.407069538987604 -0.714238895218951 -0.897236516095950
0.926030203328075 0.948382942081295 -0.310418179919329
-5.425882298258908E-002 0.217155997396782 2.20013173303357
1.82865477190700 0.391497786489037 -0.371460089414942
0.720311959134193 0.421307969136416 0.845873353211471
-0.183044046099495 -0.464221564985651 1.26240868870639
0.978437009313215 -1.14640354907779 -0.946448745761257
-8.135207673821550E-002 -0.896001026260014 -5.638162663364527E-002
-0.138986561167365 0.160609393468617 0.305045369013236
-0.229928214686541 -0.222021276536477 -0.203353450194792
-0.551479249539214 0.317762230719782 1.00355597519876
1.69018679354513 -2.425895331248368E-002 0.747140731524427
-1.42981049817240 -0.564890965668929 -1.71214873857476
-4.616328502414035E-002 1.10018133307520 -0.468918246719777
-1.69347831562159 0.421813873019351 -0.753011541537637
0.174784722469170 0.319849179276281 0.687499922119498
1.56362173004743 0.850244107700853 0.132147734772660
-0.219010049111906 -1.35738605065371 1.34132654928098
-0.309863114173222 0.539090951538828 0.670840756038032
-0.467372176265270 6.012369328703917E-002 1.00306138880593
5.493030280386219E-002 -0.631908447865289 0.267934088202990
0.502501046546799 0.344422293006400 -0.719920263831927
1.68932685638232 0.977887610566596 -0.451308105020224
-0.517873383472485 0.857298542541214 -9.411230572619214E-002
-0.977883277841053 -1.13202933584604 -1.00597894926713
0.352888752252119 -0.157969878205475 0.756752922452876
0.510853269839884 -0.349515643816049 0.863648271013108
-0.893575937127853 2.13356547587500 1.31419910162431
-0.157120484414076 -1.58965531944235 0.228447736087975
-0.258691343685257 -5.183467546953695E-002 0.665078400278362
-0.268944026013715 0.967230533716647 -7.421703691915593E-002
1.573913342672628E-002 -0.151542521011351 -0.240170681790330
-0.345690103302194 -0.894466337144952 -0.411755855469734
-0.187082108313595 8.124923115343947E-002 0.274060897230409
-0.686937657594713 0.288664766135180 -2.06803735644941
-0.260710534497669 7.130086108483488E-002 2.14734938922960
-0.273912278544938 -0.208871172069684 -5.079586617822882E-002
0.481641272225640 -0.853348085856357 0.360332394807578
-0.165369115586559 -0.516641890332881 1.18470555604106
0.809309772885340 -0.137010629709203 -0.884991837831779
0.179767084641165 0.298088971164540 0.670765969564019
-6.003850165336843E-002 -1.35338076222088 0.119947445301134
1.22664651843591 0.137334366500914 1.14453360104779
-1.576308827471407E-002 -0.549629696079851 -0.347972050082807
-1.07037118538914 0.344435858104886 8.304753822666389E-002
-0.546421753269486 0.430662581214892 1.06148190922162
0.653315975518399 -0.275478913588696 1.01303904792565
-0.787479986286214 0.699983983371712 -1.55977636349365
-0.602490341727919 -2.094714262367801E-002 -2.06809232920393
1.59193678673416 -2.08027509195724 -1.05287062012079
0.120821146154920 0.178442157266004 -0.126222132797232
8.188095265471944E-002 -0.490418686293237 0.191295908216740
1.48559238865150 0.591354124168716 -0.710209497696146
-0.410799926269936 -0.654601084588160 -0.858193419498886
1.16625203170960 0.691532719926099 0.548324023836054
0.136257646830153 1.19108498231779 1.45471149708645
-0.641603688870676 -0.427068849197506 -0.843465501979007
0.281467320807141 -0.695703849302152 -1.59163167393182
1.995375344549374E-002 0.163378498162101 7.255365620612127E-002
-0.620276845681921 -1.17331454058049 1.50132213305736
-0.948761894720227 -2.250043732159780E-002 -0.442783760052934
-0.134097228621643 -0.642655997055452 -0.410871958005201
-0.909484603382551 -0.728725239051780 0.927333003599219
-0.619867962387910 -0.740042594139396 0.122654440724855
1.01963658080088 0.325907661597930 -0.442316546651492
9.203026273840198E-002 0.355415773148965 7.409697191529956E-002
-0.290626217506447 7.756161103613508E-002 0.306988899322368
-0.740314177149380 0.204190942599501 -1.17998351479758
0.288825843503859 0.519079863289082 -1.21557055040269
-1.59784535730738 -0.866498005484151 0.201553228104995
0.324797043326395 -0.198272167704810 -0.196790752138859
0.267445778981957 -0.433530606236946 -0.551420591160557
-0.573295426262421 -0.125673530528638 0.314870253747501
0.576149843209192 0.135993767955405 -0.446416233801856
-0.664045870311854 -1.27815308271381 0.293120753207948
0.677978731043928 -0.357833299419575 0.186046388717394
-0.574861008251496 1.54837472599178 5.872102909254713E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.4361229670962 -3.83624762422780 -1.68384264559748
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.61250982447033 0.258061057838519 8.47333841370157
**************************************************
Configuration num. 484
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155886275078895
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93795848431699 0.439217865846407 8.238547536856623E-002
0.824889992689442 8.96395930858478 -4.076162962208304E-002
6.338788692662765E-002 6.870233433850668E-002 10.7259718049336
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84764543216849 3.97214000004686 0.114493454175499
1.50944271286572 1.81708445324818 1.49449751508050
3.74271260395836 3.86475722888880 2.80197250316498
1.58165970815354 1.79780464775369 4.26323946375430
3.85291920207886 3.98588138632534 5.55141831431925
1.46312211811741 1.90849163628400 6.88904265514135
3.64513896962567 3.85091006013000 8.23442501544445
1.43106648287261 1.93042416669764 9.53042261139854
4.46409291826851 8.74976678195801 1.247068304212568E-002
1.99018804535693 6.29019804576114 1.54630366784047
4.05719138495065 8.23161914970134 2.73600161187957
1.90080162880561 6.20831654140624 4.16948218675245
4.60939826086283 8.81810124122690 5.44863730378215
1.93629197676693 6.21858291497910 6.76442597171672
3.90122444155763 8.19173706923854 8.04561812654210
1.82551502106179 6.25983906745187 9.81760478114422
8.64619796588975 4.62427638488542 0.162644302024319
5.68049083832651 1.75619588552141 1.34604440898807
8.08573800173637 4.03363564559893 2.79402037847993
5.97961373450137 2.17096318149462 4.09241570355773
8.60396560943912 4.63349150227799 5.49251338602449
5.89346397907900 1.90265772375250 6.77459818016068
7.94258590091794 4.06463613870124 8.16365865040621
5.91572836422197 2.02270481785616 9.52292412805179
9.14867171142350 9.10879715737284 0.212844814243287
5.98641014987342 5.99924287548671 1.15852236686354
9.12658054185665 9.00526114519421 2.98704941847390
6.71331338065776 6.80697388362017 3.89965855241546
9.15448499268904 9.21364044918767 5.58737022187450
6.03587554083437 6.13181211430707 6.50550601378449
8.79708089211706 8.81831479385343 8.23687324792657
6.63264546348998 6.72287468107373 9.21690308508092
0.624514339887427 0.940603284855770 5.64274629065956
3.08762911914450 4.82084631011169 1.47079725189177
4.44956699125590 2.98411705743669 1.44824360863995
2.18193607574518 2.59138731341081 0.159335709451087
0.758702215688307 0.914250269096538 2.95669354207350
2.95569599981990 4.65547670932568 4.21247667475999
4.51063150901909 2.96526831856064 4.20622536317189
2.41098837278148 2.55510732633287 2.90001255933643
0.594545669097775 0.863257820534502 0.233999509738661
2.65310721345951 4.67105683042827 6.78989012665563
4.38743632557430 2.97879242586496 6.79899430321283
2.23406081394326 2.57122949317899 5.61059140200091
0.657235681640932 1.31233521415872 8.15418749708363
2.83290372802256 4.70288526618656 9.62876969531033
4.50870103104547 2.99402778595058 9.58816664714703
2.39252763185649 2.61504894509235 8.27956311578177
0.771446872544700 5.41153392310410 5.46429490933365
2.67725174879049 0.413125956666836 1.39138096358103
4.86198479926786 7.60355891040901 1.28312968350167
2.66644445280436 6.91795846526763 0.179251559591059
1.16300243024473 5.64757300946045 2.79026342538399
2.62596003582385 0.338204187234791 4.24493377169270
5.17774683466240 7.83202908607971 3.97727169838604
2.99848140496991 6.98056788922797 2.89863925808603
0.866570746751965 5.27166952250270 0.326060676800133
2.76770892860775 0.482702593659952 7.00269362162047
4.93170974590886 7.73960157848624 6.68856321652369
2.73839743558240 6.88059444982913 5.45717827570020
1.07403337279597 5.49210987466731 8.30816950675142
2.61037502743154 0.399165781817442 9.56908457850073
5.05527974422931 7.80635217470169 9.41312951696323
2.72647138267036 7.07356227115675 8.22425321035718
5.03106187630403 0.931077940539049 5.53640998497812
7.51723675511672 5.02186856074443 1.31774634378890
9.13076868788006 3.56531134789478 1.52976673420648
6.50913731361231 2.61811397066706 0.185487189330389
5.40199464145595 1.02906763909451 2.83826092701117
7.71191465101728 5.30567757294229 4.03728893810899
9.11203727930888 3.49367128226764 4.31715123901438
6.81798618343412 2.99349724066088 2.88721705713184
4.76349814675721 0.955697645377657 0.104408733210499
7.48151148615794 5.19246249187491 6.74355191153424
9.15539350390081 3.69650298346205 6.98475250378657
6.56845463576718 2.87527452596059 5.49452227841428
5.27488729384789 1.04968583490962 8.17848052108600
7.74381931740312 5.26599973187801 9.45365298736715
9.01517522938151 3.52984752822979 9.69572279478345
6.62445256003421 3.08702026977459 8.12207617149011
4.92623551536150 5.29374706625643 5.67359816890677
7.51376738762708 9.23758141583106 0.798965215163131
0.838738539956988 7.73508962496832 1.52384301296894
6.81665558470096 7.04029049258354 0.119578367366304
5.79800187185314 6.12820082844173 2.76471650607050
7.35698812180924 0.921111624966545 4.35319910172635
0.833722218357373 7.76485824426218 4.16205419849585
7.63370270131060 7.92792590236649 3.00725108738777
5.07663634032006 5.11921325611874 0.122540651300692
7.37869966252148 0.816264727357482 6.96428348053946
9.54486603529271 7.96262827910752 6.73580658662090
6.89195860237943 7.11194180848892 5.47174794194296
5.75621755621203 5.90254891812454 8.14820547455408
7.34924693090484 0.938891165478271 9.41220873589156
9.46210832077677 7.87449475003876 10.0229407304611
7.43670441277022 7.76019461695938 8.21558278631864
7.11561060462950 8.29923212725624 0.511560777494839
1.44073863518133 4.55550804920979 8.16333145887253
7.96241780106922 1.01683818378829 2.05069335190520
1.15965120570808 8.54650264309843 8.48938343514029
4.86329390272323 4.62412706939499 2.81122122090145
4.42955874497541 4.92373118396894 8.17461728257623
7.02015209052942 8.70899384611090 2.89814290910832
6.53291967566766 9.07571308803119 8.07552786258331
==================================================
Total energy (eV)
--------------------------------------------------
-740.741811675241
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.751035767975966 0.685984002557087 1.23936429293040
-0.117691126645783 -1.58560299162179 1.85613921515814
-1.85292085489836 -0.727677171224600 1.09386019302272
-1.43735217333582 -1.27984767400418 -1.53216275523221
-0.663825022065014 1.27293085240774 -0.988727894858808
0.216635959821602 -1.81805091211648 1.68433855694935
-1.88435153592295 -2.05780626764721 -0.493792305235911
0.404513270826403 -2.26095640791532 8.127511090757274E-002
-1.81025740343923 -0.722766678561314 -0.269015124445261
-8.251412565956352E-002 -0.659306660414141 0.979528091554042
8.801790147202788E-002 0.812197591892435 -0.579364863891275
0.344431377299024 -0.851689975780895 0.319169233376195
-0.739115456056052 0.565430895353692 -0.667635232469809
-2.04348938513499 0.760198190924479 0.704945637314683
1.03704317917776 2.16308301078114 2.23161664669222
-1.29955949803842 -1.60866973257078 -3.78623968948835
-0.609232236358837 -0.761140195048801 -0.491172266563406
-0.202486206950897 -0.410428367829537 -0.494851646371181
-0.226803538453992 0.910179815776838 1.00611569323823
0.772777643308469 -2.19896633787070 0.883242716010881
-3.749284291087796E-002 0.713228001313898 0.309936482809091
-0.122627887342611 1.50817567899560 -1.85024365869411
0.691532720937556 1.24246868840175 0.439190925878841
1.41985208918235 -0.763588287081028 0.579441543035303
-0.889855254471174 0.562013939527285 1.38257236845585
-0.633839389319820 0.600117236885795 -0.179601061206407
0.160658744090398 1.48429108145660 -1.29270973687599
-0.162311419583735 0.164961864571224 -0.552175070084221
0.514485585983378 -0.517600328195118 0.325685571337038
-1.16381737732772 0.333884708886198 1.24276799493757
-0.976444845119062 -1.13340537759715 -0.872170134488608
-0.218970613204277 0.627378276608804 0.771592921714507
0.352910404656759 0.696420430804675 -0.585100531543964
-1.38279222345659 -0.477192423190019 -1.042953405041560E-002
-0.293804264415703 -1.01503004681335 -0.229538796496800
0.445994503311337 -9.838209041560261E-002 -0.258767351154780
0.409100149751086 1.48600197146933 -0.395535460944914
-0.423773717160560 0.609173731891471 -7.903755808797372E-002
-1.03419639309560 0.613436379279098 0.322548951043099
-0.603231296441381 0.398385788822839 -0.968367803474617
-1.19517259451105 0.983298180628088 -0.910405421515433
2.01549057604507 -0.613448946492449 0.185750663459865
0.813405486295515 -0.275081939777012 1.27078328810481
1.45565460655584 0.550459329201053 -1.71760845147128
-0.908635556030566 7.283585936903923E-002 1.36887743132404
0.831383737243767 0.410323266094677 0.825851850830143
-0.586297447911772 1.23810642085100 -1.20219079608983
1.10524428756776 2.37578028383060 -0.626073430987812
1.22474289164110 0.831414197232788 -0.740765579920861
0.321929786129138 -0.367950952083587 2.56929774618998
7.332448631776263E-002 0.797252646336945 0.140044467442119
1.62241004362550 0.464870788483673 0.399129224879864
-1.77721668639153 -1.10904779410015 1.34237555908076
1.87863178035771 -0.265222756934535 0.347064340415103
-0.451783876976864 1.77285812342642 1.60410531833303
-0.739599714736843 0.392368242700469 -0.726653880029430
1.05662994173948 1.31556624050730 -1.02764955632586
-0.470775470917056 0.291108892834443 -1.88334257629406
0.578409687060432 -2.05902899726584 1.02036010197754
-8.692527540415756E-002 -0.114719874060997 0.610356394641545
-0.434927250243828 -0.134808095222523 -0.713080333884835
-0.116280222620866 -0.260427472707130 -0.911019476299405
7.914279100284589E-002 -7.240878068024043E-002 -1.18831999038239
-0.139067764696970 -1.06444909461121 -0.798328053462504
1.18565522646003 0.314771830630351 0.550576935829330
-1.73142172147476 0.245685659813652 1.51014728160463
0.572721978214622 -1.27247813149403 1.57757298173271
0.591562566797790 0.484705102204943 0.150554553042511
-0.135580296349402 1.11803909616546 -0.214764513429217
0.266703127210941 -0.942494809689501 -0.523470399077969
-0.601084926522228 0.382798124112642 -1.25965137744975
0.230999683616613 0.320902627035148 -0.613757370034562
0.245274455382530 0.439969122339863 -0.909547225307734
0.929724427010544 -1.87450018317029 -0.143586529332685
-0.924568188933952 0.556472460075054 -0.749117219638947
0.116040638989043 -0.514946316030176 1.61282948346946
-0.231524270912682 0.186648762548289 -0.412024669027895
-0.980746606972239 0.700402258000942 -0.602173765445545
0.257407684816503 -0.113662244609532 -0.784018957589960
-0.295058661998926 -1.36987433139324 0.798971507295000
0.920949189971627 -0.566918356643907 -0.145523099931425
2.11248886452566 -1.82348102665371 0.366840320266249
0.231158669917360 -0.246447003923014 0.666355278393255
0.482732426041785 -1.00352409359350 -0.765349581437139
1.43053779922029 -1.21711751952241 -1.40943535859954
1.16321473923816 -0.812887737663360 0.452334413389546
0.717570127841773 -0.883183981040659 1.89063898859403
0.186582881389677 -1.38072325044241 0.109680309359122
1.35748586206007 0.689691094733107 0.183573839370974
-1.24829714820502 1.00921841941315 -1.93386568537569
5.893259999550218E-002 -4.631861090388951E-002 -0.278668244006155
0.440377296990602 -3.177683057879750E-002 0.333953099264786
0.837663913250609 0.673250778040229 -1.29677551611130
0.207266096714534 0.400242310572768 1.18661870585854
-0.506497265957264 -1.58920694147796 -0.933312529241986
0.252015550263870 0.288710732933179 0.614968196814036
-0.223336490213733 0.545059002470662 0.182718678871359
-0.780713123331680 1.20738159846928 0.515564335735955
-0.912742981787961 1.05596437142014 0.130022074732107
1.36522083887306 -2.965705616738851E-002 -0.270811964232712
1.22517076580365 0.782793295030702 0.375576574616002
1.31449791711450 1.13239642684027 -0.213140987869489
-1.19226740016590 0.847535427494210 -0.329016959706092
-0.284277024514305 -6.562368032180217E-002 0.498211308854213
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
36.9062907850011 -3.55606428196200 -16.7362178980431
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.15304778794008 -5.09687839323082 -6.08950722229431
**************************************************
Configuration num. 485
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155886275078895
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03874502597232 0.370515138218462 -1.413818845408489E-002
0.817046130455242 8.87715823612963 -1.333234379420753E-002
6.303404522549877E-002 6.831882651023465E-002 10.6660976508368
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83197496240195 3.89884517487048 0.161322026555152
1.56221028799284 1.62474653855084 1.50482713720058
3.56241466148276 3.84652270992021 2.83881308229579
1.61687740844210 1.75151649207841 4.17317901486168
3.98624101496433 3.99765250008768 5.43982502027991
1.55346312822023 1.85343471022317 6.79342931035124
3.75371057897989 3.83838363379233 8.13976253561273
1.54817329756630 1.74066336702715 9.47260963073416
4.51245863219898 8.62086755649059 8.735943231387744E-002
1.84818343560399 6.04404162351415 1.52181173947567
4.04129102606190 8.13381099142219 2.81205864089623
1.84615249540436 6.03413491726352 4.16396372110627
4.64319539300144 8.63398492067368 5.46913963310351
2.01237739994475 6.18553830128532 6.72158125452186
3.98475130003485 8.17363053420640 8.06193860833793
1.81761050943028 6.09493727321896 9.64071738649997
8.65558032648864 4.35598179719636 0.204089836805501
5.82010868927584 1.80348113758814 1.40964513108072
8.23803766297038 3.94977539717628 2.85781092201678
6.17822007538863 1.94941364182314 4.06183518226394
8.73562787804358 4.60387966264110 5.43779270754257
6.00455028820305 1.77533568428347 6.60473211176583
8.11219386137576 3.99815023041391 8.08264275984385
6.08417900039106 2.00881988780742 9.43237424694883
9.20002092242080 8.90310410046012 6.606845048673504E-002
6.02121547566051 5.90742390667004 1.19330330754536
9.07150331229093 8.84500094832380 2.83044316955167
6.65048415375343 6.67959247125376 3.91540373588582
9.28218736588162 9.00143498194028 5.51358212206283
6.15811950508810 6.07923816220937 6.42911977876744
8.91601485695123 8.59005719776661 8.09376398094148
6.76378640411190 6.55512587217706 9.13965846302960
0.653606637743052 0.924945844844371 5.60964721271560
2.77910387131303 4.48035169304093 1.46789951937504
4.57495010911521 2.95728613317563 1.47594860721442
2.27038806132183 2.33027670982581 0.125530329242713
0.731279730312577 0.951749216171917 2.95567348128902
2.85911989346102 4.56855756252250 4.25445191407451
4.48269098668013 2.87184486393260 4.21018460286014
2.38256617205830 2.50374089485888 2.85789265356435
0.556746774219081 0.843723002397415 0.135074051785614
3.05150168853367 4.74928916855407 6.71338740590145
4.55209028361311 3.03613028104253 6.82899580028258
2.28603408525377 2.58098042286234 5.46708896408931
0.746638591213016 1.25069854883251 8.11153950913654
2.83224638730976 4.60318856695139 9.56151297099118
4.52834397742649 2.90539469298674 9.51827454089806
2.36211007627430 2.79354258990974 8.04042834568112
0.958226213063260 5.27587648949507 5.53982709858574
2.69832957009461 0.253237832542372 1.50399734629540
4.99474476093238 7.41176107126899 1.34391323764331
2.73510945351617 6.63014571817822 0.174355981406756
0.988205023406553 5.39803312338779 2.83167837812235
2.69315890845890 0.324526022475505 4.22669703057378
5.10385511611372 7.57229068670380 4.02812208342066
2.86046705145552 6.88287209877720 2.85318256726999
0.843876876000138 5.17424244523399 0.230851204923882
2.86989464362440 0.468714248701357 6.86395859538841
5.00706241906671 7.51051334983859 6.79870486204285
2.74704003788687 6.91227917433170 5.42284826056302
1.07568449767746 5.45194602976831 8.13338172946565
2.72165403806441 0.396198971496482 9.49530595543378
5.06593838746757 7.68730515518642 9.32498723951580
2.76577195543353 7.04674690031072 8.17014298463363
5.18307184063437 0.819556037350382 5.47305426833605
7.50162351341657 4.84578858114471 1.35944778515003
9.25608821803920 3.47443819587901 1.53819487080026
6.57332709752006 2.67757998866019 0.182966461680047
5.40970414500442 0.995585020255927 2.80006452938729
7.86810903344687 5.24017048570916 4.07920613822568
9.21850493711600 3.35430816605570 4.18393426579856
6.89770546319785 2.90698914165457 2.83884278340563
4.96210185990168 0.815810774840452 6.447898029903734E-002
7.62798007443320 5.01893603381380 6.74815725049661
9.28622364084258 3.53823216383873 6.84482206098783
6.71488264576733 2.70508300603616 5.42968409936133
5.50937616655328 0.937810854760140 8.14719114298337
7.93860818321009 5.27397753147699 9.22136833355871
9.15138395734012 3.44371652315138 9.56345476133973
6.79672707522083 2.98557083326262 8.02380587906413
5.30364461618852 5.17724323449886 5.35400592107931
7.72727456108123 8.83892694146304 0.938511912173128
0.826594664788404 7.70388816186058 1.49350434847543
6.88203627375131 6.77839909926052 5.331177140222793E-002
5.95555892680863 5.84942560365478 2.79338553189591
7.53003727917261 0.798284284077112 4.31548677547232
0.772139511838524 7.61855311293737 4.11773857614601
7.51007967463790 7.84737353425813 3.05532727323426
5.04489368499117 5.04635117629383 0.304652237598247
7.47661060171023 0.777995853934337 6.80893477779708
9.57377736484406 7.69702670656241 6.64066225515244
7.01599136402745 7.07487173048627 5.45579209278874
5.97912421691080 5.71648980663718 8.01135602234364
7.56134947341246 0.812423252604454 9.40173274008277
9.56656068070703 7.68269611332215 9.73555978788164
7.41488848523333 7.74264761798604 8.25364442902480
7.12438370552812 8.21985251746707 0.518014466651347
1.37864454716440 4.47676480253213 7.96586542717066
7.88236936026245 1.09183621817381 2.17774089031454
1.20869536326804 8.58214503769708 8.18454589445622
4.59129191277718 4.65823597333770 2.91167461121998
4.55598547545244 4.95233078155695 8.59179747745010
6.97748749992695 8.78878296513070 2.84464113541449
6.65459249778758 8.79587675578616 8.04114847281133
==================================================
Total energy (eV)
--------------------------------------------------
-740.783892018470
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.103682950501045 -5.153020413301856E-002 -0.407384494362869
-1.55610549049451 0.661273704879658 0.840583601428411
-0.280968209096348 -3.64598010702072 0.166686719742078
-1.78563566524441 -0.389712768636380 0.807089324372409
1.06111352357330 -0.280543732933301 0.528808380567973
-0.577053223062439 0.391701834728884 1.37301514043362
0.248803238461949 0.481071109879037 1.05603207859675
-0.968898085159183 0.769659227320703 -1.28598221660343
0.819773374809403 -1.81137286082656 -1.17172477682148
0.148762392682782 0.234020265904345 -0.424406776076504
-0.981866056206998 -2.30141905373379 -0.592352309370420
0.588411649504309 1.57714556948764 -7.740618697892833E-002
-0.229832186390326 0.211790450630313 0.201040576827121
-0.862298760552709 0.480343563073219 1.31261893685508
0.693849937432479 -0.352400097953907 2.08122796674753
0.572605112695977 -0.615949904441790 -0.652174710999890
0.671842573696781 1.74665860150727 -1.23434571577172
-0.848311939193160 0.944596986285755 -2.52325478239037
-0.405221982193670 0.829376668319376 -0.519097149191286
-1.42269428568459 0.983384766481803 1.09835480879264
-9.136572983515867E-002 -1.76328501734659 1.22022636923690
3.242553982971158E-003 1.71292002962952 2.87178254077318
0.568852526275944 -8.964496725908633E-002 2.174613703380743E-002
-0.158956160674445 -0.708433501133198 -0.544502374194880
-0.148414177900161 -0.400169548079027 5.188839393215578E-002
0.384744783894931 0.556975598327962 -0.230673538790892
1.48452284064472 -2.33655027907426 1.67939357062001
1.38960292820472 0.486668430270336 0.328619157919268
0.949703653695351 -0.573993587588669 0.284605314277055
-0.563876658150556 -1.23032445103184 1.98065640348980
-0.809114513321840 -0.305104221062455 0.589444122831633
-0.907342357394792 -0.393503846305635 -0.126071682641275
0.491120005064929 -0.417510217144588 -0.770958785024235
0.473414953110706 0.645749080566175 -0.231037223748862
-1.68681614814177 -0.678582009247652 0.338162134553253
0.737718816734714 1.08178541110625 1.36024147172363
0.472823864220063 -0.416226257146896 -1.61574724360706
-5.536469100974829E-002 1.31423088562164 -0.606561644162198
0.928559794724661 0.368527456437150 -0.280841538589809
0.411588043245791 -8.664229834559897E-002 -1.20459447111234
-0.305885110493365 -0.124067465862767 1.03210896787569
-9.181448054407930E-002 0.967859918721742 0.537174641828325
1.26379523345982 -1.01679793490688 -1.26254535225995
0.479061681815199 -0.716011489228670 0.260254858487029
1.11670538271342 1.21617535286743 0.668602302479427
-0.219763218337175 -2.019166660012726E-002 1.00549108815347
0.294941760578235 0.357168986419515 -0.431126735260847
0.806265069374204 -0.510719752854924 1.52852809206648
0.145565814174625 0.845685275465538 -1.12359816041973
0.552643432425667 0.432110612941113 0.164924925567505
-1.11959073649976 2.51497638677459 0.589115826668629
-0.679187191511842 1.01811729980929 0.633844179259380
0.104083593062733 0.795076107176791 0.325087199488175
1.99879275746346 -0.730243404220425 -0.466370591921604
-0.301714654141457 2.09844592601468 1.42159613497119
8.146820883843159E-002 -0.298560419106973 -0.436728777042129
-1.08121580249918 0.412566722213813 0.473130647329587
0.138205756596150 -0.207041432277555 -0.642774012180518
-0.235106674734466 0.739499764804169 -2.07458269279797
-0.387864863390413 -0.790126003484225 -0.227722206171465
1.08147553786698 -1.40348855381020 -0.901248757648456
-0.621826395599961 -7.927542946551461E-004 -0.849774582303500
0.245288953777704 -0.128671188629325 0.419996463229536
-0.426699184359832 -0.906240698884645 -0.851938451578223
-0.914609280256676 -1.02075159000772 -0.310477913766906
0.647808379698378 4.003448559096406E-002 1.972815359841510E-002
0.412907282714189 -1.78901709659168 0.511696184417681
1.31758761267877 -1.32126529907506 -0.321638724703040
0.510205588883859 -0.128759907029917 0.572397849433289
-0.129427755706313 -0.984419725718609 -0.537389859879324
-0.975978111155321 1.64887451701304 0.159709798536567
-0.224958036369791 -0.458814134487322 5.486326545145476E-002
0.166081728357008 0.647165162956390 1.12401786188172
1.12909729593555 0.176094313161437 -3.17096626347336
-0.968377864005419 0.889493766278736 -0.793923341190810
-0.250740899786313 0.607600760994492 0.369016114279179
-1.56921875160193 1.84437216121674 -1.60753357687502
-0.441871815428573 -0.927421856718807 1.55207778009884
-0.161141683344912 -0.533541755834764 -0.639743217891872
-0.220009211155394 -1.29008870764805 1.94737152458516
-0.739096283843788 -0.230996095725722 0.607767469359907
1.02658947165856 2.53958280278388 -1.762212481671531E-002
0.141738031322497 -0.851605714968919 0.864484778635206
4.110137966157568E-002 -2.619269199701942E-002 0.450807721935148
-6.246199699166281E-002 -1.22848972587112 -1.26135503945539
-0.710603758996558 0.420730321221112 -0.960929050619853
0.320327534069346 -0.515226746845292 1.28301874791395
0.518571890092178 -1.286054013115774E-002 -0.627430579804026
-0.668629980784636 -0.627396585171372 -1.15339585826288
0.130864295744822 -0.939327059858250 -0.688599528323086
-0.320981305937894 0.490649007352084 -1.29340212840516
0.307963802192558 0.177179569969725 0.376022364537057
-0.575181780973887 0.964404393286191 -2.589408661133485E-002
-0.440071296938500 1.04218959460684 0.708547801573835
0.136804329572464 -0.744662080293539 -0.532206949754684
1.47277433551124 0.150439562989047 -1.03817991642750
-0.788698745667819 -1.17852810609472 -0.817984953551727
-0.560375580664082 0.894362219486260 0.768117042732451
-0.730298200212538 1.89061247340989 -1.18996274661143
6.638604767711238E-002 -0.872932843423032 0.200364497192258
2.11607948655190 2.12264062672734 -0.109292394845244
-6.510032010893409E-002 -0.688065322523768 -1.19106119695695
-0.841087794290220 -1.50914027828982 0.333716349600948
0.184264522175821 0.166026796490506 0.903200345200972
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.71638476669201 2.68737502905210 5.81072726462316
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.444098079428556 -11.2432515641355 7.99055609290583
**************************************************
Configuration num. 486
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155886275078895
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03013178817229 0.321934995135391 -8.236090752551668E-002
0.814587962392021 8.85264082780370 -5.119025292798526E-002
6.338638736181416E-002 6.870070905001498E-002 10.7257180610296
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78459367479593 3.88517323990773 0.125283059584698
1.56454209195311 1.66427195389707 1.51384784439357
3.66369945332435 3.64923252621096 2.78643297151230
1.50349578229375 1.66427347555010 4.19438599458314
4.00167575204926 3.96608800947547 5.43712306024328
1.55913620887011 1.87963211790417 6.85483662693651
3.82918454557356 3.80068675780359 8.21539486397708
1.45920785799016 1.90293383259793 9.51085755828778
4.37748402819029 8.58883427503253 1.000639835218752E-002
1.89036882371375 6.13335822583583 1.50460425125519
4.13628667129760 7.99252037279432 2.76224593835700
1.90188331919705 6.05096454881066 4.13691284234988
4.64957988677917 8.68394999245333 5.38939922022022
1.90969760194428 6.19589624910815 6.74535839271766
4.01858426899747 8.15634690539642 7.99298578477052
1.91537175476486 6.09713244638277 9.67696528076490
8.66445739538234 4.50291515395427 7.695519630984886E-002
5.70844029159651 1.59230778619022 1.23715575474585
8.12497694488586 3.92610476411129 2.72457183706354
6.05376061353140 1.92932851757256 4.08311239017397
8.65958644441746 4.37330153446619 5.34668584488858
5.98473290738740 1.86651481158507 6.70601106260310
8.14840694314409 3.94321541754494 8.02791141719289
6.10403277474214 1.89675196215296 9.51668614002933
9.21965233498807 8.84406008072361 6.856974683916424E-002
5.95971866468370 5.83410082394584 1.17838654344440
9.14379857196539 8.69517493459523 2.85202217032122
6.76392269883912 6.61817139081894 3.81772996705608
9.28092801351479 8.86466852785808 5.52745364990404
6.18536559515464 6.04609104561747 6.44310088127479
8.87353795188636 8.53580198529526 8.14265564881103
6.67942777388762 6.55731124068460 9.23211679291326
0.719537612201796 0.876894865019119 5.57374678005007
2.88239571097407 4.61701885924538 1.43939884430411
4.42580510453258 2.69790825615954 1.42290842721625
2.29125247205513 2.45722811828889 0.159940051682321
0.821270344544684 0.829425042340114 2.87555863643536
2.93370756456654 4.58460518900569 4.18824453452647
4.54880884001726 2.93107688610043 4.24744745758492
2.41621517363895 2.51830975638768 2.78759375423527
0.504322966682493 0.861683991960294 0.256589093418515
2.95807307625599 4.60876842403138 6.71886008613975
4.65887564007299 2.92364077062063 6.78175167321312
2.35556246199288 2.45827075974930 5.45234473151365
0.747109851832386 1.34529255033841 8.14756857128138
2.86483946414261 4.61331979745546 9.60461734215243
4.62535103771451 3.04133936414870 9.58241520156656
2.42235106886270 2.71609258044524 8.13478630521601
0.843018632725914 5.30198826248942 5.43609840940092
2.80015186991896 0.327847476806741 1.54793805324186
4.98468728816264 7.45257092558627 1.33388935078098
2.66539019832991 6.81610110595777 0.185400825341443
0.966167385314873 5.55990669960849 2.80142592743951
2.87286239477721 0.382252548242708 4.08575620256053
5.15120099628345 7.54874693302453 4.07764716897612
2.91894067920209 6.93416422589181 2.81365262246648
0.850658958530606 5.24802778947995 0.240046072752292
2.75183594506958 0.373008495483450 6.84112015609593
5.06733450040346 7.58688042838829 6.66919621124932
2.71486965581918 6.79585451539521 5.49315925239936
0.953614045782516 5.40822090376213 8.11617941277575
2.65555576473138 0.423273889660565 9.44114124414516
5.02667941008879 7.62462929984275 9.31781200200481
2.78820442991728 6.94014554143591 8.16116952759317
5.17887746170342 0.833948622100809 5.48231941005918
7.58866223664229 4.98446950783514 1.30491365133521
9.20048259879094 3.41164117062234 1.43014291381499
6.62293458664039 2.59683487480528 0.215542091091011
5.40607357893861 0.874091378330282 2.71113290308699
7.78041420848292 5.01299427147232 3.93791526080384
9.21829070848786 3.32118888744269 4.01521182610589
6.86575704966522 2.81941768999243 2.73023509881872
4.93486946036881 0.896682399623610 10.6071783048362
7.59143779184559 4.97962745847678 6.63113450506645
9.22329508034677 3.45661486727487 6.69794086016026
6.82623642643629 2.84017288575885 5.39779904275971
5.44255778437512 0.914869294786525 8.06260192207631
7.71590483406778 5.07929388031309 9.36765631438771
9.30996865977801 3.60034256674151 9.45448391519578
6.85264291164790 2.78176229234733 8.09009013634295
5.20522773189963 5.17647741853351 5.49985661133783
7.64892889711833 8.93120701219641 0.814402136801875
0.752724835484045 7.59456581876162 1.56123336645607
6.74345738892817 6.81389203467271 0.102277839739051
5.94544244658584 5.72993317791852 2.71760688861993
7.44685082996215 0.645447556948101 4.38648379205488
0.788584633970461 7.60320605137321 4.22019454973482
7.55602557464663 7.61209190235485 2.76192467480098
4.89783984929166 5.06805821555084 0.250406308128800
7.47786646806353 0.740842889223291 6.88387599857028
9.58294354558310 7.65011018777111 6.58513588675697
7.10692455733339 6.92916173619784 5.40503242173103
5.92785069602619 5.87357905556223 8.02292616191542
7.53133051965568 0.820754192847854 9.45174098673089
9.55616214691845 7.64087287694075 9.61008792017996
7.47343072481063 7.58345327135294 8.20420342969973
7.16220073166293 8.01999730908575 0.636025392342030
1.28771657147588 4.38010451376574 8.05246238100872
7.91112299616019 1.06605977448062 2.19364015091949
1.28094879755829 8.46807433798937 8.19060274434967
4.78938674023149 4.37431677396268 2.86528508690470
4.68728380969866 4.92407897195755 8.11787034525582
7.09120890177114 8.55428392367446 2.57726877679952
6.71768733552695 8.76062746865206 8.17657450400624
==================================================
Total energy (eV)
--------------------------------------------------
-741.147198030751
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.488423890245035 -1.45422073662437 1.63555054325667
-0.587583751250519 0.467315132942578 1.01410680153393
-1.10308848517154 0.225389101860628 0.167363981483460
0.811280073809544 0.778226656890708 -0.432937629862041
-0.867310928854541 1.46445812115514 1.84585473161182
0.741367097395979 -0.387308189665525 -1.20119291038821
-0.877339138209382 0.330157187662401 -2.05628825848689
1.46335349337979 -0.282969633067584 -0.335382983494212
0.713566670645428 -1.05803863326331 -0.975390936628398
-0.470155712281919 -1.27917095391318 1.47294660695027
0.316008980959497 2.02458701605267 -0.144816784640167
-0.380545845368981 -0.714181819618309 1.21475368173585
-0.151183766703031 -0.379324770718327 6.945492195212725E-002
-0.851871664740154 -2.52332935105369 0.694203683456762
3.026210529329498E-003 -1.00968895421229 1.69139863253037
-0.751665118610438 0.176106719267764 -1.92835115083316
-0.286712346598892 -1.42223640725418 0.399105314962437
0.428300968024603 1.52159773392230 0.465608004482016
0.451053523027549 -1.50974007599610 -1.42454551922414
1.26115546417484 0.704083178191397 6.318065990636036E-002
0.494359217056773 1.16386079659661 -0.924074269308005
2.25107250831360 0.329513316489605 -0.622928887782226
-1.33633153883364 0.106908672008478 -0.123901950366439
-0.272855416870300 0.516396431285619 -1.26409669241395
-1.37821339541797 -1.11559204186492 -0.618733630573634
-0.276490386525357 0.321535462942111 -1.76101552221394
-0.694477765699714 2.09747816353321 0.159068440282444
-0.946751043676016 -1.27930475917215 1.33462392118511
-0.679954106656970 2.06527411806743 -0.517953112322733
-0.682715186441602 3.678440786884785E-002 8.671733136227314E-002
1.97918228292281 0.864986499290756 -0.457014347822049
-0.512821890962018 0.166930185970243 -0.492846341447579
-0.942796287830332 -0.531809578801280 0.104409408322323
5.073466249852232E-002 -0.469046507503194 0.693063683790392
-0.835409273977165 1.45523468297673 -0.665901646375728
-0.950695718602258 -0.838361111523697 -0.721110507236809
7.989574035451759E-002 0.452070482453499 0.343890505476404
0.295760276735111 0.710494958785363 -0.812577257755762
1.03721387202492 -2.24226602150961 -1.03763997154626
-1.71443514173742 -1.08336247064911 0.702799232883161
1.28374622659513 1.21940010304769 -0.708921044625978
-0.189873896873192 0.598801055208116 0.450049654893247
-1.01922293608851 0.649173206363622 0.480086526554402
-0.374106216730175 2.402129352135466E-002 0.539799039175653
-1.51703218763796 -5.962702366392073E-002 1.12063319289152
-2.149279873799173E-002 1.04943940908424 -0.403273892842516
0.132034400343517 -0.679299141657937 -1.18730219499975
1.44179418333387 0.645025057651611 0.980808893422495
-0.144477281876017 -0.756921902461752 -0.265814185764602
-0.348386271752161 0.217207277611613 -1.72939314847838
-0.519161891552339 0.678367178435123 0.259183227342162
0.345643926807331 0.420169551334704 -0.909942220185186
1.02590102252893 -0.221961523725482 0.362611024472629
0.147117613901322 -0.657206301609020 1.10962536072921
0.814358137097209 0.259130121374889 -0.624234779225497
-1.45661436662718 -1.56179331666064 0.146355145296402
0.816559117823096 1.47988097311805 -0.588157192689137
0.288928505400026 0.960894341154828 -0.729551982446695
-0.366938241278407 -3.298778110033224E-002 -0.128658521237877
0.848246754101415 0.781358975370088 -1.99545398534733
1.96655316056656 -2.46096330235008 0.561880203722350
-0.160196914451507 -0.303950720572937 0.856954869573255
8.521402891851210E-003 0.536379086782587 0.847213756323954
-0.130329463971557 -0.483808498710569 -0.227457525269662
0.637303156821650 0.791158883147964 -0.471698180392983
-0.282270423670618 -0.902032822995719 -0.230372736842998
1.262210146471773E-002 -0.407754789621191 -0.345457141857045
-0.267809592018727 -1.59118209383772 -1.25339387599456
0.531873573229405 9.928263012054359E-002 1.38814724020973
-0.486551348952233 1.84316590056391 1.27503481414047
0.145287796247593 -0.355893924744735 0.780479444361644
-0.629162922918353 -0.489695729552674 1.20538187044324
0.274932147123552 -0.329917694900283 0.989953943934805
1.04287209087783 -1.21063477407629 0.775392673435350
9.106675301047144E-002 9.952347790822207E-002 0.544295930376790
-1.65403410344810 -2.27998746618727 0.433845733920998
-0.610603220080468 -0.220205059685648 1.99823297152352
-0.255689933670253 0.404951698968256 0.506298175126515
-0.554218386225408 -1.43727917177675 -0.193812058514221
0.860994686124839 1.77191928310617 1.04876260045927
-0.326658997757147 -0.515907287457571 -0.229104485495602
0.370846848307078 -0.393998612790618 -0.683671301777859
0.230391350343285 0.123249751026391 -1.52661987425710
1.49913953353692 6.477281178050473E-002 -1.49591555723218
-0.505110077289809 0.754814930649918 2.54751095036754
-0.606266640579312 0.332979022074677 -1.31448387247273
1.12799343277892 -1.08682675776141 0.233603884818738
1.29386086535248 0.894413565261059 0.464948017139667
2.36314560709675 0.581619967973590 -0.243120704767414
0.604375402801987 -0.992096014722527 -1.53295364808977
-0.318627684691442 -0.538906482072816 0.213875070780611
0.321418039272382 0.630421075550688 -1.25539204616726
3.783776828645977E-002 -0.759246716457095 -0.437001993580387
0.410167131690215 -0.500713975335685 0.263330867137526
-0.153660109755595 -4.655225510706401E-003 2.32722515577559
0.522821874533449 1.16695079391079 0.605342604144760
0.206251393252537 0.585601327965897 -0.458876560122018
-0.331519227928702 2.61676342429224 0.129890879482587
-0.160605328145290 -0.683916011061763 0.303574438547263
-1.14267168311462 5.978452926654555E-002 0.128704498475382
1.24039967338647 1.56755239455227 -0.684922430669897
-0.732427156854208 -0.837477021272912 0.559676463166714
-1.23376193724125 -0.481251262916298 0.633382760255285
-0.781017012674995 0.927589054342018 -0.880771955784615
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.2838666547122 -13.3476913214706 -23.5138372473555
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.0011411692634 -9.64483625901365 15.9568642588945
**************************************************
Configuration num. 487
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155886275078895
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99144410171577 0.311468032800970 -9.889304610449248E-002
0.813833152315399 8.84569441407902 -7.288362981688726E-002
6.360127525932215E-002 6.893361317248507E-002 10.7620796064548
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79657559780264 3.92342328341055 0.112167061573939
1.51280954957953 1.74083268506618 1.48812869358923
3.66686734293022 3.74022876972319 2.85121936628459
1.55368400469002 1.60500068553357 4.20812570015420
3.85773170902924 3.91341858095296 5.51401221672981
1.47455179568355 1.83864705221443 6.88732645012720
3.71390965214587 3.78269149615251 8.26000266385285
1.54731214497186 1.81669777562837 9.57945745577624
4.36107519720287 8.41248977663617 -3.700784804889037E-002
1.80650287034465 6.12425521019136 1.56070713868929
4.01975052348220 8.06131530979442 2.68799710056913
1.83344214001819 6.06349122009039 4.20748124611580
4.61727724175083 8.63648105778308 5.37830395623670
1.83909793830458 6.04178666210960 6.81049096998670
3.91732166612999 8.14120872601098 8.02091211614545
1.87792988272892 6.12764837572831 9.70045354300627
8.65364443321574 4.36181999277611 4.904274169264042E-002
5.57342253154132 1.63363627487080 1.22312119588573
8.07038213257220 3.87460291726769 2.70136906870125
6.09332704168134 1.88956251262010 4.18114627388891
8.66229983987118 4.43601387598128 5.31963344951524
5.96506061494392 1.87539772811169 6.78370807720992
8.12750522354029 3.93585387035857 8.09005951206679
6.14824966822380 1.98867384059884 9.48107278128849
9.24318196778398 8.86375350088741 -2.963395751317790E-002
6.00518798134592 5.91443154376920 1.14302408001355
9.16594579184403 8.82643439400927 2.75593389962928
6.69964568680959 6.55205261325324 3.80401276320803
9.27942528541583 8.90974878625451 5.42928287331997
6.13089978262688 5.98210816876638 6.37983722633956
8.87313135147827 8.59425124295517 8.10569605027139
6.72116896550347 6.55995572744328 9.14656778929069
0.651903006152031 0.970140106209079 5.59057217094671
2.76803904322230 4.59671573463380 1.42124168878471
4.29971526410624 2.73771988716894 1.36601974883775
2.24704148371225 2.42000142348921 7.746612550386411E-002
0.750960959509913 0.862539730131834 2.89891640786521
2.88841166431049 4.59891887301122 4.13062549395382
4.45988005047557 2.95112660837249 4.13371946900737
2.24710502147744 2.53088253737440 2.76490592480356
0.518731333545531 1.01871599209917 0.153919366511356
2.89690174120907 4.56467205401485 6.82066345469471
4.48465703871129 2.82551642850182 6.85963816495548
2.28912113915889 2.49077372899842 5.44867145142396
0.782743017299215 1.23327426860294 8.22143681107239
2.86741442451849 4.62540642591839 9.60355694522646
4.56618151070922 2.96008125285250 9.61590954245329
2.47013311614239 2.59671373099271 8.21797121462378
0.914600244530732 5.21677122147338 5.47208640989464
2.64978116398900 0.264455449022460 1.46078052557584
4.94673698801641 7.40032980997088 1.32212031128807
2.68367528505338 6.86105528087328 0.146267332899081
0.933017128528250 5.60702513082746 2.84598845511353
2.69703422647423 0.235168688326030 4.16722316307223
5.19963584993493 7.63614094678959 3.93651322466826
2.84531036722453 6.86145496542362 2.83186124704888
0.784333030633326 5.31892120952851 0.222410076311376
2.77430399318893 0.425758347270873 6.91286087618493
4.95592104363705 7.51176015100394 6.58196049884608
2.64706971961553 6.70554268871998 5.52543822840944
1.01547618884543 5.35211854713312 8.26773407838583
2.57658508367111 0.285433599109083 9.51747354419469
5.07430762144980 7.56573755437038 9.38855940311125
2.70944243261953 6.89658010744612 8.20602695378605
5.09726037589370 0.877922372624600 5.49579425152871
7.52893862175250 4.80688191249337 1.30316954153685
9.19170486307213 3.38606746514651 1.40687297199681
6.62423938790464 2.40230243159051 0.203877863790599
5.40639017616262 0.972425174643070 2.76865634177518
7.71369707130636 5.08518295001842 3.97731489702575
9.08899616723732 3.37334873942216 4.04644834059449
6.78890511654282 2.76102652442364 2.87162767732082
4.76608038583595 0.689952124825374 4.302103945737726E-002
7.60297910856351 4.92272161377212 6.54042415847227
9.24564630867271 3.45582399265573 6.70946666205526
6.68824752203874 2.70984182391515 5.48423312204092
5.45989020723876 1.00980935982807 8.19523917975478
7.65749270619028 4.98811668354274 9.39033687775007
9.23535160045954 3.48317343865708 9.30399939832223
6.81184622987187 2.92726296314487 8.18239683422240
5.05281809362979 5.10987717353652 5.51211112096365
7.72725296517624 8.91924438617556 0.723935005328409
0.933679370132676 7.70749243981359 1.49477723180823
6.93408945194443 6.71139360242996 5.630410267313642E-002
5.79327873986580 5.82438835378362 2.75006494466737
7.47220553528859 0.731286377494891 4.32683939778195
0.838838871040276 7.67165321417529 4.18645247049405
7.68458162238656 7.62464176300441 2.93518080497924
5.12619019124012 4.94520406489602 0.122045589167008
7.43258484019313 0.690279571775985 6.82384095280912
9.54585954191159 7.63785349753641 6.64976891618026
7.01624892829302 6.94801192459923 5.36817160848605
5.99003954125072 5.79481773080471 7.94467170756890
7.56549757102478 0.866552756178358 9.39486944641120
9.44288425753617 7.61482816984499 9.72572885341662
7.46501489988100 7.71340093750266 8.27495415468908
7.15374871774654 8.20301994034247 0.439973512559505
1.46855088661113 4.46914341361812 8.14785554710205
7.81335222327125 1.08821803640055 2.08389792633442
1.25212965440926 8.33700905813473 8.24342883179832
4.64341705796528 4.69241193522512 2.64781110752226
4.70533089551086 4.74341513597524 8.18976254442135
7.22488895873343 8.51776040641383 2.73891072148893
6.51906068461576 8.79942000133573 8.18122251417432
==================================================
Total energy (eV)
--------------------------------------------------
-741.706172973401
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.198795732768032 -0.771673152892216 1.81068060066183
-0.492862922088000 -0.575043129703743 0.176586530365982
-1.46653676329024 -0.531041766068931 -1.65464249107300
-0.171846610196936 1.80976464480414 -1.21629898452051
7.036073008294164E-002 -0.457005099268623 -0.856815339967772
1.59512148615192 0.674714674016867 -1.612249147020556E-002
0.746242774144219 -1.38270999776441 -1.14875679235255
-0.593526345542989 -0.833576463567281 -3.27629819152245
-0.478507784032659 -0.317030702403831 0.604908877612594
1.37097100488011 -0.142758158985373 -1.01434547646025
0.542222569470466 -1.00849925171064 0.380592888630733
0.756227792547429 -0.185103257308386 -1.13120004524117
0.761817373305218 -0.139709504072461 -0.644113728619942
8.586760487541491E-002 1.16311178495035 -0.680124174586467
0.210659845497104 -1.64332265736930 1.45648068673785
-0.340473414730304 0.889446917431217 -0.113178683044672
-0.135081000583108 1.13591471468984 -0.418513718786264
-0.380204948880933 -0.567009110063026 1.85756229848772
-0.937699220979601 -0.579798415969417 0.794945522901971
-1.15400565436530 -0.219344413459622 -2.32892929806083
-7.518820112148217E-002 -0.681333724825904 -0.431455932442029
0.132560253775674 0.266438923147851 -1.47486642202965
9.322439401148777E-002 0.750307013364243 -2.01782769793631
-0.593502437196295 -0.488745729917687 0.178610527851618
-1.15024488816970 -0.427337671533742 7.882653745374293E-003
-0.939715422822274 -1.15316962761940 -0.616521919188367
0.665978511635138 0.118117872571223 0.653222320093828
0.999728190469364 1.44869746427620 1.47083019317960
-1.23633413290826 -0.766492640939332 1.56152730201156
-0.693687420672632 -4.843218537319147E-002 -0.982009995639656
4.943767826171164E-002 -3.143127551351771E-002 -0.319931683068676
-0.696241346238985 -0.470460811085237 2.29534445362332
-0.167845633860250 -1.19072984401730 0.239462629321744
0.799734676114530 -5.274118023035443E-002 -0.458207816167200
0.192172089774868 1.31533813981760 0.375370975635091
0.785102121329324 1.07759256758217 1.45349091859942
-2.500989471883930E-002 0.287075446968814 0.284560178069797
-0.261537210206070 0.655066212849540 1.37566337138964
1.22486459400492 -1.28538547821315 1.60062883364239
1.46590227908049 -7.692867169327899E-002 1.93294630117151
-0.641355598885596 -1.39703271385372 0.458795193067658
-0.873220675026520 0.869647193701675 0.352323351192784
0.556112187689929 1.00171008530988 -0.676667168201040
0.548915111804747 -8.611726606041110E-002 0.941700313599562
-1.25492589831529 0.297786391302909 -0.186143490688842
-1.051320777115640E-002 1.01346709340915 0.430443470365745
0.544204696697737 -0.373004715797855 -0.714589196398898
0.119249530993328 0.837629948758014 0.428617061805531
-0.772426749312958 0.402287316279892 0.181903023333598
0.217387470629429 0.223754520604267 0.185240780436081
-0.412544040315917 0.697158683493216 -0.866156197836431
4.319035056867002E-003 -1.04406375000450 -0.477420401962443
-0.834273790417650 -1.10516683551832 0.689779419036148
0.369734636876944 0.743995994118608 0.677934792260121
-0.856972879578521 1.27764863666005 0.805639477178086
0.913601533080333 0.411584694388067 5.492236967942207E-002
1.845134457296923E-002 -0.984981644093108 -0.204202794478910
-1.359979186208292E-002 0.227944774147943 -1.43114604758567
-0.284156644438179 -0.129833564953295 1.62520858572925
0.932928117145038 0.913849668884296 -0.153517189663882
-3.811370878491820E-002 -0.554520214448745 -0.970855910774421
0.864080517459964 -0.399784204677042 0.132379270572462
-0.523675069537437 -3.201378017683286E-003 -1.63102892948412
1.00843889366390 -3.988867769919343E-002 -0.575561102495274
0.514347127895694 -9.626850290889682E-002 -0.105867665862837
-0.577635193092109 0.124943024796820 0.220944176258469
0.111723027207234 -0.989146513511813 -0.393080466720660
-9.628933831707948E-002 1.12878441866523 -0.366743445922006
-0.140161462949397 -1.03700409005179 -1.632798110243872E-002
-0.404597400220388 0.447953320518920 -0.608048534543333
0.790455095648807 -1.08353798707885 5.877300105313629E-003
1.52327216964215 2.19215701754643 -0.528768262325561
0.919918324118695 0.643872604102617 7.401472599892164E-002
-0.175852296029493 -0.346483523491039 1.56268559845477
-0.636417907558223 0.194062249863377 0.836956016038722
-0.446490313929146 0.148625281265709 1.37422695330739
-1.27630705026987 -0.883934111804427 0.333416555309673
0.225155579516311 1.14829799662055 0.162892422215425
0.440835754136180 -0.191128350772218 3.19819980381689
-0.355166195005513 -0.436362123069356 -0.813646363556198
0.813508642706897 1.757175104472203E-003 0.301843889229056
0.254711728175362 0.583085484228908 0.516949347953460
-1.33226188303051 0.446474906497715 -3.596074881093152E-002
-0.217875496917668 0.825418653939956 -1.81982782731062
1.17012032941062 -0.925841480818714 -1.88011868528210
-0.502066472237082 0.201992367967601 -0.658728524342102
0.939659574580492 -0.812577431629239 0.792372753400289
9.283403654358258E-002 0.425927298118978 -1.14526347092303
-3.436113134550934E-003 0.883909185080861 0.998190134620663
0.249313784777144 0.178624575561364 -0.551170696239144
-0.477507977302768 -0.353401351507444 -2.38235360186649
-0.176692164487076 -0.118938945002286 0.315910867355704
-1.116299018308926E-002 0.439053932695229 0.818382474321412
0.101530319326630 0.462381179416050 0.511716711056382
0.891975008259496 -2.981096872375702E-002 -3.452999290677087E-002
-0.918415874323823 -0.649272190792184 -0.153210525320807
-0.494675623464209 -1.46754818111705 -0.773905222047815
-0.612337686763929 -0.142599730672305 0.559493279754248
-9.955798771958277E-002 -0.108701446295029 0.264938088071651
0.650647078192906 0.403444223798769 0.624992184162658
0.134507080990231 -0.338941828265361 -0.184820404494716
5.239606995693145E-002 0.334696376606219 0.218319494924971
-1.84193386516532 -0.509892165387247 8.891231572005397E-002
0.576769645841663 0.930309860786896 -0.104973533380387
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.22043122395928 33.5249273157983 -37.7424139472469
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.9282914930651 13.0771414448934 30.0142741308508
**************************************************
Configuration num. 488
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152794188714941
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.92446040570607 0.330606467495389 -6.879140410839955E-002
0.814285182061270 8.85351331278089 -0.123197315370336
6.372282011145047E-002 6.906534835838454E-002 10.7826464169319
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72668660922768 3.75940515219430 0.102697590201761
1.40708616504744 1.69450041667860 1.53558242017674
3.70134859019685 3.69488321241527 2.91014573874688
1.60503332946233 1.81804064597756 4.13985660996106
3.86821427404773 3.93311171641051 5.49529889951632
1.54634317983618 1.84608199151356 6.83753911039665
3.77238027090783 3.78231452498311 8.19271237080772
1.51011269986282 1.76982889776806 9.52597854601141
4.39984578604221 8.49693687099894 -0.104905652737642
1.96957976291155 6.01195244490484 1.50811882436048
4.04718432222087 8.07939862062141 2.73588963609930
1.86729261978876 6.10900177043982 4.16366717429532
4.63725305144116 8.64951576266106 5.27784345502958
1.94579761575836 6.10779560271135 6.73687024617014
3.99450595188143 8.09769204164318 8.00543249246625
1.97262460133874 6.14518043960922 9.68463338290287
8.62504617572058 4.36020598730520 7.224759092084816E-002
5.59186666575880 1.61318173048708 1.17339616259016
7.97750763776754 3.99029981784418 2.79506553385500
6.04104081661243 2.00995428695490 4.09784466143718
8.64268408734971 4.51415942045878 5.38872227435990
5.90907885106161 1.92468540770467 6.62557472062624
7.97636493076332 4.15935232825374 8.13170071434720
6.23004643781723 2.00544706029897 9.49141574878214
9.14301844725859 8.77936788325292 -6.547460625867424E-002
5.85285637168286 5.89306057918783 1.17152893514472
9.00090641759536 8.73152541140194 2.72902843922176
6.76260847669991 6.62423949735379 3.85341960980842
9.12417282454624 8.95250584187587 5.42629247425137
6.05728593108479 6.00325877475935 6.52686271618379
8.85777095439541 8.63559538010364 7.97858631785984
6.63987843344861 6.65177836680673 9.20324130059410
0.678699983787189 0.929495511671338 5.56726028546543
2.82292650990065 4.48260695485111 1.46253373828909
4.38184174531578 2.76764116379081 1.44127679620369
2.21134131738165 2.36785730995347 0.158724931060085
0.829030962826291 0.944358135848459 2.98584377390229
2.86078423307771 4.59687233743766 4.24472754155999
4.50442671397953 2.85026299303893 4.18096866325325
2.36611850119707 2.48105288507043 2.81782487989842
0.445726882575200 0.899862269147233 0.215230998473334
2.96544953976422 4.61916960894259 6.73194376037238
4.49079248290450 2.90479353530571 6.79946822479375
2.41296211978759 2.39328797022682 5.50872539249868
0.718207891780946 1.31075964978425 8.16120964220599
2.88677022330382 4.57015058720684 9.62277510569914
4.66939243908859 2.96267392791024 9.60115612255875
2.42371039034382 2.71440998657426 8.21570764740601
0.899923709488435 5.29654218110883 5.40945883119233
2.72022956267560 0.314040922993284 1.48268546438215
4.85605263271592 7.45476167402259 1.19504144505516
2.75720143874444 6.75560242458586 0.111618099418328
1.03186861976578 5.49614306647448 2.83516707346231
2.76186416052970 0.316568628074908 4.12675744723859
5.19045888559644 7.65558114049012 3.96712538636538
2.95255412587140 6.91103973480676 2.81358935043966
0.969514355316874 5.15556724944398 0.157715550169087
2.83215453347108 0.377531868817284 6.86988091262375
4.97152338634527 7.46520427225560 6.75005795480928
2.74701643846425 6.81114671754142 5.44115293607062
1.10588328268201 5.46065672455916 8.08873714570523
2.69908162969747 0.333989961044713 9.43931883432033
5.07481697817415 7.54688679718371 9.29840665488219
2.85837136315229 6.87993667639492 8.17212676529158
5.15417021544894 0.801337753743686 5.60103481198273
7.45886428844796 4.79865299636421 1.26175600004889
9.15404419164780 3.42352599424121 1.52998692145931
6.61867834640592 2.55435933298692 0.142223817895472
5.36571791884230 0.939904072204816 2.73914677687343
7.72681186017134 5.16204732915250 4.08949995912312
9.03613657036684 3.32829761341279 4.12989016822361
6.69273305810335 2.96881553895586 2.92867902647553
4.82804088052556 0.882108349845073 10.7238217847804
7.50183768396642 4.97615459196552 6.64559784077134
9.16144535902105 3.59854150233601 6.83396139593892
6.73976402159883 2.77411290347525 5.44169831439801
5.38776704728515 1.05924901321664 8.15973492440966
7.73239777655592 5.15657096886132 9.36462923982845
9.12069830248073 3.39262827659143 9.56784832539573
6.83270048167948 2.93442788060327 8.17921976148414
5.16628774793805 5.01954948530216 5.52589034998375
7.64799643256188 8.92529834487502 0.623058097918593
0.805275674349407 7.54995950545220 1.48536417924206
6.77469693064845 6.80542634762592 6.640282861331519E-002
5.88477365659182 5.76309369242375 2.73430716273581
7.33401006508886 0.815816721646999 4.24932810593509
0.825461793076664 7.68461319014588 4.15524297094876
7.59883932048517 7.66928821870325 2.84560443079184
5.00246183071900 4.93597315822537 0.229495499738079
7.40973488070096 0.678441141773026 6.79154085413320
9.49844093632516 7.65907580449281 6.49694996495483
6.95635644374519 6.96506576576741 5.43137245257034
5.93300020982317 5.76905853856662 8.06812643360573
7.43033630772267 0.753194625064344 9.39137950942110
9.55116103587889 7.62397275006739 9.69667000025878
7.47450601839000 7.62693076960930 8.06580866235301
7.17537076477222 8.00823616128785 0.322500694127079
1.35049291912440 4.46873858421855 8.03190446950157
7.56920569348686 0.938656595919205 2.14344215121851
1.25854716457288 8.20437083935958 8.26426765974698
4.79928689107104 4.46274278705784 2.78868138040962
4.76615813130191 4.74892439368478 8.13403025464209
6.84169339797355 8.78660551669552 2.63764750240419
6.65121237982185 8.98394693458213 8.06493680658395
==================================================
Total energy (eV)
--------------------------------------------------
-740.855967003696
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15219710403354 0.228607373655252 1.21697923048642
0.754487299887025 -0.231922693497565 0.234290552169256
-2.55574960436726 -0.607104030864791 -2.37076458210594
-1.84689065582167 -1.48450800208994 2.03541936549058
0.966346222664305 0.161623224154992 5.137714292901489E-002
-0.508626328970397 -0.773686829182719 1.00480985420416
0.114518557797360 -0.561744774518006 0.706845866391812
6.151701563764145E-002 1.19348217003333 0.147465564641640
-0.544441717151724 1.144835186223936E-002 0.670332096608532
-1.04137998260303 6.220275279384464E-002 -2.229741170407756E-002
0.337555387495418 1.48725568972754 -2.40840561530000
0.161634664469461 0.286090348627791 -0.417686766371545
-0.250250984929475 -0.424900312763798 2.87063991012576
2.128173295431126E-002 0.945644933776750 -1.00626692073995
0.518430564322705 0.203438690681983 -0.353767989348111
-1.13700652461136 -1.31966353835392 -1.57735488348846
0.684804902385664 0.531832478356659 0.795617286773872
0.330194224947398 0.763779393995832 -0.145085374149964
1.00116629448232 -0.914645071683003 -0.971093790498758
0.880175856358726 -0.571853541452295 -6.567448832729994E-003
-0.552913465257077 -1.64318241012306 0.988016005491897
0.414818969352516 -0.195603933393897 2.50639634878736
1.14631255424387 -3.12945023438602 -2.91708243657039
-2.17173139629629 -0.211651945341612 -2.04698295069525
0.307555146541395 -0.112485708623300 0.747041509897638
0.515729176270891 0.195415361988433 -2.17907908652563
0.415449360081426 -6.701673859841825E-002 1.42765562420923
-0.569135881085499 0.358643042258609 -0.414301311592322
1.78069448922358 0.126890907736801 -2.39731780052608
-0.164385108163363 0.917780187325987 -3.51343741075461
-1.57038561242844 -1.33367857969290 -0.378635523300815
0.470139669398473 0.431830470632039 -0.693054753848580
-7.654511191804354E-002 0.217194850681037 0.620913988617552
0.910417100192726 0.703373025632945 0.367453006531445
0.187306352048936 -0.330772617564466 -0.547100908093779
0.584121617454318 0.256852588158211 -1.09106386267954
-2.76255658119051 -1.66608469405813 -2.37244118103888
1.55646063956400 -0.833292518218132 -1.11379800853649
-0.240010538762515 -0.601571265667888 1.34412617253194
1.46238469780528 1.70582951279151 0.325875728677481
0.654786975649567 -0.487375005155820 -0.268679953282316
-1.52310886514743 1.09893378992476 1.11087804140475
0.810016868341246 -0.496343697183176 -0.463090148702936
0.220775397958149 1.84434885804569 -0.552766077178349
-0.597057257157726 -1.26306003004892 8.268306993936156E-002
0.425819533704846 1.06990436116609 -0.580904140311445
-1.23493318447580 0.388342627468436 -0.736865383422671
8.533574746852683E-002 -0.781724272895623 -0.100211925194242
0.693858821510071 0.681096680449405 0.682732632133976
-0.703682294288070 0.240587436017348 -5.146663754460307E-002
1.24371822088295 -0.924533380833204 1.90259948677359
0.452632785868679 0.355851225467136 0.817336248265220
0.270897305222700 0.243801247805030 -0.182865397779340
0.879849579470356 0.404621312057230 1.20337841672629
0.240491052996407 -2.021959635521697E-002 -0.201117159076681
-1.72576749267952 -2.23625330734214 -0.139639235892114
-1.32828645535227 0.615634247243461 0.138722775273989
-0.586110616764414 0.408672943919333 -0.218864363739287
0.379488683782631 0.245815660239507 -2.11702481836074
0.226357201055384 -0.101595850264724 -5.278139218935791E-002
-0.408830614935872 -2.14588227747434 1.45584692455799
-0.809451892465187 2.452847023440207E-002 1.03650215467919
-0.303207298445780 1.28115853948187 1.01761499254547
-0.654162515795485 -0.299290904607017 -0.174240297143180
-0.366456145071094 0.130855303683097 -1.56984384009797
-8.576315430234882E-003 0.735821351536922 0.222438118448318
-0.190024292384895 -0.923342448948035 -0.323585668408972
3.678873266053639E-002 -0.996316075389055 1.59712817591640
0.892959903363015 -1.47558934520545 -0.333322319987862
-0.378491965449554 -0.180274379126171 -1.81429421468157
0.648138889814369 0.967319552166845 0.380775954507119
0.943076116100777 0.507975614349068 -1.26945862546891
0.510962134119282 -0.620647924298022 0.659756921391429
0.608682398142168 0.139259517824997 9.931957302620513E-002
0.844776531131771 -0.377277125553061 -0.565726997127513
-1.48247282289769 -0.588858088585373 1.19826139948848
0.333414228068200 -0.100012443265425 -0.171163154402864
0.101679497459542 1.75933012069243 2.50424263528759
-0.650198280451005 0.868213460666873 -0.141436639496483
0.185960547452317 0.317019574139277 -0.450706420356723
0.111305439010825 0.822854787796042 0.270627582180340
-1.21531338321294 -0.693828833092722 -0.131778247613796
0.241554627196335 0.776907614972404 -0.806708403021824
0.682631128954572 -0.413809561616841 -1.35622546317141
0.853811937202171 1.42327623037814 1.57255460667776
0.882502414008282 -1.08402897439667 1.19435557577262
0.201689345856436 -0.652536369291573 -0.202430914390345
-1.25637272573651 0.143698579852188 -3.685571973265031E-002
-0.373274743031492 1.157484870700528E-003 -0.251975604683826
-1.21058779940703 1.71007244052417 0.479215703302293
0.127176119807100 0.507564667195151 -6.070390896854026E-002
-0.299341136729189 8.125600347067703E-002 0.348438990904073
0.246435719471906 -0.221577349447571 1.77664020035971
1.30680958165260 0.523491892977248 0.334153444570195
-0.202419786828455 -0.885154523565698 0.978404175708017
-0.458206209816110 -0.525018491943199 2.00097534323845
-0.144908307665702 0.442520056538817 0.534670594388398
-0.334732050703361 0.862489492786595 0.231778018300250
1.03758243463978 0.990993690108741 1.529585469176657E-002
1.78639631677510 1.00303894601074 -0.130894261484944
0.654043506430738 1.18457629349854 -5.347135374190513E-002
-0.788920490165919 -0.271246329883266 0.407093676607343
-0.701243710686289 2.940737002011033E-002 0.445908391824780
-0.626210156717728 0.154383173316476 -0.289016439017619
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.0865827003365 21.2799812870960 -5.30420162096111
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.5363122073588 18.2595898315906 22.3902036644130
**************************************************
Configuration num. 489
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152794188714941
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95811656436253 0.259533663455541 6.059843129218673E-002
0.820915992088083 8.91445519282542 6.876709862629274E-002
6.318402011506648E-002 6.848137531103965E-002 10.6914751561446
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73363565385539 3.91028774150569 0.212299745903672
1.53009499360656 1.75726905382441 1.61274036820452
3.70250470434281 3.68964072268613 2.88205401897275
1.53709474466094 1.68907190609799 4.26781928252143
3.97102204844226 3.94983981604333 5.47198699130209
1.66615110713596 1.73781603017042 6.88037551777897
3.68892708556300 3.84008445050872 8.25563598260519
1.49640731811934 1.83889483428188 9.57981925247080
4.35521328485402 8.51069065689736 0.130584947029848
1.91652117832356 6.13479073690047 1.58761301229041
4.06872838326197 8.10078838220916 2.81078697494022
1.88389567962719 6.07689800535493 4.18313401247294
4.63828184330564 8.63789439895749 5.58597938755929
1.97782626282153 6.05862304801617 6.76608834470866
4.05177077330560 8.11623096717173 8.19484281142549
1.86726730031464 6.22317568251556 9.65440817099307
8.64088724604416 4.42686982419560 0.200190631088271
5.66710413605801 1.73561648186832 1.46644450246432
8.06163248268999 3.83209917331194 2.82447954538312
6.04625042160279 1.81409690922703 4.22140880178016
8.79625479510051 4.36769050297753 5.46981213536531
5.97068772030375 1.88544433432473 6.77956995140806
8.05232919758573 3.93005743243588 8.10267369248456
6.07046952261347 1.89694100202875 9.58309588695224
9.20858061023063 8.77251000067217 0.400159112315803
5.95077092221051 5.95752385892722 1.20560128121563
9.27239001603592 8.82938260698992 3.08233045061876
6.76244159833655 6.53585002014674 3.92120135165176
9.21807478633607 8.93289102462729 5.70511844238322
6.06258207894659 5.99281362600287 6.49576189017264
8.81564736636605 8.57856288463454 8.34502996842845
6.65554628423811 6.54908611684372 9.17664600303607
0.697048556544826 0.883125821672044 5.58716523664976
2.86345180023197 4.62539729137455 1.56006065607427
4.36337583376762 2.84410779993075 1.48735266050233
2.22868072229452 2.53871715507911 0.197663904282852
0.790354714545230 0.810094788825876 2.88374356845588
2.90743797883045 4.55837819150005 4.21241040769397
4.46518141630514 2.74998984074732 4.29635810985186
2.39729141083394 2.47918299885187 2.96209027565951
0.571948063042070 0.814468888426049 0.275847239495647
2.89432392492399 4.63213432728769 6.74099961534381
4.54358919350881 3.01388909308267 6.96729452105189
2.36335325635335 2.44077831438250 5.53960949222899
0.765055654971300 1.23252201243303 8.26370039678406
2.83249793367847 4.74937967048405 9.67079563975212
4.65654109060361 3.14794383776535 9.67670202779632
2.55146083237408 2.59750463590473 8.30908729760116
0.951165560541789 5.26989250053798 5.46764076029644
2.72027198046063 0.339591718096791 1.46765121612218
4.94649671279932 7.46197233475762 1.41790841505662
2.75803709653235 6.82976231630501 0.191930396443100
0.934237332798818 5.61788286168479 2.82813247987068
2.65812215838408 0.177330238751145 4.24783080484308
5.16140252235737 7.74861464813658 4.11883089929464
2.87732301075458 6.88564745991842 2.86437294164984
0.809837913610066 5.39195051106530 0.307476906240566
2.89798963510869 0.374073574825775 6.91313407802475
5.07040340112188 7.53428571577681 6.77598915404751
2.82279243571426 6.77967164459748 5.57058557352450
1.15478299443989 5.44683251149436 8.16085967497684
2.64281875630224 0.216182173119027 9.53481284712437
5.11909232062035 7.63073172509468 9.37791264168283
2.88320927454361 6.88680556199522 8.24634845928302
5.14764178890282 0.809634926343208 5.51569139167145
7.54234888196058 4.75340288942573 1.38528763212553
9.17710858542593 3.26130737201614 1.70979755816944
6.68092814528743 2.46787443044820 0.283535431797188
5.35934905803477 0.911986980435517 2.86248343321130
7.69894579465611 4.92749390873541 4.07486654116544
9.14119736323053 3.28208072921412 4.20789864184484
6.65971737862232 2.82439816407012 2.89818794565821
4.84012949691994 0.873103112941575 0.124689850118596
7.56703180941987 4.81796295799394 6.66487606206133
0.333490623884021 3.19796617423659 6.88500873231669
6.59066339845850 2.71158453725244 5.50076354767292
5.22901901934008 0.955714611555958 8.25647693558626
7.82082018955306 5.18081859503783 9.48147156178563
9.14665450533032 3.34702566583397 9.66151796978790
6.82404042482447 2.81322033042811 8.18134277998974
5.08765162704189 5.16984692457698 5.56211825427653
7.60535972063300 8.90682979576551 1.04333126011627
0.806060610527871 7.65889390816073 1.63786349977028
6.88956535488333 6.70709253422507 0.139618130133633
5.99162108884178 5.81010897656968 2.76502272978633
7.44935713121781 0.742020331839320 4.37174967323116
0.909229132227638 7.63308884204892 4.27648745467619
7.66945680044957 7.62168737597617 3.08132082269478
5.02295784476476 4.99590565043731 0.275214776054760
7.33230424219325 0.620992120029411 6.83854025161855
9.45045657159177 7.64357552973126 6.75313184731819
6.97119163470738 6.89904102303349 5.47534203247003
5.97547692524226 5.66808872929825 8.07285282777941
7.38497938979061 0.707735053633950 9.55951288715286
9.45324482774806 7.51288016152723 9.87439158898347
7.39223130815360 7.69122801264847 8.25476452328684
7.08476304553192 8.25037181727702 0.599139837453707
1.29447528613559 4.48707037088132 8.26307569377278
7.70680051136170 0.816964194542716 2.21807639385136
1.29101483749140 8.54677996493548 8.19954227892963
4.90443625996943 4.46690180835247 2.89440942366597
4.47908466592378 4.93751879494241 8.11152653613181
7.02782033374264 8.51617229224260 2.94266353728154
6.66348254368817 8.97266579281876 8.26071501943450
==================================================
Total energy (eV)
--------------------------------------------------
-741.147270642887
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.717068233234701 0.239694553761025 0.473492661508496
-0.399429143126772 -0.285049751535011 -0.812845613364703
0.334532474054214 0.481022741741650 0.513561786665753
0.621919499003513 -0.732168471764989 -0.981821733255014
-0.798869835736439 -0.663124192174075 1.53801732003270
-0.970699656676848 0.306676238793305 2.72010824221835
1.00212300352060 -0.351267193933308 0.140883035164262
0.260903665501949 -6.792515228292761E-002 -1.252638515491550E-002
2.06818734323086 0.655363344617711 0.811769179066690
-0.505066463576271 -0.586914703251253 -0.923278394033549
-0.199071496312108 0.557694514208443 2.00874847249138
0.736061403271612 0.441948257827584 0.353533110842123
0.311426597755890 0.529965248538563 -2.62231748958988
-0.255200160275245 1.38027017793350 0.144632643955536
-0.685347252568486 -0.259219273697428 -0.233310275838029
1.12081518522816 -0.454065934267264 4.613223295541059E-002
0.281555214447656 -0.120199730490696 -9.435140507466352E-002
0.821246659660615 0.620951050629618 -1.73740532412353
-1.40973543083207 -0.202253993909320 -3.354334229957866E-002
-1.43457164162869 0.277246202319725 -1.07113200989048
-2.83531758951758 -0.425398645518994 0.296310710352278
-1.29276476596141 -0.429351145397221 1.01595188833727
0.229359185818448 0.563447238056508 0.741692668196315
-1.35549583977455 -0.235808727122349 0.816602704170692
-2.46858599778854 -2.883035316767081E-002 -2.14933317873189
-0.780508352785706 -1.73295692568023 -1.38476920496732
-1.81357617084258 -0.552994602226481 5.289329754980766E-002
0.704844946396078 0.472591613801424 0.846556043769448
-0.891766361616506 -1.11090114400622 -0.110151163419839
0.907950412985518 0.437902652297642 0.345917335270186
0.903138104087354 -0.370371601145658 -0.570805541838668
0.905340281671225 0.929130212259610 2.96819010194292
-0.160589673721063 0.221070246541217 0.913478789708188
0.171551667289565 -0.229737226001418 0.107337653375318
-0.197468019923480 -0.475549715462589 0.210990547340781
-9.040277089687992E-002 -1.10048485351353 0.597106825662227
0.540703848082459 1.21782476226415 1.35636815198057
0.431330607221223 0.715875357385326 -0.215819598404154
-9.325827172332178E-002 1.47079749048454 -0.224236266210959
-0.827943575680340 -0.744476345964986 -1.04708918915696
0.379797653867554 1.13645216792001 -0.726502661578711
-3.726306335189936E-002 -1.19541786103691 0.356629744685454
1.11850600133540 -1.07941685665918 -2.09049958270869
-8.398099742578770E-002 0.199055680166515 0.248503031858518
0.772333999216965 1.54707117555492 -2.03582231301923
0.331105006597584 -1.06513088618703 -0.220308244025295
-0.474478426324905 -1.10434691793414 -2.12174195254994
-1.19191277521676 -0.375460317526698 -0.353323429718033
-7.575661440499890E-003 1.21689957830995 -0.393681568587827
0.450198598534161 -0.840125526160694 0.983533459772035
-0.294549613354049 0.795828215874554 -0.204955988112654
-0.586030250615243 0.383276731145159 0.952016753625240
0.680246763251789 -1.06390274606461 1.63283331776711
8.665068872206759E-002 1.43427535474171 -0.114280889192898
0.787528874145328 -1.52607727769378 -0.949273333581217
1.14082619179215 0.524791822850757 0.231917459316453
0.730003582783883 -1.64277861499886 0.139599803483414
-0.966462570535708 0.298908882345302 -7.445979803827595E-002
-0.615875351153078 -0.534587387255214 1.09284677386055
-0.712003340277032 6.092382882082051E-002 -1.67735920316894
-1.75946910271767 -5.117606068928518E-002 0.736348586674193
-0.725889233053459 1.12578091438178 -1.20418332978981
0.683133950962666 -0.407104257483469 1.43510078619755
-0.578634542229129 0.807341826479786 -0.668317399432177
-0.244978887504377 -0.205792359716146 0.814610071484983
-0.552177046840968 2.745453176868135E-002 0.731074619294116
0.909283336813969 -0.352675832234753 -1.36785903144619
-0.725604659184083 5.140313693487988E-003 0.678446559778960
-2.208637782853241E-002 -1.04962509062154 0.414418166545771
0.341238680127165 1.64739639477272 1.05559765739065
0.895280398432211 -1.50758080828648 0.668272986930684
1.51245155342888 -0.202439956910293 -0.125245567727577
-0.924586497172387 -1.18869352687769 -0.480718508888905
0.493442372345857 0.244460528275234 -6.321964635652974E-002
0.142771354714580 -0.441581965627625 -0.240795890969160
0.977287594426530 0.366111634912783 0.827434656651413
2.14212078468109 0.319626676654855 -1.00571373639596
0.182757486615465 -1.88612163030491 -2.24760791538406
-0.471796165687748 1.13999523206483 -0.139318829220371
-0.228426495157972 -0.401277355370522 0.502800947577144
-1.943584002020760E-002 -0.734131291679819 -1.02445094662658
1.67590641775376 0.537501979314614 0.408058176362023
1.38268436466789 -0.530067932620753 -4.019632305293615E-002
-0.107499297037718 1.51331455109426 -1.46774590525825
-1.07139349133695 0.220814193391180 0.312788209376003
1.69190907288462 -1.29254673667399 0.284614360551377
-0.414626168502468 1.08675570441091 0.681543144317480
-0.808193966055963 2.06812007979509 -5.646363937814850E-002
0.815175063577352 1.55648584595270 0.916948491528065
0.175142214962584 1.06568651146108 0.829543132043658
0.908235797531808 -0.983507240989068 -0.417483853601667
0.763358295347104 -0.151137712510038 0.640198010558446
-2.292533216829433E-002 -0.204771475848625 -0.462549700979361
1.46824911534552 -0.584056332486500 -1.50015144063474
-0.502029618155889 3.38500681890642 9.432213798765450E-003
-2.887174680010592E-002 -0.441919065203398 0.697210531395484
-1.07200751276045 -1.19490207053083 -0.998945835780353
0.172818764597369 -0.385618715222262 -0.128807289450386
0.464537052452293 0.910622890000690 -7.005536546925216E-002
-1.13610661073333 -0.943524381100773 0.424426216011489
-0.859362665846089 -6.715057457148836E-002 0.197594722273620
0.124811883028236 0.775555372488582 0.652364465471307
0.612013676510221 -1.48772753689886 8.904025665291529E-002
-1.35773075000067 0.358751075488266 0.257770192487295
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.150301033833663 0.655565355591394 9.90648741410815
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.1159209989375 -17.6673723351202 3.31780772891796
**************************************************
Configuration num. 490
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152794188714941
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96608017221016 0.265183174972743 6.146076361412019E-002
0.821282720932051 8.91720208075728 9.017347773049973E-002
6.315346720201900E-002 6.844826083840365E-002 10.6863052459330
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77519301930164 3.92945022906170 0.267742663200796
1.49068087579020 1.76592667892519 1.57297822463663
3.74205151056916 3.68546029134450 2.98247087198167
1.52289036178554 1.72674816488889 4.25342885260233
3.96272676656863 3.85513120608156 5.50594139661733
1.69804539542057 1.76451391912117 6.95564585195875
3.76757667623659 3.85153460431350 8.27005051593606
1.45721814110019 1.80052549904420 9.53086157865519
4.35623949198111 8.65175055977386 0.192481294606627
1.84890013101307 6.16808023242565 1.60657251545456
4.03649043373792 8.09552140468281 2.86383493021501
1.88706834076188 6.12498090634701 4.23303270392020
4.63689757566267 8.65477779331132 5.52550977479520
1.92385275777535 6.18036064830636 6.83063673468172
3.98165233216257 8.08946539504341 8.27050556413305
1.97577519201881 6.15975963151126 9.68282527915994
8.66284477646993 4.41850638990097 0.146384499881443
5.62924206830808 1.80448392833580 1.45153515339012
8.12475472424108 3.87175691590910 2.75911341933788
6.07573012112834 1.86546674379386 4.17784111796341
8.70141916364698 4.37025884858129 5.51374059066131
5.93367046199286 1.89382608426575 6.79431611863262
8.06385435545740 3.94400476969593 8.18891539472743
6.08790311834108 1.92638170959794 9.54173308714487
9.19155322484896 8.77565450297430 0.294686171569604
6.00045980128300 5.91148358860451 1.19428909342405
9.32090300161738 8.89318785128555 3.09953346464966
6.68784270485128 6.52005026539365 3.94579165057502
9.25775963478886 8.91099039124995 5.71210161427774
6.04574069893143 6.01440749831576 6.51164694020144
8.82452951790583 8.54441492012952 8.27204905401303
6.69108093432641 6.50673285630380 9.20071373630051
0.720973475208919 0.850633605233918 5.61399044867953
2.79897076532621 4.60847547230951 1.64809943514370
4.36356835013577 2.83129448366480 1.49717155765165
2.22719317408496 2.52667143714778 0.223771843831092
0.917608788639366 0.827306900739793 3.02562896259314
2.94176059155259 4.59317614952011 4.24454370067438
4.54219753719183 2.77535541413450 4.25699898467516
2.37399916112103 2.45204726413265 2.89912283663313
0.598745902128510 0.965800411457947 0.289260446527201
2.94683729681970 4.63899998546140 6.71193072440984
4.53379626154800 2.91142635695867 6.89828440416846
2.32295760347203 2.48240214131099 5.58064790682370
0.782435641195515 1.26199934137161 8.14264244088649
2.90138366310284 4.71216868364997 9.69129028475378
4.65666170971359 3.02262257230386 9.59037941436763
2.47464330644241 2.61284400198578 8.25892651506280
0.890177864827896 5.36255176570543 5.46109672950600
2.60952973216311 0.215249391811426 1.53037806161870
4.83908582638147 7.40248543490303 1.37056681137264
2.69052140744356 6.88027444908539 0.254650948695409
0.932055924408422 5.59039859136111 2.94761675793629
2.72673642196613 0.269265422938766 4.25046886065522
5.21279954045668 7.72228072569423 4.08930420842237
2.89843683449654 6.90806338851503 2.96682337497220
0.908700424644899 5.28924832463733 0.323894289570532
2.84339025791276 0.364878571873965 6.86099147105569
5.03473064039377 7.48831191406839 6.91075227726062
2.75562572572661 6.86295215128337 5.56211736575429
1.00328374454787 5.30531841200781 8.22771124260632
2.57105903589897 0.266462954135356 9.41542535878470
5.08956258592798 7.66935412791388 9.52454481686632
2.79282369189832 6.88202752517363 8.21304848228029
5.15259670541255 0.811294703870740 5.68338938427503
7.54728147417150 4.82821634030440 1.36336692377365
9.17863727868951 3.26876003418685 1.48827928310558
6.59203647345120 2.50711157072494 0.290564061917858
5.41716789946992 0.910298502995852 2.88848607826202
7.68493334519429 4.97617738175938 4.15366937012272
9.23130656013381 3.27349028787379 4.22697848486992
6.80974953517106 2.84503958541447 2.85113645637978
4.73123935909033 0.850463434149588 0.219707698469176
7.48898996734623 4.76806504011570 6.73416960977141
9.26461209912352 3.45327222975420 7.01856015067144
6.67276505132941 2.62574915903812 5.48281169736072
5.26961383941027 1.02019313584312 8.11228217626894
7.74905304127867 5.01220116016673 9.35238007079414
9.10317611600343 3.41464286728365 9.61056852987564
6.86751083442168 2.75924964025258 8.19274585247373
5.10354717874906 5.13304824216372 5.45943147956373
7.70146268521382 8.84602248386494 0.967827286767322
0.909122627197381 7.68817165010774 1.65198421951904
6.86007860986110 6.85521976044598 10.7627426568489
5.84679619840433 5.83510850290991 2.77321932626238
7.55014282780134 0.700502986237763 4.30068198549729
0.837936573761917 7.59860854376525 4.30936670356739
7.69184492074748 7.62041404217592 3.12686527314541
5.16045048881569 4.91026877511033 0.298371003823041
7.48575210341457 0.741814500282711 6.90546765788825
9.49147427617368 7.57083424982867 6.71648015885637
7.01224059652228 6.88559209902155 5.48356846913216
5.98642787796836 5.70661667522767 8.09156667233839
7.52504458039249 0.722441941835852 9.51084402423623
9.57955552746968 7.66557990474553 9.88368311066434
7.39542885234663 7.70482295362283 8.34324169012587
7.20024604807315 8.17983610218350 0.455563328766368
1.26280664698170 4.38436193543073 8.05319533750818
7.80296448294990 0.910297177090332 2.09682327100944
1.24375240541494 8.49174409908956 8.22853889840200
4.83513317550210 4.62544005513173 2.82467666238506
4.37861466375491 5.11116765707076 8.48858741450632
7.10441207058269 8.36704217950181 2.75336589372784
6.57404417666001 8.99328837225403 8.17661677337121
==================================================
Total energy (eV)
--------------------------------------------------
-740.516162667733
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.273205294657935 -0.191474309376069 0.881959549902007
0.783710004893205 -0.525267857938319 0.110565931085452
-1.19734936725206 1.96078245104671 -1.83518304630964
1.22599848879218 0.158401634700019 2.09738476782845
-1.57824955291502 1.96862385532708 0.820045136219374
-0.293878465398881 0.121570472233756 -2.07072118996857
-0.396834644793244 -0.648616828446947 -1.02777323792065
0.690454166360818 0.938458520316044 0.826022902213022
0.332492593660026 -2.47051645809778 0.200780462375550
0.364895016946467 -1.17871963243076 1.23341709016456
0.509695341206057 -0.220828825515989 0.384701349194512
0.335334749961679 -0.313489939698070 0.512706245153142
0.696339649910921 -0.106749670968256 1.41730571720859
-0.597311416884878 -1.51059065359285 -1.90949167303562
1.19054294986434 0.842030565005971 -1.56435889287800
-1.28558458217266 -8.137726965365202E-002 0.517964928595898
0.352130560619866 7.191759623701026E-002 0.963325113094737
0.790869462450513 -1.45787543248593 0.225686128876772
-0.157061513810331 0.615298575257843 1.57512958286466
0.313434784513146 -1.11034193429004 -1.08322884892251
-2.891523484118705E-002 0.651788793791388 0.241783576079956
1.29963379753241 -0.476162523847352 -0.647858281199970
0.724721339490845 -2.19575476345225 -3.05916247641635
-0.318035348693568 -0.463108978610549 -1.360749275657838E-002
0.923455766460538 1.59014154447676 0.595783334449895
-0.786585796888863 0.516791780228616 0.384070976419396
-1.43114552354880 -0.712919002326330 -0.409937054589265
1.22330301949607 0.852629503649922 -0.145234311022159
-0.302569396938171 0.260635783308681 -0.420452174826184
-0.229005959142225 -0.630272316052076 -0.872909563489569
0.455294745259681 0.931138005713084 9.381716394761060E-002
0.309897473355627 1.38377401999425 1.35163863994370
0.165836749634491 0.620180891012939 2.450962274762301E-002
1.51884859124324 1.290095812023853E-002 -1.52955808257037
-0.781062134620572 0.548225781474449 0.665225242782721
0.958490149524978 -0.813991325345995 -1.31917693897850
-3.35299468080210 -0.677456259056345 -2.56919991202418
0.530222280404860 -0.671661077260071 0.186878778004742
-0.493677987382291 0.460465303079084 0.392956146753051
0.679961792494033 0.819030260283483 0.200142560701100
-1.71677072609306 -2.31197774093131 -1.77335086820387
-0.315770561829787 8.039227668696847E-002 2.29760564873026
0.433453279237890 1.60674363895749 -0.236782666608045
0.906995641686195 0.339954818491457 -0.743167792621430
-1.79265685199169 -0.696093748182267 2.09427185978636
-0.362012068571442 -0.726117711948767 0.568034071979208
-0.848914432173461 0.343719614008285 -0.559142682998831
1.41627832016898 1.60582546850502 0.801586730288317
-0.608551610103566 -1.56609802179226 0.770536351457372
0.553662472245937 1.27737702616178 -0.579080083483251
0.589159304505755 1.21690057980037 0.724995503144328
0.131757142881868 -0.849776346433669 -0.366339415828588
0.630109438909582 -0.491777082156180 -1.17250850489633
1.11729672760210 0.155830812422841 -0.473805393675659
-6.728324380578103E-002 -0.305616224102521 0.546306261730395
-0.307144262267466 -0.494843759985290 -0.200615840975799
-1.27953582212484 -7.780076716792797E-002 -1.24213073554030
3.848619005292606E-002 -0.827128390638828 0.994028091148952
-0.679288376014949 0.615861117110491 -1.65010616164835
0.252640478007013 -0.288970468525024 -0.159586430373231
1.03761210198849 2.59273524054746 -0.206514802604610
0.482040166527734 0.449051162927598 1.86862152854710
-1.21195967675074 0.301576306705440 -1.40631888935625
-0.512625463992689 7.023306896826013E-002 0.751990476250658
-0.411776834890661 -1.01956771113669 -2.17257180266234
0.154646983810083 0.220596478746509 0.188071008762185
-0.877197588937031 0.781897379072778 2.18945986672499
0.180699393567230 -0.631345600981838 -0.220127239769784
7.404750299598198E-002 0.711731811437236 -1.18370534330584
0.407682439779186 -0.456176519716547 -1.31557813776134
-1.14748139513518 0.394656830640113 -1.949325602104121E-002
-0.326209849966309 -0.685894779198700 0.368785363654570
1.48845786759199 0.234640325707275 -0.826209495813322
0.813959601035059 0.500123538680663 -0.891923249224826
-0.137879521437741 0.605065559978634 -1.56740026927285
0.480275225770735 1.11571331487446 1.39528929680484
1.26821499974499 -1.42910606119442 2.40263891936006
-1.06786894543875 3.58028556134731 3.23636447740758
1.30138223949096 -1.70909148719455 -0.326322777193667
-0.723756341656392 0.479044076865933 0.490618983263679
1.07206744563949 0.103128212322358 1.03208986455790
-0.869527285217494 -4.903324375794268E-002 0.846563787887860
-0.282423674316630 0.642774897726093 -0.436629390075194
1.61576431050322 -0.303912447627407 0.413256907540150
1.30932970386187 0.626198400942589 0.193869938915233
-0.366764562699349 0.330810509400096 1.15114831516883
0.265270464512370 1.51693997727295 -0.169512364101476
-0.992288166996080 3.880615173145516E-002 -0.725530595107046
-1.21303322748177 -7.071513148137984E-002 -0.446022226197926
-0.279345053156221 -1.39598982009402 -0.661412338290622
-0.496821429385200 0.501041559900489 1.52573678216647
-0.314123297461310 0.133059801121089 1.73378574679487
-1.44381600586400 -0.845668710183244 -0.935844719990617
-0.286126061447849 0.602338363890623 -1.02316900120477
4.949142302795224E-002 -1.37364042730828 -0.527461656127006
0.353175330766110 -0.375440596680935 -8.612750066083825E-002
-0.794580411082271 -0.375798009729815 -0.168803135192551
0.501022955198507 -0.695061865648571 1.941144663232196E-002
0.954199228185235 0.154052269500316 0.603808261014653
0.164538067574552 -0.237574024608050 -0.227555726985543
-1.28435421683142 -1.64803044283637 0.494965255377285
0.655076934774327 -0.518477806074173 -1.04180565860980
0.258923399090319 -0.765290753697058 0.417634347574151
-0.810255970715601 0.425716162658184 0.229780250343635
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.57263342489460 -5.53625055208148 11.4562112157882
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9645331527313 -10.6417639056119 -3.33541359301110
**************************************************
Configuration num. 491
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152794188714941
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97945481913278 0.280737546057969 7.143231966245170E-002
0.821796374299630 8.92185091213766 0.106289815561623
6.318392072027051E-002 6.848126758297533E-002 10.6914583373825
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85160770186487 3.89135796195158 0.279142652411365
1.46274137914376 1.75888930792777 1.54016534298402
3.62634544448172 3.74763631985706 2.94138010280242
1.58604623257608 1.76014334195799 4.26326803331731
3.93001127216583 3.91994460077408 5.59977681699870
1.60750853786990 1.77428480920112 6.93737820369155
3.74931656473647 3.85798085627395 8.21715187297164
1.47920809209050 1.85246039681806 9.51778180015154
4.37346741133822 8.60799133919764 0.202127469048522
1.84729186867758 6.15071875758443 1.62330717838828
4.01418157944776 8.17878943002914 2.93950524334633
1.91332043245044 6.10407111944013 4.24408402272913
4.75175818774897 8.67657340512213 5.56218879283768
1.81408220621627 6.19826879298164 6.78147379152024
3.97927592805112 8.13869678033145 8.17635607612493
1.99967355227731 6.10896322862265 9.66456714493871
8.69945770867145 4.40682353117066 0.242403934323792
5.70614534974487 1.74797384311216 1.36213612990861
8.10281685658765 3.87308812823635 2.84949412663954
6.09464251703922 1.90717235251090 4.12891303484574
8.63569432301991 4.38300297546999 5.53156874481307
5.95810491059552 1.81917491512915 6.79836984113165
8.12197272377162 3.87229208285555 8.14117317883884
6.04492939723799 1.97996638525486 9.55452382764548
9.27375847160556 8.80989184537698 0.220170245009729
6.03689756899654 5.88961656895112 1.24093212985202
9.32037785228179 8.90325174000955 3.10349474699154
6.69083568129272 6.58641263779579 3.97912240731530
9.23321505682752 8.96861705022452 5.71092235979839
6.01501728818726 5.98898241087700 6.52140420237644
8.86425097821763 8.56369555201950 8.34281382367991
6.67435923723043 6.51331823653431 9.24610808370575
0.714393844319079 0.919498988068653 5.61129870617516
2.92685251304457 4.54994538715522 1.60733601550461
4.36237546557578 2.85661084055433 1.47609787201343
2.23883368770393 2.46500242334441 0.163641526993192
0.761275387404819 0.989425409901528 2.92655215621083
2.99754372763689 4.66074597098404 4.28966005928988
4.59424131583434 2.93154933955409 4.28077339035790
2.37430047798021 2.42520904497691 2.90613060784094
0.490359569583243 0.894659942635416 0.167116211747050
2.96367689554727 4.70601596345656 6.82661037935109
4.57821711197487 2.93248613071434 6.78553291581550
2.37973171107835 2.54864407670351 5.56338969858247
0.748501144648039 1.28045119325902 8.21415138283020
3.04551381413466 4.65659644690327 9.63606914815654
4.58567733586847 2.90275026861669 9.49160649599699
2.48247079861508 2.66863540648551 8.20594382008396
0.894165091922571 5.19996128826407 5.48909062577848
2.53876618409475 0.302941519528628 1.45481149317460
4.83667000010774 7.59955742861184 1.48790723156835
2.69706782645260 6.71752498521256 0.248158029319895
0.938324560316532 5.58604733614062 2.87388217064878
2.86476729740594 0.389977873700678 4.22032923464194
5.24911110969666 7.75878983915058 4.16432696696934
2.90509265182514 6.85737716365123 2.99995732568852
0.916364380569332 5.20703874658752 0.243949607312436
2.81984958904014 0.392023176067507 6.92409817031075
4.99258394223344 7.56629879223987 6.83655093792994
2.78622178427764 6.89792843434661 5.49818689520488
1.09141318834772 5.36459678622571 8.26076266228393
2.59136707475418 0.337822511039781 9.52440499015565
4.94914612272164 7.61969949379705 9.52121657802765
2.73354548369927 6.98435029679007 8.21608331531346
5.15227871378076 0.763656119886068 5.59317676895938
7.53325650019292 4.82084002662520 1.48926427228562
9.16644540327927 3.33465145800771 1.62604815561237
6.59209221094209 2.54394077934246 0.270210260849059
5.40284903649181 1.03971764073882 2.87268435891409
7.68764969157975 4.97294526334705 4.05130972888164
9.13855517093033 3.27226201000087 4.24658509605914
6.88368789731355 2.76148484773388 2.86522498889124
4.80765609843612 0.854003090566922 0.100224441083409
7.50200335367762 4.82050323088812 6.68830609972136
9.23807507397831 3.46102430136932 6.94343582341825
6.75604791916949 2.61846700053088 5.57054970696064
5.33300786246332 1.00211936100401 8.21332144487554
7.68947300126864 5.10179936154482 9.45532815587308
9.17199143003832 3.41257053548106 9.64491752681506
6.88723917769823 2.78064100512152 8.23743843319552
5.21379175349313 5.10718344182569 5.49205029438578
7.67212519463415 8.84524372152639 1.04415348833834
0.993141086626405 7.75321506893315 1.55000850249983
7.00620793495293 6.78220381442756 10.7972061278175
5.80803233634957 5.89762209009343 2.83372203852673
7.50735887075935 0.677790308447356 4.29991486636436
0.879191190253802 7.70800465112322 4.34878708716253
7.69597213772842 7.51673636250636 3.08230777107122
5.21358381467307 4.90613141903860 0.199221555625709
7.48925312309935 0.673947974417684 6.88392807896978
9.53807824276827 7.58623512781957 6.80878560163108
7.07216075191813 6.87594103720125 5.56672259597054
5.90204532281511 5.76884546049012 8.09913227430979
7.60452890900117 0.774539912593695 9.45814335040659
9.59734641862071 7.52514433833783 9.90354552947715
7.40526717788640 7.72007610156392 8.43786052305371
7.20380348481801 8.11351575275906 0.502889959392235
1.68142825918135 4.51492115820600 8.25943460782102
7.74198349032732 0.936985127907792 2.14870234871063
1.19570843770030 8.53671837984245 8.39208898108379
4.81858428436884 4.60877817293334 2.87389899457268
4.77688689599144 4.69975605048275 8.27952771796482
7.26104950790373 8.16172348490844 2.47492077752295
6.60838747166813 9.01849345438757 8.53754891947247
==================================================
Total energy (eV)
--------------------------------------------------
-741.572374210624
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.121605236468953 -0.277889722752146 -1.28003826150090
0.481093850325056 -0.630887668365744 -0.702708336204270
2.76019840589244 6.026646810423809E-002 0.180510335473667
-0.552840492125656 -0.113419485965699 0.277206940605765
0.314613247727230 0.536282345301793 -2.45287956713195
0.623827732337499 0.838778790779144 -1.18297781755594
0.123986949736296 -2.89565474194655 9.917579614171518E-002
1.15420582048758 -0.310871878609194 1.44250800959718
-0.285845429642811 0.670409404576515 -0.547562946128480
0.889231675105985 -0.341093386494005 -1.07311203858442
0.325355335511359 -0.267638762835266 -0.505193294608202
5.456044346010542E-002 -0.431597609154946 -0.200057336780016
-1.85918940675311 -0.441359825716459 -0.196386955914089
1.96700925151093 -0.658917824872976 -0.478673051181304
-0.286041586316824 2.882992403055851E-002 1.75505360249806
-1.34956988448861 0.555496444769039 -3.950622591867704E-002
-1.58338663799873 -0.318367020035471 -0.372832618556372
-1.77052894629705 -1.17484004173984 2.49755734618887
-0.104986892555957 -0.252774115755449 0.898742829837032
-7.328979358812426E-002 0.642308992674250 0.981171825767268
-0.301201878445720 -0.763882142011835 -1.56850340825340
0.555584507099804 0.312853475743767 -0.990051193384187
-0.451891513623636 1.59768892829188 1.08861315757243
-0.616535257425512 -0.510149810377011 -0.594706720331691
-1.84087082434748 -0.505594682517217 0.584077919982188
-0.230752920350651 -1.05496331587802 -0.243059456588621
-1.57865320358996 0.703220945379004 -1.48423284899700
0.440698700741814 -0.183020065198533 1.03516299594340
0.185116542232004 -0.203965266213721 0.307139485667483
1.89331723602496 0.873291815616165 0.162979809527205
-1.54208048251411 -0.529116813344522 -0.431806805554439
0.119170532788895 1.444895509730637E-002 0.294943299180251
0.200935044354180 -0.183354439540746 -0.124710271277004
-1.73529325965223 1.98492771173428 -1.40128019464193
1.40858245381418 -1.70166841461245 0.483296515064881
-0.218240979286086 0.121749816652935 0.413358782690522
-0.943989791005189 -1.90538334382909 0.783840892867232
-0.937633970527582 -0.194190402289560 -0.171948990680291
-0.521792030477466 -0.559586519701086 0.143728113518062
1.10413812770033 2.22692887299078 -0.301825789322134
0.711350330990909 1.28914843399993 0.277810418572413
-0.121487513536706 0.366247968782007 0.495776460264456
0.315085148129289 -0.509008813586278 1.77327444943289
-0.513465525741677 -0.581516650407831 0.233916034088367
-0.807444863914633 0.118424086856937 -0.927563270900679
-1.25315636751904 1.12159688757378 8.318838198452141E-002
-0.108555137489385 1.00519962186014 1.44753110540444
-0.243319197814887 0.549905823933634 0.304066482879914
0.868595265979805 1.93850611134160 -4.788497059489289E-002
0.860697916124232 3.504705491857582E-002 1.14223546739350
1.57576798287630 -1.00044708714501 -0.228583875815299
1.33400905953724 0.387531296949942 0.724022494810860
0.723978048499539 -0.358869874159331 1.21487584641660
-0.904723776804365 -0.486704163027704 -0.426512045912173
-0.426034064180796 -0.609208860069299 -0.230019114731159
0.617406265778190 1.29750730188404 -0.957302587523574
0.350219265470727 0.179061427252559 0.654981846150983
-0.187639285616251 0.621813701101645 -0.850798011246025
0.190801575318661 -0.900556135308103 -0.279248693323639
-1.50734712577749 -1.62214176206538 1.52195428309549
1.27399579169713 -1.35733811773942 -0.255461644553030
0.259816641696159 -0.174621979621173 -0.573857816416554
1.02742374784796 2.203572935379521E-002 -0.396310722765851
0.412687454210708 -0.426963089524914 2.834920428734277E-002
2.09469640856734 1.68158726146049 0.215607349721780
0.232523327571630 0.507882692069425 -1.17847974776851
0.885781197469743 -0.410533085137638 -0.651877885073035
1.03953580488639 -2.011262392564383E-002 -0.751096701985727
-0.659824027540595 -1.12113008031886 -1.58718289078293
8.960570282657553E-003 1.21202442737784 1.60325823590152
0.397334561893505 0.298271066493193 0.599038509048412
-4.840377284130297E-002 0.627146984195217 8.115001360476204E-002
0.770878778074160 -0.547188684785386 0.210948478681365
0.217120544617163 -2.656548506998369E-002 1.42927707229540
0.496253593126064 -0.480127358251842 -0.505674280520839
-0.478600804510030 -0.248887529640843 -0.875969203975552
0.496378422918968 -0.531729764330206 0.560230708233450
1.50144885273343 -1.72803801621760 -0.759524341935903
-0.470416012023752 0.419180039895618 -0.407792695090188
-0.840203147881698 6.647824910887333E-002 -0.265457974568702
-1.46658008339463 -0.479434083558277 -2.654982147872501E-002
0.435535105231588 -0.577413159357165 -1.72248117364815
-0.760412371328676 -0.331704543184905 1.78452228345156
-1.04596168683731 1.22409723710636 2.34756450273202
0.475246043112298 0.594835653651479 -1.15594272053682
-0.346560902079685 0.220770388150079 1.17953424369702
0.470563592309127 -0.653260566726019 -0.868531504160725
1.21068816169242 0.499645914036250 -8.959838724576258E-002
-0.342533578252879 1.35569190902590 1.11734430578896
-0.629981713287448 -0.706344014245786 0.169087509438778
-1.21286341569823 1.38867022788670 -0.378082973984738
-0.680855701973110 0.244454108715733 -0.233884271901994
5.545566838587735E-002 0.773963073537144 -0.520963177483955
-1.17058993496029 -0.239639602811435 0.887398650512599
-0.905535987809088 1.40961079038727 7.964590340227701E-002
0.423677805269573 0.203592129965099 -0.235579268203564
-6.612900245461874E-002 0.579224411758722 0.337568131832188
-1.81749960854224 0.626808603318069 -0.368572349683272
0.983482558858039 -0.428933103527540 0.431494516881865
1.63961647713025 -0.156970342852305 -0.573179243062642
-1.42764985010845 -1.39414866325311 -4.863513735674892E-002
0.686740402875786 0.754910808641261 -0.234702556713449
-0.227398880495466 0.134347129329657 -0.383613030701592
-0.309736799239903 -0.405035771776646 -0.964660298346714
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.902164786006389 21.5143494913315 -5.03447271915336
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.8140393483278 -21.2176015032890 2.43554104829679
**************************************************
Configuration num. 492
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152794188714941
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98115181504397 0.283768431689090 7.266026215945091E-002
0.821844835529891 8.92232978547526 0.107113530635449
6.318863234261200E-002 6.848637422825178E-002 10.6922555989863
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86564117207409 3.88248402935727 0.271530243833002
1.45757623563351 1.75425334255534 1.54294289959358
3.61945946273877 3.74669639451803 2.93541526190010
1.59430857653423 1.75716040233139 4.26085576512761
3.92525533287826 3.93312439502107 5.59479942839066
1.58858452758944 1.77128129768827 6.94249689019475
3.73891241656030 3.85212080572958 8.21518665016041
1.47624118418313 1.85300588526701 9.51252408283679
4.37526122521676 8.60948039993161 0.198089226405698
1.84169427184635 6.14935704180874 1.61344679289667
4.02035489259883 8.18349989416180 2.94491457644660
1.91273645987067 6.10497079475381 4.23771588123670
4.75332552601265 8.68137062665443 5.56807077295788
1.81083316820001 6.18387295191458 6.76719779519317
3.97258390868710 8.14615422709467 8.17780705414870
1.98021608343479 6.10246375957590 9.66833137475928
8.69748989761202 4.41403178811825 0.253148180128739
5.70960856138571 1.74354890655227 1.36605102728965
8.10221196610981 3.87322672575632 2.85498150472145
6.08719651414272 1.91190531505530 4.12596014339944
8.64132405489008 4.37738136932593 5.52443424222147
5.96086649428753 1.81943777257755 6.79907819213771
8.13018618633256 3.87519358598692 8.14787992992374
6.03466534995013 1.97777414389622 9.55379846215365
9.27081821069527 8.81289449251061 0.219056040370068
6.04207261386377 5.87632526733236 1.24491095031249
9.31368853040864 8.90676141940269 3.10612457590968
6.69669469662877 6.59229531204601 3.98149890760133
9.22703623237831 8.98106595738136 5.71243617465972
6.01153808173682 5.99292199307477 6.52917082504294
8.86937306333389 8.57515112795906 8.35685511228051
6.67253631203862 6.51607539536487 9.26060244913627
0.713171180100589 0.938718119093381 5.60335221651596
2.93422936217948 4.55343787188291 1.60152970246320
4.37512930626790 2.84752576709016 1.48020732447304
2.25328137984151 2.46183324619573 0.171186497473179
0.737187040571751 0.995601760346029 2.92475721317977
2.97879545137752 4.67159459295641 4.27843734841168
4.58981716688792 2.94595019810622 4.28138002351838
2.37066350950416 2.42131640979388 2.92030093900801
0.488027368785261 0.891238593584024 0.161343705281164
2.96812923474974 4.70964099088149 6.83428881709907
4.58637762477542 2.94050047952984 6.77675528836418
2.38302411503456 2.54711383476019 5.56377456233821
0.738727536069351 1.29008809131752 8.21782234996907
3.05785731361693 4.66218339059634 9.62252498621181
4.58378805239983 2.90752604557040 9.49304186732776
2.48604573743519 2.65826092175294 8.20087782643983
0.899634365172050 5.19852301885470 5.49004767164370
2.54213594460125 0.307217152691623 1.45221759701864
4.84016118089736 7.61671887240152 1.50492332149756
2.70457571703151 6.70619214416719 0.256172613612932
0.943247933160994 5.58356088948226 2.86394372214669
2.87569509834997 0.383702823337660 4.21744323494212
5.25924626189489 7.76147771291680 4.16062796007220
2.92046562118366 6.85333371519727 2.99978318061528
0.927331720923754 5.20702521587895 0.243441276796570
2.82382825020165 0.394933338686007 6.91897958081256
4.98370777038623 7.55533350831628 6.84070402206296
2.77931896927881 6.88742225233497 5.50751512314513
1.09813947009702 5.38311136796095 8.26351911506029
2.59135319866018 0.348885202593271 9.52474140023217
4.95657342065523 7.60426106047956 9.50602193049199
2.72116694279685 6.98560103945964 8.21236475982471
5.15749129928426 0.764030780652834 5.57416253593383
7.53505583934869 4.83040673055926 1.48738515418004
9.17631325209504 3.32962880403391 1.63317670676589
6.60148172803250 2.54073351166455 0.259679516597643
5.39856944982095 1.03865951990887 2.87913409849028
7.68907868043430 4.98605371900855 4.05003604690670
9.13806504202208 3.27527465630604 4.24438436475903
6.89532336399648 2.75585946857457 2.86365696539063
4.81923150487772 0.840121131872476 8.499392382380234E-002
7.50183160534003 4.83590184471463 6.69323129376490
9.24548424786303 3.46894861393963 6.94167640212770
6.77072022049807 2.64194607955950 5.56999022582252
5.35047853279927 1.00046957365812 8.22824735712837
7.67874368488598 5.11229013074367 9.46073562998677
9.18903324065930 3.41708642235180 9.65919006002742
6.86886677498375 2.77887762804109 8.22603603125026
5.20920504205756 5.10050597726004 5.50537381323801
7.67725747402098 8.84652671020310 1.04216794338660
0.989267695708852 7.74176508705748 1.55257882082295
7.00723603428591 6.78585466112694 10.8014352573326
5.81146121520449 5.90546146353079 2.83189484000381
7.50592359491851 0.670299896345378 4.31562921294402
0.877520494241641 7.72341277001313 4.34790599988495
7.70035016284582 7.51362868095990 3.07208670765121
5.21347965921195 4.92074620929704 0.194567848976416
7.48380836843799 0.657845543330622 6.87693994688224
9.52626942354284 7.60117986651265 6.80751927426335
7.08079537439987 6.87544392728332 5.55386771827395
5.90265573783042 5.78927476708136 8.10429763934139
7.59946495286463 0.764269402303123 9.45822975817193
9.58832600337585 7.51182999737040 9.90645481971027
7.39667827239072 7.72212312901736 8.44647141303578
7.16928691979789 8.11178636080804 0.545929859508209
1.59571424926964 4.50436469584749 8.27173435711647
7.67802410329005 0.954363902228227 2.14575933718125
1.18554081291591 8.61081862987292 8.32997647773935
4.76936472515320 4.61662597418000 2.82589751882213
4.75402938091839 4.74075903656009 8.29118451850527
7.27550199816609 8.15701478814132 2.40692789725141
6.63339315361416 9.01768602135747 8.53985672678837
==================================================
Total energy (eV)
--------------------------------------------------
-741.689602742790
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.208373234087764 -5.786338130757080E-002 -1.27511911678596
0.691592425190373 -0.636575308476858 -0.792487562483748
2.37169520462330 2.294506942517372E-002 0.288795025005885
-0.702391968471758 -0.168141326024056 0.570869793803516
0.276526994376149 0.421379698422228 -2.19389541919476
1.17732878906251 1.12674380393707 -1.81998468247881
0.812481048770082 -2.10699996985378 -2.933165559379714E-002
1.63436448374767 -0.141622489985569 2.06689997315385
-0.269071612112612 0.401719460506260 -0.391272414070179
1.22712191730870 -0.330377773167110 -0.801242677895458
0.336752655508209 -0.487999654619163 -0.566936024399187
0.139632368069144 -0.206253452861338 -0.284780124367430
-1.77441107326425 -0.791346487240748 -0.271707399371981
1.73508071381567 -0.134249990250432 -0.130417203507175
-0.332050824394145 -0.488526895120802 1.73428677551373
-0.458046856833481 0.752682729831832 -8.145519616061138E-002
-1.33357341160449 -0.332070895533775 -0.457200483587426
-1.50478517069624 -1.09160800945706 2.23074418587278
5.412261660983565E-002 -0.134557237038487 0.927780118130439
0.141466008200375 0.682189972285012 1.33089868615436
-0.694088198944542 -0.408717388482985 -1.27643250783007
0.717778934984695 0.589396340817738 -1.17108336306376
-1.13611904903560 1.48227953438546 0.865018919889669
-0.562596595041473 -0.472346038819734 -0.597818766954725
-1.71865604880007 -0.737820273756546 0.615577393922854
-0.189373268582567 -0.768020777814487 -0.246030340499699
-2.01479727697474 0.904117101153925 -1.64536203434082
0.333761011751502 -6.424125590114217E-002 0.594682974316333
0.454201897707339 -0.582735606326260 0.407267385070110
2.05019140334804 0.930376014224814 -0.128897188154445
-1.90824438220822 -1.33779860367155 -0.866054302154581
-0.138797138117111 0.236834041261330 -0.188152203819852
3.578248840154714E-002 -0.467014706541066 6.418983977689906E-002
-1.80701874600510 1.65271870378149 -1.56049199328624
1.25599851086057 -1.50807697889956 0.304940223142810
-0.507447438099695 1.005534101832473E-002 0.203556984303206
-0.636892576663173 -1.86223077895504 0.735228528607524
-0.544778349618790 -0.531013861648610 -6.043628018924083E-002
-0.439326176731090 -0.550346143669594 -0.102118712936180
1.21392848067259 2.26096256941210 -0.760587233635387
0.695886979682156 1.27590316199147 0.299993018020606
-0.346980475052468 0.266768947132735 0.247333869788213
0.210947470367124 -0.636543677526459 1.88583937057656
-0.567980437043950 -0.554657725845491 0.254216659925878
-0.957682761277017 0.269047723373860 -0.872522288088996
-1.59990890420447 1.02208588511161 0.510072008505379
-6.751387303011422E-002 0.921309076414934 1.50952533487394
-0.392625795885734 0.485577453354574 0.373949566333406
0.635696523224303 1.80819478371049 -8.076474987556773E-002
0.638315743093696 0.171969242197889 1.22383752519115
1.66574893303194 -0.984974699060127 -0.649835708865118
1.12044712768072 0.475981861074779 0.255327471421452
0.587739101319076 -0.368682883741927 1.36855410608536
-1.20211111237926 -0.279914549176944 -0.396379089587998
-0.525514989644065 -0.560874125831053 -1.029818479994284E-002
0.370157489811012 1.35193839797951 -0.882228530440438
-6.086240563075801E-002 -0.142350078898536 0.698081712814447
-0.281290940128525 0.655944767734502 -0.779823286992374
0.223118993216208 -0.535191506374515 -0.597204027510277
-1.45716967784352 -1.48728930710544 1.19925292121889
0.378737625203845 -1.31796576673251 -0.300769495325456
0.373418781976659 -0.436133235354575 -0.678547856952551
0.635305512845342 0.500200418832214 5.302100454115211E-002
0.557094961942311 -0.130959693041878 0.130440204516197
2.18068963297887 1.89620375464571 0.500696046752358
0.398496906075936 0.204317621150114 -1.00419068388800
0.546591083801716 -2.791937237737692E-002 -0.746994277319135
0.785164199465503 -0.143326518892017 -0.456956243419351
-0.637922197042524 -1.02290789672777 -1.72776803520682
0.133040528630485 0.893333739199232 1.47995029780445
0.402581625021475 0.376617504539392 0.602252291371065
-0.279973633540646 0.669571327247512 9.956762048162209E-002
0.827782494527898 -0.305467973538262 0.362539244892869
0.630864647081256 -0.309547119043513 1.33389682388207
0.413709128204687 -0.485251740881128 -0.281633593272123
-0.784396210006115 -0.686351868249030 -0.877799222419584
0.205160590148277 -0.489330507656153 0.141941652951741
1.95103421498800 -2.23929552917278 -0.667801105249360
-0.791805154282893 0.687908638170009 -0.617654809604689
-0.180869711806112 0.413251484679952 -7.901171714929965E-002
-1.33505552892643 -0.236987248729136 -9.896142740600128E-002
4.673607994806307E-002 -0.641470822988049 -1.54105459891114
-0.892649067584224 3.209370282226597E-002 1.56459605052778
-1.09354580904622 1.25014447406548 2.84323256820461
0.435493856096519 0.344829346427495 -0.989347130203639
-0.675118852221615 0.581124070380563 0.745160384498395
0.778130560211378 -1.01613549022051 -0.852204699044737
0.856902544417096 1.14547602307929 -0.691233195942941
-0.377987982848218 1.05510732999816 1.08083461681894
-0.962079477753258 -0.151773516379773 0.423068890644542
-0.728177308528694 0.843818133672182 -0.349541771453814
-0.910687362894984 0.186072549061027 0.314112522322993
4.844676056578411E-002 0.431451993105013 -0.526522076870137
-1.06364141555085 2.556487559653271E-002 1.13324792799262
-0.855515548570474 2.01756675451037 -0.216012588841510
0.785192207689454 0.463238101466595 -0.262877210862509
0.143869859716506 0.520661991267972 -1.035211428891473E-002
-1.10390118991701 0.243789459852261 -0.375582673168012
1.56276101399876 -0.757265264661418 0.794555459066127
1.68510461979271 -0.628773983370943 -0.253920071940669
-0.827013355308469 -1.08685453676396 0.160057367405675
0.322247974727958 0.210247317233105 -0.333787426775043
0.284960412006306 -0.503765574939725 0.324944427200230
-0.331002954171710 -0.601264477874537 -0.901078854369888
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.59413891018870 19.7392716569771 -5.46671179194571
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.1447548105264 -16.8153303836084 2.72624789634503
**************************************************
Configuration num. 493
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152908722569984
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00435592817104 0.306657673928169 7.918293532915205E-002
0.822938566963125 8.93378605409096 0.114484460696682
6.323356858060643E-002 6.853507792538213E-002 10.6998593359954
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90847968161616 3.89025907958572 0.159535588608119
1.45685724228186 1.67370414108189 1.58621193503955
3.66706683831226 3.74080456671991 2.88709937793344
1.66472793170817 1.70522106151323 4.25448672519488
3.86866769494848 3.99897760904879 5.54057860406539
1.48318968464484 1.86739820421526 6.86718026083919
3.75307999929697 3.79762607955252 8.22735102532276
1.53232906736218 1.83121803534112 9.61365573098176
4.38057495114186 8.65077203506917 0.245621262492549
1.92371081294647 6.14313936151657 1.58116386977063
4.08725106914915 8.17943170674224 2.92575445137986
1.89343580838831 6.12074470995041 4.17125143068244
4.74078582445145 8.78670810837342 5.57220285040400
1.84377025742455 6.13148330762153 6.70346222068843
3.92533845160114 8.14586551151628 8.26675601840100
1.93166808175126 6.13459791693141 9.70958484155915
8.73672399975760 4.41637589628545 0.273250031094172
5.73475662310459 1.63675142633347 1.39847928311450
8.14288710791513 3.90057745084375 2.88331114522818
6.06893177407457 1.96394232436728 4.15998108651641
8.65846233455441 4.37317695734929 5.50766737691894
5.95801480948354 1.92330064380928 6.77640029260028
8.08139791241081 3.88932798584108 8.22444402642712
6.02453118173639 1.96104702406774 9.53541224299868
9.18467114984723 8.86208986415246 0.245085897943608
6.15442823183710 5.70932334309984 1.27190076111130
9.26810503396967 8.90406533526718 3.06037146494584
6.75381669768072 6.60739683013504 3.95005733853521
9.25068691951988 8.98286020995864 5.69552125373364
6.10782788733742 6.06449250753696 6.52881848652118
8.87976963287935 8.63419632944234 8.35134499896938
6.67673597054006 6.53892119983537 9.37363396135849
0.702357406346689 0.930575224168776 5.54424560772176
2.90037031834361 4.64510017741315 1.48534184369316
4.47976934602915 2.79809180638398 1.51666996733611
2.25522693076254 2.43844265168315 0.269673600576554
0.673018680162680 0.978890785135657 2.94901860229901
2.96807168584971 4.66718660551988 4.23488606399004
4.50620316191338 2.93181260642891 4.20684052172662
2.46810043087609 2.49959293419847 2.93519071189481
0.521457904788899 0.979411643943057 0.176363126445693
2.93914735331126 4.70861548257431 6.85251807937094
4.56932936372828 2.93423126268471 6.87835461059261
2.42778072405772 2.53247129686918 5.57149331391795
0.620189090853906 1.43478772147810 8.23111451699724
2.96029649088011 4.71742758036654 9.63437351884900
4.59308769471225 2.98086973925101 9.64049523969721
2.49285189022123 2.66502538893994 8.20001625999750
0.914923898174119 5.21022529795058 5.52658780591644
2.64950053608658 0.356727023150211 1.53301608375551
4.98383214815738 7.68318018603558 1.48165679660652
2.76527346933984 6.78111775416220 0.264829267893672
0.968352643683346 5.58846743740592 2.90516316029213
2.87319108712675 0.389271295089239 4.10006424743433
5.21994048168866 7.76688522338861 4.25043710230976
3.01234255863330 6.93305942316288 2.95642937391804
0.870493449356956 5.26913579228512 0.341987583908723
2.85924350201260 0.418502799242860 6.82990853435477
5.03224039486146 7.51318154088883 6.78215909261487
2.65412204571881 6.77292509940506 5.50389863563147
1.08505744368152 5.48690493288508 8.20269826332601
2.59268700247984 0.367436036678833 9.44753650329626
4.94966138389487 7.62883295513873 9.51026767674382
2.73357453829534 6.99542339985622 8.23071781834631
5.27738739291918 0.839786382184341 5.51154036626789
7.60275792444952 4.84498264481502 1.41913302275546
9.26766106932266 3.40484447098409 1.60581854663015
6.74152692412316 2.48983063050427 0.209619954046369
5.37284802479173 0.981311362658937 2.83982043431653
7.73434826385584 5.15923102912850 4.15042989215514
9.17709699737257 3.30673636782202 4.30204859819860
6.92846571773326 2.74739468481469 2.87677795939483
4.91361292289000 0.790057315653904 0.140687118672139
7.61508533098581 4.90039460377353 6.80531447117380
9.29360136914972 3.46120320657700 6.92784543928476
6.67626111394138 2.71442668280676 5.48866809262240
5.45034458446521 0.998911777397359 8.27856522426665
7.72436256184435 5.04339046600279 9.54038052444635
9.25618380030045 3.52404515332693 9.62993344971518
6.81461412849094 2.87584340796860 8.17763888388600
5.03180620412233 5.21999836975549 5.52308875336260
7.69162490562858 8.85987307015682 0.951620214830246
0.989244403406967 7.75477854603242 1.62813495292314
6.87303222777956 6.81198731374186 0.302541798581705
5.83209413592760 5.95954563289088 2.82618111876764
7.42567384103330 0.721528311173489 4.37110723646517
0.901175164791578 7.73287710586722 4.24866859944516
7.74363753000426 7.56421800594938 2.99146172402578
5.11334883709436 5.07115035299224 0.272428630077780
7.42211454085638 0.657003360391911 6.96018667539886
9.47398134522186 7.67606380740116 6.74825202922619
7.10207275647133 6.95143234524092 5.53491755345843
5.98856346830638 5.84747570891001 8.06660547513695
7.58638904937622 0.754877830615326 9.52543368297848
9.47968492641743 7.59974811846304 9.96358952909635
7.36981386710634 7.77594672246373 8.53996119196265
7.15828259981238 8.12729319796073 0.497475398946251
1.27306041529530 4.47325323966823 8.24486571775842
7.81022104788400 1.03065711999696 2.19421680409012
1.26665965081202 8.48827120412628 8.40646531819404
4.70983877554043 4.70807413505537 2.90213493491045
4.72101382280006 4.70814590042116 8.28002561958509
7.28287789805537 8.00603524496302 2.25508636754050
6.67759637173714 8.86808333176495 8.47958959950038
==================================================
Total energy (eV)
--------------------------------------------------
-741.536847918793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.51663800586668 0.492518224447332 2.86850612582829
0.972124995706242 0.942655814653539 -0.536198827897285
0.940306400530163 0.666815714384080 -0.556031090682779
-0.267742174421377 0.431203633931424 -0.540188463098385
0.575175283382718 -0.230934793788072 -0.195626397267352
1.27313636175049 -0.111751507544752 1.76357976031827
-1.58955797128930 -0.752341094306104 -0.939216482627470
-0.538100571161411 0.329622577339218 -2.53251414722211
0.661958499324940 -0.493957491762396 -0.674112507899115
0.138009423318089 -0.301387254275707 0.879969535212402
1.82105891559777 -0.176142636902335 -0.604181847257749
0.810341003726532 -0.349243558150563 0.896228541413899
0.186200401640414 -1.43813465361975 0.852808209724313
-0.945675411862368 -0.717131580710750 2.52059944119736
0.817027088730786 0.471056600052074 -1.98695780270578
-0.278932121426980 1.07212382976785 -0.755197576265266
0.458769486131068 -0.610994545043706 -1.80936933126031
0.268169686138578 0.890490116747257 -0.676792677060535
0.515029686818454 -0.580970448721376 0.960150609059488
-1.32718101587039 -1.93898538142948 -1.25365640746526
0.527807032447473 1.57896929999004 1.44752784914815
0.560727292373760 -1.24567685089098 0.458303829407227
1.53881863352822 1.29281817815950 -0.537855317491283
1.11019593192173 -0.706249686618632 1.12464205919469
1.47407480811359 0.537750443009681 0.472187550566101
-1.20910640498924 1.42362223253571 1.02911522710791
-1.48991690571227 0.122384174565725 6.189066010418363E-002
3.017873202966401E-002 1.81283306573746 1.98486854258971
-0.992953570572197 0.243527579972465 0.391366624290261
-1.25727932742310 9.163233324087165E-002 -2.26193939641254
1.144346705517108E-002 -0.445925888813579 3.721901669095476E-002
-0.852667524517707 -0.313535420822223 -0.819516025372399
0.111966012857711 -0.356248188292244 0.532743919590194
0.576312135142140 -0.999475007343301 0.582689693983946
-0.482322701088686 1.77496142526416 -1.23479668980975
0.699077552389974 0.394673033699563 -1.21493452599147
1.43631982796419 0.200642314049939 0.342060585024620
-1.15130701554230 4.582164036551126E-002 -0.366926962762765
1.14260109055510 -0.386523992169777 1.32504709131159
-2.45326933065674 -0.524248618176325 -0.883537415706655
-1.02121517263550 -1.67400517026262 0.768206653519191
0.242580321637460 -0.463082784673071 0.119448645885603
1.282661293792405E-003 0.223314141223664 -0.626374163786352
-1.11696394499505 -0.573138657211120 -0.527752891066200
1.07535281944324 -1.19311936028159 -0.111881060701994
0.164774720440558 -0.584205092942018 4.210983464033126E-002
0.264795111770812 -0.419546662003733 -0.801590929310370
-0.503659115498269 -0.257148358865496 1.09466600115412
-0.917421326641488 0.365836304358263 -1.07980435216563
-0.578587105569087 7.943287072463837E-002 -0.162869190695906
-0.470881348071844 -0.110233607591648 0.911078143650015
-0.527834681555653 0.426298675267025 -0.979169106722996
0.857758841553269 -0.189820601367349 -0.942272935126943
-0.922075515055939 0.282927957760379 1.52719126213366
0.220741225517557 -0.675551735291892 -1.62286612792486
-1.55833568660103 -0.949070035925231 -0.207077028876357
0.401593331326657 0.620221704264239 -0.855079189114364
-0.253709294035004 -0.627041493850981 0.724179822032568
-1.02950617906410 1.83183336092856 0.197885161669379
1.61528930120849 1.57694539566401 -0.685387153942166
-0.576310384901578 -2.29761593560644 0.907224926818380
0.709899709121185 -0.251927748402309 1.25432203723521
1.04393153042783 0.397215205795741 0.907739153011875
3.983466865220139E-002 -0.250076777254805 6.679863188761301E-002
-1.09682946223393 0.409873792585657 0.746569824644577
-0.848160285459170 -0.484304434995263 1.76879463499770
-0.582046797801515 -0.459921867987717 1.29758658721820
-1.55671324613085 -0.501513493369606 1.02213614027932
0.619344314551914 -0.264486257250009 0.794540984627610
0.750468877415432 -2.63820169182563 -1.20096265889896
-0.590484275080092 0.794332591234038 -1.04835196697472
0.308435041680826 1.81973191242041 0.186744533292993
-0.940794335889278 0.303677223363683 -1.49044479524420
8.616452154566376E-002 -0.479693952306555 -0.706005534751841
-1.16387454350580 0.873072557024333 -0.594856391607740
1.00907187425489 1.34623697227096 1.35760246542635
-1.14746768482421 -0.334526942002988 -1.08471432769765
-0.644219232339970 1.17269381463747 -1.158335714528414E-002
0.139548935242377 1.106225976708841E-002 0.426363049499382
-0.722092726269596 -0.654692034899613 0.775465542426309
2.39390821398040 0.294029032719677 1.19647794732444
-0.207627125556699 0.225756374569109 1.70431220070215
-0.963162650587935 0.519592672971469 -0.490443858920931
-3.329851740824653E-002 -0.730231918886928 -2.12504369093485
0.872334248876967 -0.492544732695714 -1.14343796546232
1.46261052604930 -1.07410149989371 -0.233342912251290
-0.136593417369368 -0.153869120817757 0.586888450900106
0.798224540111256 -0.114175293870597 1.10789188410776
3.722679936888548E-002 -0.723409018994610 -0.648389086388553
0.470055672625775 0.857675515927854 -2.05619469419818
0.532278602179125 -0.125115272342973 0.490678663543831
-0.220956789401602 -0.189096587133876 -0.127988046169801
0.205551506753106 -3.193257575623828E-002 3.45245419914330
-0.321137114715687 0.815901376094099 -1.12427246245538
0.883683576229416 -0.226430424381986 -0.138846494119024
0.809638717370016 0.192848712256090 -0.154344076555560
-0.160138854774762 9.025275899194350E-002 2.654714996712081E-002
-0.205849480680769 1.50723731364974 -0.270065616244716
-8.652605931463499E-002 -0.434412389949436 -0.544049977735650
0.180438746108212 3.402402850245553E-002 -0.632385100741226
-0.209527410688147 -0.673126886675007 -0.508553544273027
1.35979445253177 1.35928956999198 0.104582239278591
-0.286443984570171 0.500939241719081 -0.469431500657460
-0.269765857731628 0.222252807147057 -0.284795826766298
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.5308955478480 3.07165577031074 -23.6474355190372
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.8669346509489 -23.4730683629681 -4.47557455364199
**************************************************
Configuration num. 494
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152908722569984
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02288887120122 0.334808511402091 9.122194792914821E-002
0.824413200709703 8.94988695664460 0.113091959861231
6.326064444438692E-002 6.856442383256144E-002 10.7044408888057
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83426798669059 3.95757192618024 0.191013865505359
1.55153803376303 1.67170023545953 1.55767737951717
3.74765387630810 3.76336631020729 2.86762608335149
1.62171865881683 1.76276337645701 4.19893244881615
3.84526742154163 3.94430942014299 5.49280912352476
1.48584912659544 1.90098151044664 6.89269121285400
3.78220314363720 3.90634075627155 8.23402391886911
1.61012639406137 1.78209115300480 9.55762255179708
4.37850317951586 8.65243053901173 0.227726238433845
1.96722112862453 6.15417470941175 1.60121772685055
4.10110874417500 8.21867564876944 2.85570732736428
1.90584697264695 6.15926167429905 4.15821396709803
4.75199265835185 8.81550276070086 5.60417797315015
1.82959319964525 6.11700323542418 6.72504929512090
3.99698653228960 8.17616706210129 8.19320244867940
1.98194620020469 6.21392927931325 9.71802374394630
8.83067298592543 4.39226796848635 0.231257412944939
5.73348746798622 1.67561905900593 1.35178503738444
8.18693572729342 3.89879625556666 2.95650975754661
5.99834827931553 1.90065488751002 4.18400988577883
8.68088545163928 4.41886984613499 5.58292715260569
6.00414733649646 1.97870236638244 6.81709015274220
8.21369901121332 3.97650394639521 8.26590136902601
6.09851703852630 1.94881961766383 9.55353683255414
9.17997443236662 8.92915117192575 0.323415916503519
6.12577890190817 5.69305190735948 1.28303273104085
9.18415386058075 8.94867137010351 3.11403238656058
6.77680823243835 6.64147850590874 3.99217072714520
9.28486702968688 9.02804980327405 5.70582446583130
6.09567891685719 6.16317247971939 6.58483685043047
8.89197774362705 8.65596808090343 8.38519234838800
6.67890611773035 6.57276867127591 9.41695261878439
0.667847923756417 0.913168259534062 5.52709158012160
2.88360585654306 4.66207597118354 1.43738270929285
4.49040472432374 2.96329289702687 1.42603363520272
2.31131934166963 2.45308549510267 0.175689945058922
0.744435633498257 0.912390169115911 2.96109446895258
2.87192553079903 4.56747955788900 4.20048620785330
4.50484779938509 2.85833654042466 4.32943843154319
2.32409048892812 2.49157165975811 2.83258274024885
0.513554856396039 0.896730431701697 0.250111866759829
2.95085858239602 4.67734393092801 6.83540711245044
4.49934313783133 2.95465802363574 6.74457920413307
2.30904728734801 2.57084937535954 5.54334165201910
0.726719799279083 1.39858160454053 8.25285585422338
2.88774580642703 4.76279706859238 9.70341703557671
4.56672506993528 2.92200023344185 9.56184413519776
2.42666606016468 2.77131131379020 8.31426078171226
0.818050006947717 5.29256410255357 5.51292912293237
2.70886973736772 0.392339441811042 1.56075168022457
4.96722919998365 7.79400383467898 1.51425174039103
2.73165711726708 6.92741843036732 0.233404852697949
1.00394721454272 5.53871361714436 2.86423716317110
2.87842547664023 0.386793762763420 4.20593799924491
5.16579341883119 7.73149514524433 4.13387941869819
2.91728073569414 6.99308193353710 2.84622365054988
0.855758870830377 5.38336791367785 0.304541173314526
2.79914715904347 0.458023501351698 6.85307436069244
5.02620099070354 7.68518451687815 6.78770414441613
2.70333516183899 6.86799746676991 5.47486935298404
0.986165054208318 5.42333165421854 8.16975376652807
2.62278227644287 0.322265150356235 9.53446252736557
5.04875109609674 7.77491089135471 9.56177109999770
2.83509601135631 6.98726292701980 8.24752536957690
5.19310004322573 0.943779508842305 5.58066189257383
7.56987723267321 4.80268971037164 1.48760655612623
9.24692604650025 3.37797591072255 1.69231758331952
6.71308015409303 2.39270930528574 0.314535559685606
5.45928217924964 0.881282626055373 2.83452385881711
7.84694343004347 5.09110059677951 4.13144189242182
9.23524991063254 3.38694346876996 4.27133246870249
6.84257209458108 2.88029622295000 2.94104628000575
4.83519837669740 0.856078805680514 9.975312891930649E-002
7.68583482556485 4.92445425420873 6.85022543454948
9.25212039906563 3.44911883160110 6.91820884814649
6.72579901113769 2.84171805516291 5.50756571061067
5.40229067786650 1.08870551817525 8.14043085036894
7.68580142803564 5.08877499996917 9.60754662290257
9.26588765817712 3.57963646074103 9.62286090457471
6.78537157202947 2.98194516066859 8.35943514490769
5.15955483849903 5.29690187254918 5.60416346154383
7.69472494180943 8.92918397473625 1.05529106754364
0.894165451453570 7.83103369337490 1.65354768051560
6.78693424605539 6.87290773622789 0.231926756579973
5.84868671360880 6.03776246619435 2.80380728404724
7.45383512617609 0.679790844307571 4.40191268945728
0.844863473316187 7.68833891052426 4.23825313416623
7.74155272968322 7.58617329002324 3.02001978853483
5.11882424377281 5.07125551797688 0.277273354478569
7.52100287747814 0.683164571895075 6.85956253493574
9.56150072119713 7.72357403726476 6.83260911767034
7.14002891461671 6.95678152994683 5.57460929494536
5.98157297370628 5.91782553408766 8.16760878813921
7.50520999964000 0.797474792834254 9.49489024067166
9.51177979519628 7.65356418340249 9.97323478425260
7.36922207186809 7.86399214648982 8.51477896959511
7.22269277471934 8.25052355344127 0.540841765037111
1.41599529144785 4.56949199440946 8.28758413313976
7.92119752460355 1.17236342641873 2.35128680013816
1.30045696870967 8.44075774195742 8.53145238799904
4.78374687736266 4.63852325592266 2.97653784103053
4.67401905980726 4.94363550396169 8.31676124844584
7.14066253397411 8.07476611973632 2.42947327642094
6.70478673618916 8.72062180435724 8.14930131106274
==================================================
Total energy (eV)
--------------------------------------------------
-740.785306144364
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.201123748588990E-002 -1.16295814585991 -0.579752692566981
-1.79835097390337 3.379620387317007E-002 -9.093463043280217E-002
-2.20331232383316 -1.47030838644787 -0.247784162138075
-1.51030278635828 -1.37699680614651 0.694754030872140
0.919942824857527 0.783443234295768 1.34987160364012
1.24460931633150 -0.947514203097693 -0.118207272046809
-0.768020980121619 -2.93205085205607 -0.843749695850640
0.172670945017857 0.337181838397439 3.954419859537418E-002
1.21858548309809 0.232797410960645 -0.495505010099779
-1.38209071620794 0.718513370931224 -0.371607638538505
0.249925617038113 7.491766045411104E-002 1.92062814386361
-0.650288342623824 -8.622800219316787E-002 0.420291431689012
-1.46197272429544 0.526912375255739 -2.09057136764403
-0.132879445169526 0.573022244896856 -0.217782028774815
0.264160061392792 1.40518527110734 0.800434417374607
-1.59262184901183 1.22767436692569 -0.575058360936212
-1.61026696766009 2.43730391485458 3.05222850418334
-1.69988756090397 -1.20484202901963 2.26768189937447
-0.653845540705068 -0.756592898347822 -0.379923136658312
1.62405148527469 0.386407638553878 -0.173397977914617
1.143212619011080E-002 0.329604987322595 -1.32112217009852
6.509227955631675E-002 0.436891762662959 -0.493931695618449
-2.20887814782695 0.503688816612739 -0.443660927091705
-1.23148575009180 -1.18499245019959 -0.629972436418404
1.87506290283119 -0.262328645622382 -7.725951405225479E-002
2.10560114812258 1.83607351491568 0.242172770113354
0.348325563448288 -0.164440171522573 -0.346125234933947
-0.616200091691166 -0.357616414095116 0.801268829156591
0.612675011129167 -0.658091234009051 0.447413992180993
0.110966106105868 -0.899283812991255 -0.690700527206335
1.75094223539950 0.451605542786083 -0.713150503792428
-2.247588262767954E-002 0.571380262383962 -1.21745017636085
0.789142514393099 0.374773062764144 0.743838983248174
1.01682992301623 -0.401592828442536 1.82125713901845
0.119261289030549 -1.19186180446521 1.40293454811641
-0.755657174060059 -0.186464743752085 0.630608163723773
0.830456189569787 7.363198880250312E-003 0.129814582125658
0.629410530632026 1.02167167891059 0.137944893842089
-0.317178650355299 0.650523134784721 -2.49862293868536
2.49060083968983 2.00698869225972 0.421267409548626
0.305092918918456 0.647753792986433 -1.22030404790658
-0.974478377534839 1.13562386683074 -0.371876440646577
0.636948464030241 1.01978894799174 2.28082808244520
0.122067164033782 -8.104059755078087E-002 -2.741663843150921E-002
-1.07566060643299 -1.69942859256279 -0.636784149059208
0.855698901861144 -0.369846857588304 -1.08684413677747
-0.310668042369859 2.42683126316633 0.664001527740045
0.772064967113585 0.214791477333241 -1.14681766786931
1.32206677325991 0.610282953781061 -0.351816959725486
-1.22259576926556 0.925789119209948 -0.931698828782912
1.09819051633279 -2.05974384557041 -0.389504642214604
0.132053176371765 -0.303605389071755 0.516480559127239
1.14719098392712 0.615326857138745 -0.155964338458649
-0.798511040920363 0.618144749163510 -0.284033917376938
1.41746656817923 0.231650455918492 1.73795126567512
0.166419583406278 -0.704641506224175 0.926485927933469
-0.208733631014046 -1.65606156282165 -0.175683118553824
0.183122586125474 -0.556727288146471 0.889847158724805
0.584782709040373 -1.38677144401703 1.38113364274994
-0.203823021029570 -1.18108688704809 0.767137369486617
0.487878147870654 1.15422841972554 0.819529018553586
-0.664350407381272 0.778022934767676 -0.599796693315656
0.107545718204256 -0.882711326295284 -1.48655892283343
-0.840141660104610 -1.00958753904543 -0.125692420863222
0.615207219327747 -0.884145109536989 -0.713123207302400
0.398154738271333 0.229524621177365 -0.663611397927843
0.522543197397066 2.394851981502447E-002 -1.61764529277761
0.464702193642236 1.57931712184553 -1.26701187105792
-0.371161091974462 2.04263144596955 -0.331844123381009
-1.69653895860821 1.20802970952662 0.167235011716833
8.566377655357658E-002 -0.490374426391065 0.427398478102272
-0.260249930934501 -0.175535037440806 0.662282767398404
0.536700000835672 0.165375452741103 -0.150707722202956
-1.30376371242755 0.746561825974106 0.629171236728412
0.142988575779400 -4.709315630623890E-002 0.440477704369595
-0.356487974094726 -1.47219967901365 0.914985094175101
0.361514531284293 -0.882203369703839 0.267445799239098
0.596589910357715 0.754510834115352 -0.528141605785056
0.817473238330925 -1.43914926543926 -0.198848121830278
1.78504486655779 0.424460628400406 -1.55165245332571
-0.792260381619147 -1.39834997857102 -0.376660810319721
0.135785254228301 0.941082390850196 0.594657181533677
-0.450593461894434 -0.732023751897379 -0.576917378899031
0.543638885263988 -0.857517929615695 2.36830069234329
0.770787815570532 -0.973659648142734 -0.119701112191818
-0.500447456233230 0.120345805134261 -0.346584587426820
6.251733565236413E-002 -0.314345907277288 0.958550557203961
0.689967599123051 5.906686653965955E-002 0.879876659263016
-1.26117749281990 -0.774003606623483 -1.36701328117276
-0.867448904799060 0.800679145776859 1.27462225157952
0.290773635161122 -1.511639507757521E-002 6.328431829452875E-002
-0.448842829256280 0.588332683734158 -0.130574327008685
-0.291799832931767 0.140681228634816 -0.818092560523115
0.745524223771556 9.530521096679985E-002 0.359496915973526
-0.689076140998399 0.899393373832710 8.758900852113848E-002
0.139190089197075 -0.626912247553195 -0.811187634316413
-1.21223482627384 -0.957213608867876 -0.366076376558672
0.418724675508821 -1.39141290631982 -7.221731604443048E-002
-1.08420460229411 3.376583403315434E-002 -1.38194498536368
-0.573483772419233 0.693453562756633 -1.15279686667270
0.923025707090542 0.799723780891941 -0.137819940005388
0.345664426462309 0.176980049080973 8.672465115351181E-002
-0.252496322950982 0.467508046363827 -0.411074291701120
7.049796293219474E-002 0.267155283039498 1.16677117931867
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.4253778864003 -8.57834378303883 -21.1438131773506
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.9237923786165 -16.1110477745628 -5.51691956386624
**************************************************
Configuration num. 495
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152908722569984
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03115139205232 0.358280181498488 0.105007972146746
0.825035302022837 8.95697638238079 0.107366568395865
6.318001057032738E-002 6.847702960563300E-002 10.6907966942819
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79188331172094 3.99992978682533 0.182702993507772
1.49867301667072 1.72150330879540 1.50351987755399
3.67724755139182 3.79293692825467 2.88808242042568
1.59342732794377 1.82571992909726 4.20097984080908
3.87253172027836 3.98137923211410 5.53230175649229
1.51702020327513 1.82808255712110 6.84630584225464
3.84187810192441 3.91424896166747 8.20445295391709
1.64478854692997 1.82593591421396 9.48433391934224
4.36623258536002 8.67112857898569 0.224291961727519
1.93525496975060 6.17376459440963 1.56629595105577
4.06734553639058 8.30702778397490 2.98272192467577
1.86967416285598 6.23475207481478 4.15932051230880
4.73204320068232 8.79241742786535 5.52996184142747
1.81434011020963 6.18341948295228 6.72016746123669
4.06153891639495 8.26539503517376 8.21162892989969
1.92218708011567 6.28414049526488 9.66402726235988
8.79295722125651 4.44396134843701 0.307101531277653
5.69718468532451 1.81465321300573 1.42196911832450
8.11482932919814 3.83754922253441 2.96213170367135
6.01077651874691 1.92346730270752 4.15477735117854
8.73115709832417 4.53705757504668 5.59684070548074
6.00584567836033 2.01136429853151 6.77519133279143
8.21609572296727 4.08277889290500 8.22844212538856
6.01365273103462 1.98501040414596 9.54538559394669
9.21411793615431 8.97001011999109 0.323727326878703
6.14973832426288 5.76042371164764 1.27783773983686
9.20309055873940 8.95808936699404 3.11214031150820
6.72987680101822 6.65463230058193 4.03291578890137
9.28387325808505 9.02795469119655 5.75229556041910
6.03807552592094 6.16382821241985 6.62233810485151
8.91621837608757 8.75353224646283 8.37886824921421
6.69750417704348 6.60132543332359 9.42946176104537
0.676510607056566 0.883736874915606 5.48483185879669
2.98138106069677 4.68244396862805 1.54540185410803
4.44958280238602 3.01586308455002 1.52764733709936
2.29693029680712 2.40664858388912 0.198128049390144
0.735679714559182 0.978448817227414 2.90872083548226
2.90023847885831 4.70413291925057 4.20634769406654
4.43825487681472 2.86009013105467 4.20749855926378
2.37876853629471 2.63750115617045 2.79994005150053
0.561504070209417 0.896876860360589 0.166800900604349
2.86353761297264 4.76941785261433 6.76821705690122
4.54758612430588 3.04321439534115 6.83834525425282
2.25361485095399 2.52059855723020 5.55753748547678
0.747034721437626 1.31145923400459 8.22704000738492
2.96374287557285 4.85333690091594 9.61688068220458
4.58495894235213 3.09163216831987 9.55764456895069
2.54461971910571 2.77569511394658 8.29058506163848
0.843038139849081 5.34853405833852 5.43334839771158
2.59658015122879 0.368653670895547 1.49266205074853
4.83545421333290 7.73150657827625 1.52616561375530
2.73122713097558 6.96145289668465 0.250074472927894
1.08780865653027 5.56759419842553 2.83837838604896
2.78624764429912 0.410764296025162 4.21335490149867
5.19764164303991 7.74117567608821 4.23644765595013
2.85447554485375 7.02526916525545 2.94074493921883
0.955664444811926 5.32849023376553 0.238626586089400
2.73116527085547 0.446174603476326 6.90532346899945
5.13319368282546 7.71745455443533 6.92520769547815
2.66997809131351 6.87620872584696 5.49937282427589
1.06060467133541 5.32144358557041 8.21417150315376
2.58525046724392 0.389040108689251 9.56613862915171
5.00048063626570 7.75916311533077 9.51316945700545
2.82352119071663 6.96610506389959 8.22972733501405
5.14535197941892 0.921035563125401 5.57432826191529
7.52083831645919 4.79615031858644 1.52966100282156
9.23776014433808 3.34690751498165 1.62159668964316
6.71437347601195 2.52871735474108 0.339903185859647
5.45199966194596 1.02353895505714 2.83919291600307
7.74355450433022 5.14901102530745 4.11570035264513
9.27715627135452 3.43974954262801 4.29142866136817
6.82067727351567 2.90549520257099 3.08898375747745
4.88185952506992 0.983768182189036 10.7533237584071
7.64474880105690 5.02321318181154 6.86815315453206
9.28350191871218 3.53700062203730 6.92944088084961
6.67814315150014 2.80774269716924 5.54273093418487
5.41233977316940 1.13278561630893 8.09908882181322
7.77972485523239 5.17902692294598 9.62541841173790
0.343189638505181 3.17654402498317 9.52109929242239
6.85406738555445 3.02150636763884 8.28154358181942
5.15262193305595 5.20964155317061 5.62675200196179
7.64309175317492 9.03496571357084 1.02284551064678
0.803602552362812 7.79122666123534 1.59192207915682
6.74338785424986 6.92509224258244 0.322172317311603
5.88778386925589 6.11121427321337 2.74871940675623
7.47566346163020 0.700847525397271 4.38409158108304
0.763925520230631 7.58412443080252 4.30148620669424
7.73419584529910 7.69212390741466 3.17414854959096
5.15227062359254 5.03538905689048 0.235869127510779
7.43686446804232 0.730180456759318 6.89707872767701
9.53247381057888 7.81246397403009 6.91792466756969
7.03263833320710 6.99173925700001 5.62213098582773
5.98791874673445 5.88428435183049 8.16859767148697
7.52682811317204 0.883378270696990 9.50914452631287
9.54490487691772 7.78518987815325 9.96500265945234
7.34879534302003 7.85916564784327 8.44254702410230
7.03050384204194 8.38050700294615 0.672160994800415
1.45946679340265 4.46502088525339 8.04320925199381
7.78448743959102 1.16004343457412 2.41692203861612
1.34280289776666 8.47421819367585 8.37418903199171
4.92813684945968 4.64357930087748 2.74042312809142
4.49747593144877 5.15795845385887 8.29839213352353
7.37419378688579 8.06964101950850 2.23833849133944
6.72620860655090 8.71187775350523 8.33715880422840
==================================================
Total energy (eV)
--------------------------------------------------
-740.836538647320
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.597381285142423 -0.210461987938672 0.424732189848937
-0.222989969671933 -0.693789167748772 0.397244543793069
1.87303219121574 1.98640952346950 1.340977564893864E-002
-1.52818771769736 -0.839265552851729 -1.54290891342585
7.079671153457871E-002 1.76773348088840 -0.712454681490098
-0.526465013617115 -0.893298675359549 2.04706091802248
-1.25797151303340 0.162072507362713 7.276174482268977E-002
-0.815394600358644 1.08880305844408 0.933733639274266
0.114254710300869 0.165054116279834 0.622084652667692
0.818073763203278 0.255628310191392 -3.744518142092590E-003
-0.684681994519532 -1.77066802811173 -2.81701376592122
0.617439095301731 -1.29114790107468 0.163198976634924
-0.283926489927412 3.309053450657556E-002 1.91353474448862
0.442792064523816 -0.295497792835379 1.28562756904310
-2.08936227502125 -0.462816276288235 0.370885129534168
1.07821665514958 -0.596159444075208 -0.437730925119652
0.316453721364658 0.132501170406052 -0.890809754575108
-1.27989400137045 -0.294579468200061 -0.839586965489893
1.25504473476726 1.68038906436540 0.436976456019144
0.174197991703607 -0.192213393194467 2.29512967577877
-1.03459671389365 -3.599966057571641E-002 -1.22626182022482
-1.372107071664477E-002 -1.05917161960510 1.79817057981374
-1.04629307773058 -0.873717194940042 0.921604649244818
0.568218454643146 -9.300534966972013E-002 -0.435912480180694
0.214242623185825 1.81211146669061 -4.605250299992644E-002
-1.72455003239982 -1.13723130080778 -0.945715175150378
-0.483377046764460 -0.274299035135801 0.914299936159694
0.354802768270633 1.741612365599338E-002 -0.485228907861817
-0.875167343851632 0.816278202221660 -0.678654038051497
9.944840255395905E-002 -0.942648122837510 -1.29200120242119
0.607288710656895 0.755640572295292 -0.122231830760241
-1.00799495997885 -9.156359462359104E-002 -1.09853195393129
-0.117673382153683 1.688945117211288E-002 1.18061309355786
-1.21121944742969 1.44342492069143 -1.05481432360654
0.974849728216647 -2.76961705423493 -1.72683132875837
0.689958594326374 1.85416226943686 -0.636088472562138
0.459047467111852 -0.253810207693617 0.823456711688819
1.39576261585438 -0.812231648652174 0.610816450103065
0.185842560157331 0.906856175218793 1.28558525741695
-1.22758879572388 -1.62993879776116 1.24358599549658
-1.38681409185820 -0.387772179265250 8.869363800112949E-002
0.659740100544768 -1.31667897358253 -4.762561085217788E-002
-9.113614370021164E-002 0.437839194296230 -9.227212524895013E-002
2.06606511913228 1.40468143942249 -0.644835192024069
0.181610652926799 0.591554991208498 -1.89466641635739
1.354817595524498E-002 -0.871282520999235 1.30238695586991
0.695096286817471 0.240996392238387 0.568633644176603
-1.10780158574516 -0.932171453307609 -1.24513619713181
0.271289786442093 0.788672973213034 0.696845566823646
2.057334553201920E-002 0.926079121533372 1.22840333803288
1.14607487655254 -0.196578793330866 0.403370330303614
-0.794936402227401 -0.753532088869652 -0.241079474869202
-1.26608945687332 -0.297035536890660 -0.155582024095719
0.753364869517023 -0.243746692283376 -0.416634713677361
-0.710842838802341 0.866190367269895 -8.334462737955464E-002
1.26039629051525 1.15902048567812 4.298132043505243E-002
-1.64146190302181 -0.815223827949618 1.02885109890962
1.28946704575215 -0.802719453317830 -0.617033435439635
-1.49298716395072 0.445948046524142 -1.23839767914427
0.686238014868071 0.733623441423793 0.462577370787427
-1.27080259211717 2.86604105779628 -0.509427342830440
1.27084701926405 -1.08796023238238 -1.63620783859585
1.02982277561903 -8.898743282144073E-002 0.510126936234823
-0.357122416453671 0.916486543709878 -0.260277726930457
0.526553701724666 0.215079025855883 -0.955475120964558
1.87309226421153 -0.153407839065988 -0.953719433823261
-0.946239459734175 1.13436920862071 0.444159753516510
-1.11200323542762 -2.030306113387189E-002 -0.869571210879845
-0.964802105324467 -0.403795064597936 -0.162828610536557
0.340516894905234 -0.716438317754354 0.722098565591547
-1.27357664199817 0.369860749423804 -0.155974402180397
0.258427054033104 0.262379939768924 -1.47199341308558
0.520937968272966 0.270404530248355 0.317698664204354
0.616209985999085 -8.722906682701848E-002 -0.728959598210817
0.203658401369590 -0.322904646055266 9.498919399029764E-002
0.211095460525799 -0.313160345635481 -1.11819742321327
-0.411179621921201 -0.371423133059758 1.87475164646705
0.405420303565147 0.317765798142677 -0.346873886114361
-1.91246824764210 1.47720505683367 0.719109777104278
0.512955191088943 -6.027680718321687E-002 -0.108942022959897
-8.749014808600286E-002 0.110111967635767 8.398862399047555E-003
0.957173791190118 0.165682649399376 1.62640207785606
-0.134744058882856 -0.269518553009749 0.839840518933073
1.48621599566306 -1.424339332348528E-002 -1.14736059745502
0.847406234506004 0.721831610775871 2.90091399189658
0.108216186117766 0.219772490590439 1.21218328252800
-0.202788252561066 2.07130499038698 -0.269673112246219
-0.322636604214830 0.802461103843156 -2.39005305004607
0.522603222761064 0.794915764142576 5.527857579944022E-003
0.878998558776065 0.149668497668790 -0.238827788602562
0.383212739278287 -1.68268944143563 -1.09800245932824
0.362876431362357 0.350615999358524 -0.804308525474122
0.701453544736827 0.234130944050220 2.28195758092772
0.284880302744389 -0.702545163696698 -0.188501978852711
-0.546291586414672 -1.23551043873718 -0.755782940689588
1.33960299695069 -0.333830964430475 0.955192088742696
-0.701825724304070 -0.834260938147968 -1.14605623300994
0.913409142082599 -1.25040556843700 0.461556322090966
-0.140696219412474 -0.208205164304541 -1.56943985995147
-0.902702887228409 0.377279935855374 -0.282274036631471
-1.70452335768152 -1.04959466831033 1.11366961125463
0.146674268119571 -0.788939015349480 -0.626351780113662
0.507480408189468 -0.621912137148044 1.92737434662708
-0.241215949892477 0.438603120765539 -0.130805550333946
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.8315951604057 -24.0036815192538 -11.6747579608544
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.2545741102361 -19.3662855363973 -12.8469952990455
**************************************************
Configuration num. 496
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.154788056963416
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03847480977284 0.375522062373191 0.114138688828823
0.825725052818915 8.96466896478710 0.103921296872396
6.309819653218619E-002 6.838835626953671E-002 10.6769528021931
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81318133733281 3.97164292029242 0.224658501743932
1.42767843440962 1.71673633507656 1.50411024414534
3.68454686709394 3.93764687858818 2.95674989225244
1.54310575023068 1.82658110462248 4.20956109538124
3.88573528508069 4.09227833712980 5.51314484790887
1.57873668079924 1.75611147812238 6.80492346906587
3.80954473027220 3.92628767786461 8.14952743321722
1.56567316169964 1.93752326517663 9.40473572637299
4.42693274212747 8.76528179850264 0.216147626693530
1.83080228210492 6.20921071020743 1.55308152992526
4.07475192757043 8.32304192996570 2.84000992373369
1.92319042608318 6.28878763662180 4.20307004447953
4.74144957986103 8.76799066634007 5.63050927712520
1.87244484724055 6.30108876719282 6.76892835580439
3.96824714006341 8.23662585855925 8.26830932862879
1.87659474510590 6.27468363783277 9.62834906108614
8.78832636397003 4.49540715856964 0.262241692314132
5.64948040820264 1.84141095215144 1.36788935075910
8.13506720318291 3.93751710582021 2.88571652691190
6.08436401952621 1.95172195004835 4.20315163253606
8.77979864330398 4.61783247805887 5.55216913100936
5.93783599526766 1.98769201319547 6.81889302637146
8.17273013664172 4.10485937511785 8.22747956445797
6.02525758802516 2.04522153000062 9.50051248651710
9.17639147328004 9.01052870125578 0.325765576767800
6.08141817196226 5.77131822058062 1.27975012889131
9.18221420666912 8.94949222390730 3.13850471424654
6.75315482317901 6.77953546976930 4.04223887529167
9.21809926920288 9.03084870829513 5.71167119094733
6.01558779164731 6.12961497205706 6.60010753739961
8.83894600842201 8.85739223493559 8.39563495067526
6.72727623227249 6.65851377987752 9.41322933772995
0.574141194411894 0.921525125216794 5.61609358503292
3.04608929602813 4.84553181544057 1.50360957262081
4.41534301986819 2.95461497262864 1.47809745460359
2.30363435948778 2.46348122144967 0.163733012252181
0.679578354313581 0.985235036364958 2.92490867709868
2.96088651524879 4.77240169166953 4.30767720719813
4.31687353346221 2.98760958708517 4.25706994908372
2.24677395358722 2.62351601028844 2.85465150859042
0.512143650994916 0.873611866863896 0.115462377074064
2.85606580726718 4.76005006596322 6.78566187641044
4.57150796251761 3.07798313209158 6.77555649326334
2.34164727934263 2.48323449637101 5.51371270195116
0.754050374131659 1.31896032433856 8.08972814036984
2.99262260549111 4.80236114317808 9.61855759469524
4.67230968740442 3.25142455220046 9.55104850817995
2.60800302237440 2.65513400749274 8.19456660597730
0.894879418865388 5.47201958110659 5.35793593560318
2.59830877838911 0.359081109878191 1.52232277386081
4.88418121466834 7.69392861485212 1.49980041701225
2.58848368307507 6.87360058750450 0.242001604983884
0.995822508121395 5.63803410637579 2.88310479768633
2.74174514832414 0.441502137525256 4.18029452075067
5.16949071643051 7.82723721535349 4.18262762870595
2.88494223820868 7.12297980017972 2.90861919051029
0.863630616813109 5.27611012501261 0.245580233492398
2.84840453126434 0.383467705041143 6.90554154634499
5.07982949968104 7.66392234348630 6.90307961944772
2.82853739790754 7.01014353814374 5.52158185285351
1.05587781916558 5.34897558013444 8.20652272295335
2.73187279583606 0.372669046576328 9.42612205908007
5.08240944298775 7.71365105383127 9.55462072603709
2.76632058864758 7.02561844478887 8.29181915271380
5.19908748711378 0.914443968251958 5.53702003959335
7.62456399865557 4.85395294135912 1.46477695163717
9.19091541703944 3.37497897332290 1.56897869475301
6.63577076380595 2.55606844465068 0.282438420783409
5.40497731373443 1.11601045633947 2.86536336090331
7.79227000374007 5.21478619844131 4.15606804583553
9.14329641691386 3.47333774631593 4.27612731561839
6.82455758658052 2.94031351731826 2.99257109208485
4.93412484776564 1.05335498041065 10.7329618958496
7.65318997098563 5.07414908139852 6.83969334370416
9.29539225423602 3.54494568986840 6.92686971245292
6.67348340539115 2.78252629598941 5.53127232041751
5.40665452174942 1.01106923755241 8.21059450028611
7.87795997240478 5.31560853953994 9.60427047968719
9.34340461320464 3.62313646388645 9.61752003947948
6.86181482720925 3.03902207794850 8.20425203109952
5.13989223020697 5.23794628786548 5.61394343536108
7.60483370276392 9.04201853209572 1.05234095891785
0.747954376459573 7.69313097889095 1.65880693771038
6.91735229194926 6.84538710367151 0.364726320054021
5.91864093444913 6.07036461636385 2.87336478187899
7.48388146559012 0.773603358231131 4.38784684237337
0.743876561602561 7.66958388777715 4.31012863925607
7.73952791799843 7.69256306044172 3.11628246554785
5.16592909387057 4.98023152759646 0.174801056865810
7.45403732279112 0.745523024490509 6.91389255808132
9.61328437608238 7.76911018798579 6.76530376925298
6.93586277905601 7.11806599070511 5.62827171424115
6.05656482706628 5.91121760875824 8.23421285620247
7.56244937778208 0.857858165331737 9.54004517324785
9.46839019984014 7.66935814533366 9.97520999557736
7.40820807108022 7.89793112755418 8.46805051023550
7.24503878823562 8.66186659012238 0.267077265921657
1.58414038465789 4.55356038419092 8.29631082662107
7.90106621067191 1.15018706466966 2.12073967952135
1.14672084233798 8.62505550619416 8.42237455075149
4.84382242967812 4.76544779047310 2.95603255343355
4.52703348550213 5.07853881092779 7.91665246463008
7.26855306172307 8.13125045020502 2.25837425799289
6.75412009376782 8.71221154603503 8.53978981797924
==================================================
Total energy (eV)
--------------------------------------------------
-740.664023803427
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.222330827135496 0.627576061875586 -0.554099791583364
0.308374637981605 0.450683998239961 0.717579495720471
-0.532378421527584 -1.27834090729756 -1.22980068620114
-0.705240721252186 -1.52354025320053 -1.12388408125856
0.621668651466726 -0.236804295401008 0.853364930554366
0.138490213755836 0.922886266822420 -0.666408912485839
-0.785295444729314 -0.283654966769819 0.887548999110317
0.321354426394022 -0.477732157541714 0.813684757934857
0.887096470733252 -1.26606245093937 0.151346909493919
1.904113109805447E-002 -0.303809647706616 1.14820465512054
-0.493392016764697 -0.959209398579533 2.99316140424958
0.484191449703806 -0.251637733826546 -0.805033864504741
-1.35648696829078 0.586572998286961 -2.14673523025100
0.859123424753736 -1.41195479745068 -0.977757555095990
1.59283687363290 -0.722080403083433 -1.823806680922492E-002
-0.702796680124258 -1.29755159821866 0.829513416406591
-0.882083489254684 0.361510009999900 0.126752084209626
-5.816981630209007E-002 -0.628402108010211 2.13645152116696
-0.145683673001065 0.718256508896017 1.56497401183932
-0.737005359075537 0.130209027320419 -0.431943094512981
-0.644518951157582 6.775742343308577E-002 -0.325244863864658
0.591009337128411 -0.627563216470554 -0.752509425747205
0.486371943012891 0.721174367314009 -1.00622841439283
-0.375243889685237 0.562284844350054 0.106506863905870
1.78859561957333 -1.14567835432376 1.12104420462164
3.566852595222842E-002 0.364289342569994 0.507327503295625
-0.562719918712535 1.57843518910351 -1.37983682802979
-0.414427276325609 -0.967524379225657 0.274470044001868
1.09020938331100 1.31359193356856 1.50035195925337
1.20747949837491 0.239359673648500 1.50069017435513
0.568364831039533 -1.80619205734244 -1.61303025949384
-6.080228137654591E-003 0.187630987420320 2.20484962675635
0.990117052361321 -0.208785505676109 -1.07126068277849
-1.11309281821353 -0.892226489816710 1.11780404126616
-0.718685923922822 0.393230057602031 0.612526888042462
-0.641955308290232 -0.123114109231109 -0.317231682562837
-0.146126625043461 -0.863920859801123 0.206749896026673
-1.21368458495459 1.40697074228245 -1.80854088916532
2.40093159039387 -0.587334776658433 0.275792783407682
0.927652126351928 0.869440764129099 -0.741117279384384
0.484006913786062 0.308588387399613 0.218775705069041
-0.428101008159389 -0.331291467316900 -0.531338822627145
-0.121660253151915 -0.508310244385618 1.23769649147493
-0.366152484620648 0.761698689581498 0.712247424293374
-3.252909056284445E-002 9.246151412712686E-002 2.46571568173636
-0.677909672079462 6.999061765374812E-002 -0.615666770009954
0.406945101384350 -2.07525779388139 -1.34262625675692
-0.903399604088402 0.286310620238677 5.936953668051829E-003
-0.239362094857527 -1.10300127885538 1.78637361104875
5.044622477586781E-002 1.69794906100869 -1.60660249514594
0.831151325553883 0.636040326367953 -1.28649137880537
1.12190439843741 1.38293250039257 -0.679041692728958
1.34501200041192 -0.392895839328536 -3.951818991390919E-002
1.05023489871579 -0.682945717013821 0.131706850088312
0.326157765193752 0.379353235455892 8.720819538643466E-002
-0.646586125794333 -0.956420823149939 0.417077858608910
1.18054401396760 0.292000060203594 1.03915249335528
-0.601646119586945 0.677139607596355 -0.836689798816655
-0.906348048433527 -0.523588074691168 0.564560792946754
-1.34409704625086 -0.955715755242263 0.722174608040209
-0.341008900990620 2.83390044061067 -0.136221008647369
-1.12839404531416 0.728658442530302 0.862142532843397
-1.016294188551734E-002 0.532293275348227 5.919704106251242E-002
-0.394468780702159 0.421284626175228 -1.00068538011413
-0.370545615918664 -6.374900882516948E-002 0.346911987667898
-1.41573227808288 0.482167803167792 0.619422107295537
0.466860746950241 -0.313081987608050 0.352819667924930
0.459147627263202 0.426473090150492 -0.845492321198972
-0.287663124479392 -0.470047466088834 -0.926125181184407
-0.599302307279866 0.346865611157026 0.171656844972342
1.00431195287381 -0.667348281075402 0.352128656539899
0.360454505141972 0.418757924148248 -0.394015789859980
-1.11162304018751 -0.861074547282511 -1.728152283462981E-003
0.462894219372810 1.223837818520894E-002 -0.937837967684554
-0.272268324453790 1.33476618640219 -0.303393466440517
-0.129492025655880 -0.116064521932402 0.618468256189329
5.954808546767848E-002 2.58941236296492 0.197936255502840
-3.661400511761410E-002 -1.81315780592935 -1.51750562238403
-0.767822060542638 -0.997545072302555 -0.744669725839198
-0.387033524927705 -1.19975573964412 1.00435378648391
1.518789737131934E-002 -0.123281116336244 -0.341434913068280
1.36939952680536 7.115763557916245E-002 0.771217001847844
-6.855118437447846E-002 1.22404751621209 -1.30263688425601
-0.547986513777704 0.466901355226957 -1.37550643157456
0.386492835586392 -0.707970698076282 -1.94355931331153
-0.436341819192711 -8.257058130797995E-002 -0.523147296099009
0.825473590942315 0.635261342332609 -0.527272268687195
-0.156673389948565 2.12129335971537 -1.85007759362221
1.63051766376754 2.16054434116001 2.01843341062546
-0.275294137276314 -4.694335116173858E-002 -0.323622867656625
-0.877725201732557 0.771737327128656 1.92919631764380
1.09538919246511 -0.343862900512874 -0.234097204713530
-0.726116288379865 -0.758914468108444 -1.79431426950108
-1.24216935635882 1.41835197285548 0.529070161584342
-0.398741884477871 1.93719124967057 -0.351855560475704
0.643147292376701 -0.732932719802833 0.699564591819541
-2.15624428440152 -1.08964673644705 -0.772500441158018
0.315479783294708 -1.17844220419599 -0.313633529371111
-5.220412046315089E-002 -1.15605218232945 0.639936024644914
1.15161436124674 -0.587372792268123 -0.385291652934451
-0.247890997625397 -0.550169280873994 -0.231062459121347
0.655543305526109 0.327338270749829 0.597920005047209
0.869496990192554 -0.742591708178431 1.11727846792859
-0.695781269292085 0.663377591863395 -0.937721476197949
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.7366603909957 -11.7028043726871 -30.0913663045788
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.9915200844463 -11.1350421709155 -11.0822154523039
**************************************************
Configuration num. 497
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.154788056963416
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03947090668181 0.377090638917189 0.115633844653498
0.825815184913459 8.96556081813176 0.105432439530853
6.301903052421243E-002 6.830255297474309E-002 10.6635569877782
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81096048343568 3.96493091577218 0.167207298111940
1.40278998830021 1.78126248466174 1.50673741041364
3.67914668749823 3.98062313522548 2.88868077533816
1.52340504394537 1.80399859027563 4.12102352394469
3.89922514251732 4.08296926440718 5.51565720743859
1.54339788851371 1.76494192359901 6.77257134853501
3.70930752051550 3.92677710533794 8.22051396384552
1.55189721694564 1.97020285549232 9.37767570764182
4.48440382187351 8.74115227140596 0.207034008433431
1.74767269173206 6.22754629012268 1.59542085135145
4.06194521590071 8.25890473962535 2.88495722131533
1.95390136210708 6.31258521714634 4.18348488451497
4.66535276322893 8.78493486303069 5.56259839661420
1.88112745422762 6.29148122873598 6.75002712222272
4.04568674169303 8.17495074085032 8.26612801644879
1.78539063852090 6.21864614206437 9.63761971352424
8.78430196197305 4.52910778508183 0.231279645505204
5.62084017283903 1.86747533223196 1.42136113770276
8.09793265945601 4.04311462580077 2.86690884426539
6.08144551623284 1.96182375788908 4.17826017195344
8.82359300311090 4.63968147421889 5.49752841601444
5.99179691492872 1.98246476474696 6.78048874982362
8.14710573067297 4.13198394046830 8.20720845687828
6.09140565452094 2.08558464576898 9.54638854669461
9.19814005313242 9.00283789636482 0.325173788303376
6.09466436823798 5.83721496766355 1.31204894643508
9.08646561558953 8.91169723818055 3.08787936565552
6.76916624104687 6.81896568908281 4.02919402432693
9.23510130618817 9.10017179334074 5.70212349221874
6.10701212785342 6.15035520625401 6.58416186408503
8.87591616549728 8.81725647394733 8.34967812308995
6.80071238484763 6.63910171534295 9.38669931258108
0.565089693957191 0.916529690451024 5.67234107676185
2.96463341725124 4.84355841649669 1.58484521547306
4.35655606742098 2.93155127009950 1.49162378810673
2.27808455610234 2.53849679642659 0.174701401452081
0.715996578365616 0.899099882009887 2.88907096258258
2.91929094074074 4.89774133358565 4.18043998922633
4.42973782947220 3.02511215280628 4.24725228521228
2.23752209759620 2.68742667440672 2.86585608367565
0.533393406231005 0.909767246679728 0.168199846665768
2.80152910910164 4.68732281569330 6.76002100886091
4.55585855596001 3.00588314287452 6.78664278959611
2.29416770371807 2.60345252485358 5.50731315728305
0.739181585999001 1.36464214654885 8.13468239629105
2.89063412811624 4.81102659384734 9.59672740881020
4.59520976424328 3.08281615761926 9.49612900324481
2.51774011924996 2.66461406834519 8.12821072908267
0.943706088533294 5.44449152714781 5.46483465435472
2.71688064567224 0.465858695350012 1.46694707465565
4.94404295870913 7.70951894892081 1.44590108189480
2.54670204101257 6.91213335519577 0.262802437772698
0.947505211987567 5.62563890809372 2.91801603510113
2.78975612117890 0.450027969755426 4.25137502020515
5.28039256563149 7.95779869261306 4.08461919769375
2.85970176600762 7.08591073561059 2.92432318261071
0.830573693352272 5.32889395953034 0.324307506296125
2.84782219422563 0.369641626805364 6.81518360472774
4.95232348452490 7.49922967916502 6.85706034168731
2.74901835011871 7.02456281670106 5.58412225761958
1.02479616593659 5.54931505078287 8.25817142291402
2.75675462799889 0.420517478237186 9.44677970496529
5.20423598540997 7.74570901983541 9.53909383821427
2.67501286520240 7.09742386048852 8.23600136477767
5.18352670457874 0.883348082716390 5.57308656116360
7.60465198232742 4.93457250781580 1.52152122990939
9.15858704014397 3.38789260070887 1.56504383445170
6.64323846991225 2.63579073468254 0.281971999077287
5.31001246123362 1.00223803446032 2.82228560127283
7.76509765171479 5.25618453698034 4.17173882117325
9.15535580453931 3.45238551697449 4.28750561320264
6.82228666453018 2.95028553190842 2.92010631645583
4.84495350517381 0.926639579328718 0.128038056005816
7.62036515355373 5.06361407128597 6.73652859572451
9.20292591066670 3.59837412814053 6.92183723074042
6.64797506060139 2.73294060256601 5.49135205855658
5.38151179240326 1.13168958928921 8.20833544411832
7.85049139985283 5.22140511980704 9.46503149877227
9.23330376082817 3.57984821135986 9.54752881634380
6.84928757170825 2.99903466449470 8.27134501359911
5.12775266859224 5.26016716842122 5.61305677279140
7.63817879803018 8.96938697827473 1.07222219683086
0.772290738819047 7.75327889815672 1.62901439112494
6.93987952375765 6.80460534601600 0.263968706397892
6.06595884294443 6.05560029267724 2.86594599048026
7.47785423628976 0.768870662172743 4.33180710235552
0.798785330384908 7.68652781079874 4.21936008635243
7.75931821742584 7.75995347153506 3.05228038874545
5.20082424975125 5.03245094479142 0.264223491903750
7.42700493841134 0.726792739521068 6.83641480417839
9.64646386245311 7.86137908265337 6.79381717339054
7.06737576844901 7.12876884875051 5.62246691587612
6.02579989027234 5.84542372266005 8.18746372204389
7.57540325661226 0.919154023898930 9.50153529459096
9.35635014753867 7.75314018167881 9.99897693896678
7.42554735534081 7.89594422280440 8.54265111808223
6.88427380816956 8.88202529015502 0.407628167236527
1.22798406498101 4.63820449655108 8.06246073333889
7.75866777080283 1.04410450032316 2.33883379164414
1.22356065588678 8.61917860768287 8.37472658763389
4.83212225330128 4.84451660138496 2.88893393777430
4.65228316499776 4.93333888002756 8.22393459908692
7.21560902822941 8.10927955302676 2.17069268337631
6.55455962944050 8.97360376381958 8.33553687086633
==================================================
Total energy (eV)
--------------------------------------------------
-741.196044588531
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.354392269283658E-002 0.767686909124215 1.35469774215992
1.20153539246867 -0.969016807005852 2.653023683481702E-002
4.783653786509823E-002 -0.947387903780053 0.352000266472558
0.223382211424393 1.153815382832124E-002 1.54472528815765
0.363741811386245 -0.212872763033098 0.339629721156153
0.770906106239428 0.961081080125332 0.766011519201506
3.999205321570065E-002 -1.29780281020700 -2.27193867111829
0.795761935239356 -0.826663242915488 2.18478001216515
-1.27816574343384 -0.386807757448302 -0.146047257348436
1.25221578006797 3.048317210815648E-002 -3.455076020312323E-003
0.125469482966872 1.38553758224344 -1.02747309567155
-1.06852894639203 -0.300266812260229 0.661272759302321
0.490904045339461 0.491110660201647 0.710756980176218
5.389136102755044E-003 -2.512867954424985E-002 0.601273995761641
-0.584535635125476 0.363832886678404 -0.622559545559778
1.30923521866282 2.22695589099983 1.69784156934861
-1.78114458391306 -1.08139203285999 0.673891697782071
0.635383128228827 -0.363939405182930 1.18304831496856
0.286016246499289 -0.860136703734248 2.25961759717258
-1.70592587451958 -1.06810906942342 -1.47425757228005
-1.58236281012504 -0.147266916338226 0.701233972744203
-1.19420149181276 -0.620794715565719 0.333507883956517
-1.29683104670235 -1.60775586948939 -2.48281829998329
-0.135252746827035 -0.643294332998829 -1.63428929061582
-1.529053545977044E-002 0.432194070390239 0.177707089574869
0.244336426322499 1.06993307332517 -1.34722019573006
0.953709626487262 -0.318709558409154 0.962483913193673
1.27295384578602 0.639235778653800 1.39684199192766
0.722786611580245 -0.642740797196000 3.861804321239506E-002
-4.175637490185042E-003 -0.923702999923107 0.455977322341967
-0.322317058190337 -1.06507891716190 -1.958668781204204E-002
-1.62709499085926 0.119640760100800 -2.08608666780825
1.18646988329134 0.434109935808874 -2.28719845540466
-0.482758832416420 -0.806249910388945 -1.70422302553713
-0.527297307748716 1.25922718534545 -1.507932297927575E-002
-0.871065967636099 0.289707870344160 -1.07417272047699
0.467662545953144 0.763877913203704 0.225901322639581
1.63268620817464 -1.79231464593044 0.931135562616240
0.296586634888518 0.364549663108515 -0.671772337170097
0.494672385422398 -0.164277460082237 -0.889474698073875
-0.224366935305689 -8.593369047450504E-002 -0.211577336605917
0.566831798053158 1.03761568126203 1.01368114469823
-0.273904046013019 1.05579904183581 0.769225443330689
-1.13531555541119 -1.08902839508122 -0.789725238896963
-0.507420956460872 -0.855121901141452 -0.506348074541255
0.297757577895922 -0.734306292725336 0.395421857239331
-0.360920339409747 0.410383827215906 1.50946868565635
3.253239837146426E-002 0.930101360901269 0.775890663474826
-0.665262479962650 -0.203694700113950 0.121269477983605
-0.374147792782606 -0.330212903727171 0.966132418798787
0.131736540173929 -1.07200861741241 1.04582165484622
0.309260236814670 -0.135021395950018 -1.14774493218776
0.767625730575170 0.110216461526100 -0.284943424949384
-0.610748523866624 -0.510176579399902 -1.50976860270464
-0.362742844080370 -1.46153107279747 1.02994695737884
0.801664878437798 0.595713635483145 -0.167242220100109
8.625339567193678E-003 -0.455037840931872 -0.534002444965089
-0.381840116264961 0.279633133456881 0.927608538845026
0.218242462430442 1.59514062094294 -0.479823354843200
0.448126443870846 -0.352836715676601 -1.79031793840995
-1.20785953153934 0.738731658830976 -1.53825766866730
-0.223955418627591 -0.830336994079382 -0.319204208360310
-2.01238146802057 0.602320956044086 -0.583850708881347
1.17081075314118 -0.132792495756440 0.494173184588460
-0.449008009441260 -0.424029406839396 -0.348950986760708
0.144449659213646 3.934407459339511E-002 -1.62629216430896
3.925952568536224E-002 0.603629367943293 0.276265933981095
-0.793223298400792 -0.617422257166963 1.15878255601721
1.20279177635812 1.95566943881621 0.249099070365647
0.733276230184504 -0.772394829055047 -4.350807566059107E-002
-0.184324602901786 0.109796730514777 -0.598031223719319
-0.245426650704303 -0.204103672127180 0.223693016097114
1.63294399062019 1.01490809221255 -0.482469674939063
7.076581827449334E-002 0.211031870157061 0.147229391124750
1.22920840207728 0.336656706730021 -7.081152888287714E-002
1.24530110790601 1.35202213393330 0.697268705466051
0.613270356192852 -1.55680816413063 5.296569582907729E-002
0.134748872789578 0.670626460358537 1.24228277824040
0.871620797114813 6.131130233847613E-002 1.11601673492156
0.550633756454881 0.417130173429347 -0.806594449551969
0.413535571256728 0.158561427031387 -2.466546064523463E-002
-0.873095507061740 0.555089335674499 -1.55341686925614
-0.103622414301587 0.391412319661382 -0.590146578179075
-0.165583216663946 6.927231729703337E-002 2.04079113020913
-1.48238736601426 -0.127650791797346 -0.892853870549236
-0.244445387391474 -4.091975249778643E-002 1.08403021178684
-3.401816540974451E-002 1.06063389777109 1.26953125913027
-1.56548581286062 -0.165059343556762 -0.507829178174153
-1.27318966267844 -0.541686024805975 -1.621682458983151E-002
-0.767548509314044 0.474817525295789 1.33332582682674
-1.24883470818079 -3.059624999925025E-002 0.577477310401138
-0.508300089588576 0.203879542560272 -0.704162971796519
0.617097814756803 0.851419446294698 0.499786538131945
-0.959903331921638 0.866447389043984 0.545389647209191
1.67685160236913 -0.764427475389881 -1.17484289169360
0.483338424923194 0.724535079504270 -1.48013910325775
1.13168484374331 -0.400377443927510 0.420408077335304
0.524586230162487 -1.70625190746957 -4.955300222637900E-003
-0.320061260580810 1.25638626505590 -1.76515948723852
-0.114479307972758 -0.401419890453368 1.977484466841052E-002
-0.431932202521595 -0.899500573731504 -0.203324758327402
-6.269199481587794E-002 0.459273646010950 -0.303159461399754
1.54989203738218 -7.326458639421052E-002 1.01222668594834
0.247627376537823 1.21919292234397 0.233792959523751
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.8958767048942 -22.0836612515590 -10.6738564163604
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.6594814384608 -16.1182604498040 -11.4850124806974
**************************************************
Configuration num. 498
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.154788056963416
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03829283522690 0.376214580746084 0.115560399489349
0.825822638047230 8.96561395155984 0.105914069194483
6.300605414486403E-002 6.828848865432367E-002 10.6613612326305
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80896405563980 3.96756690393511 0.159381336958819
1.40656891309584 1.78182363658831 1.50444743933897
3.67560648441358 3.97967315613166 2.88328435730482
1.52390384586328 1.81590029952070 4.12269936867890
3.89962860391365 4.08693978807391 5.51983101942139
1.53419685236236 1.76975750128424 6.78234542705051
3.70646732325572 3.93090201022852 8.21629893330527
1.56371583663112 1.97002747996610 9.38072795220165
4.48696788806704 8.73828832280245 0.193522726770445
1.74289878416284 6.22772787078764 1.59910227919309
4.05762519485528 8.26788492722030 2.88189266129628
1.95133845927516 6.31009388899712 4.18075485596376
4.66779375713597 8.78873871061740 5.54127831388224
1.87781011520358 6.28795245352751 6.74928908510224
4.06085735703144 8.18072663566660 8.27128238864516
1.77998788195549 6.21744055635777 9.63516327355635
8.78866613556242 4.52745079199547 0.237674221329584
5.62094334735784 1.86253337688819 1.43360644063881
8.08933873191977 4.04787683047566 2.87990338141622
6.07564438778801 1.96190108423199 4.18152556019715
8.82313202286353 4.64874932020834 5.49777616721977
5.98611909778756 1.97953290265950 6.78152139307178
8.13225084002984 4.12637742292012 8.19714355959424
6.09631468397359 2.08464923566329 9.53832540218876
9.20948382199598 9.00168024888119 0.331189787063427
6.09633435451426 5.85217758868740 1.30947625848419
9.07227631596581 8.91290741585850 3.07442951266758
6.77179361259647 6.81595609926474 4.03055694237044
9.23665396649653 9.10204437049315 5.69283658407547
6.12220610222141 6.14919382709831 6.58070584764254
8.88220087189194 8.81256955899421 8.34482779570099
6.79736310119927 6.63823815266508 9.37494975867376
0.583037150742343 0.912633508057575 5.66805478979535
2.94484132751219 4.83949050563925 1.59379725918860
4.35527707877277 2.92653397065719 1.49125393636352
2.26140929655268 2.52950668120389 0.186242564073421
0.714482562359038 0.900227928577836 2.88800561963877
2.93254763511153 4.90045050859267 4.16801849101235
4.44048460798555 3.02269895436910 4.22910501464603
2.23853577594229 2.68936226427126 2.86377697342019
0.531961065223927 0.915380476106778 0.171848528221549
2.79022481351694 4.69314555248937 6.77355076146201
4.55937727832217 3.00807028694870 6.79591446218318
2.27931052100227 2.61782267481210 5.48434591011925
0.730834415697743 1.36648969572425 8.13282950959331
2.87298949763051 4.80890445220095 9.59264083359307
4.57500292443595 3.07385204484428 9.50159028971464
2.50560214375014 2.68200137023088 8.12877882614511
0.945539370316821 5.43536632904341 5.48610324000825
2.72909011612966 0.467668721873861 1.47445612177034
4.94678333505642 7.70563786549017 1.44655270090783
2.55463433928330 6.92321638295789 0.241919779960162
0.950497859976512 5.62579200110707 2.92727072578908
2.79600088034788 0.441080859591525 4.24660058027457
5.27480974449449 7.96889142626872 4.08585263843754
2.86612786750361 7.09250348452608 2.92126161129343
0.821044078167482 5.32550726551687 0.314176928307276
2.83660063169888 0.371132425180825 6.81866423794744
4.94497557745616 7.49110310919408 6.84217002599497
2.73178927562584 7.02681881078596 5.57174546875553
1.02230637111558 5.56483997266018 8.25054019115349
2.75627867790207 0.417179135178533 9.45499773193913
5.20757888613548 7.75271301236538 9.52152753849834
2.66657288381942 7.10215070678425 8.23245063479415
5.19184748597774 0.874772816953894 5.57414728147800
7.60138181525608 4.93007319718896 1.52727594187374
9.15308356088165 3.39548040056555 1.57300560592666
6.65060633278650 2.62545760071600 0.291325460657083
5.30535599416377 1.00505784721909 2.81683453506485
7.76855007221951 5.25331752319508 4.17028969038708
9.15865290894776 3.45812750740413 4.28924023805544
6.80739286960148 2.95206214913111 2.91908874264384
4.84053192955281 0.917258049347631 0.136384240682816
7.60405606165353 5.06430776300642 6.73384825811890
9.19344651125318 3.60692809693088 6.91468382203042
6.64694136198742 2.73025678741526 5.48223567216326
5.38180099838846 1.14474470983973 8.19550961755660
7.83465387891011 5.21894294613402 9.46156832924662
9.23955053431798 3.59397117778881 9.55933478054482
6.84185303816866 3.00865070454764 8.27187363890551
5.12644028046479 5.26344291646857 5.61026297395631
7.62004480831435 8.95825379160100 1.05912242277787
0.771860786774468 7.75768862032227 1.61418645794150
6.93226079685368 6.80066028364685 0.258480082528743
6.07220698096187 6.04988437347927 2.87621040197674
7.47325228797472 0.767478002141959 4.33086116736616
0.796332392859269 7.70026206060544 4.21642510391165
7.75130306288373 7.76940059204753 3.05274362663827
5.19079309325628 5.02631747178057 0.263556778005199
7.42628275194020 0.726877562582223 6.83420606602622
9.64629243633123 7.85968597213261 6.80995256353478
7.09042145544331 7.11410121857817 5.62153820116143
6.02848811249509 5.83936573381376 8.18656923992850
7.57309011861646 0.929668525290255 9.50498147280423
9.35328631268538 7.74071890028401 9.99949519881252
7.41684997202421 7.88431693223159 8.54085278191832
6.90487479347411 8.90984729157889 0.367027586580030
1.19803708517714 4.63125860851230 8.08770903351034
7.74582090562189 1.06906345964718 2.33148925722286
1.17917432856043 8.67895582312157 8.40801066810353
4.82994881232354 4.86014013482757 2.90428580369446
4.66527174117632 4.95269730296041 8.20795670580902
7.27555908767790 8.14658836585059 2.19962229896630
6.57257675869881 9.02980276590558 8.36999879335099
==================================================
Total energy (eV)
--------------------------------------------------
-741.409320073657
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.563239352906850E-002 0.756478808603669 1.65656760689142
0.982928770798183 -0.956113490289302 0.378525671345438
0.563978845789236 -0.784410450408891 0.309629078206725
0.102058236228961 -0.201658569646997 1.26753182210649
0.382587590988192 -0.258048276048284 4.925002743090538E-003
1.17611941117757 1.11384697730259 -1.217593325240520E-002
0.472846222371144 -0.579418596260851 -2.09510117205013
0.373117754310998 -0.787166648305709 2.14163846206512
-1.14671326590560 -0.628265529271585 0.618469085212147
1.66555760781696 4.772830620396989E-002 -0.453930027409644
0.293491397183738 1.32965627057306 -1.12101736824881
-0.784160823817120 -0.176578429799087 0.693502002036295
0.414946894530165 0.336797761272802 1.36980040009254
0.265273775557497 2.031116283971790E-002 0.817133021217156
-1.07649765063060 6.345983811634495E-002 -1.22074447090863
1.42213856550589 2.30767096140909 1.51771214464203
-2.28421198395531 -1.29202377226692 0.700499511285520
0.640875199450669 -8.255446658143868E-002 0.673027273735244
0.233890795687312 -1.11013113942831 1.87893743560160
-1.86122677975171 -1.04355865552805 -1.80154206469843
-1.71846173985940 -0.413280677909457 0.676781309759011
-0.919716962816186 -0.372040364212225 -0.288487840922769
-1.13830444368522 -1.18847577686089 -1.99395475305096
-0.103004103713751 -0.311088289171799 -0.874648566525794
-0.496012914507702 0.441572069938798 -0.134917145918334
-0.232847947603105 0.686622399311224 -1.12423958882393
1.21361587839694 0.121437800218546 1.27623297555877
1.12765231500967 0.766599712580896 1.42224767181997
0.812234814390077 -0.616937379438519 0.255625610564455
-0.448717487620582 -0.981248344139591 0.642280829230689
-1.78128994016475 -1.44068535274140 -1.925637074854136E-002
-1.50351445375485 -0.127522741503737 -1.65830152173988
0.837209562517213 0.354769876406490 -2.24281059202631
-0.460321025295384 -0.698722210427344 -2.01553592684045
-0.660191303346924 1.40719366802065 -0.125396504665043
-0.522520904366412 0.501164530477450 -1.34259341892309
0.490237156979684 0.812937507822968 0.230350676409018
1.25595296214198 -1.62962127044904 1.34906783086336
0.121884378238663 0.394847753819630 -0.107393003711814
0.466277129835825 -0.212925988219709 -0.876908729045198
-0.248425139111740 -0.239939916713491 -0.277373191295350
0.856578760732114 0.822024465153740 0.619843193746518
-0.411211432204538 0.987600893252325 0.512879248306229
-0.958679074332462 -1.17909491354372 -6.055018244833502E-002
-0.360120232236426 -0.628847919972319 -2.694794082948214E-002
0.462785136716985 -0.857443403194712 0.471830213114977
-0.171071926993403 0.352842989547678 1.31534387601519
-5.370977053808199E-002 0.579965480556465 0.681059647876683
-0.651193025746877 3.450634223284194E-002 -0.287079735692288
-0.530778856197026 -0.299699116069526 0.834058546156734
5.682095908579488E-002 -1.07560745634008 0.855967681771771
-2.263940695211578E-002 -0.430574819406553 -0.547243265989475
0.597612518813577 0.242804995242600 -0.391574224914809
-0.978106547745583 -9.475257313625859E-002 -1.58170337124186
4.230973647974431E-002 -1.79659858189748 0.895894440782666
0.439531864389645 0.402233094281318 -0.139208120390082
0.456322733159372 3.804502340027424E-002 -0.166379129408788
-8.910368948313117E-002 0.298888753375689 0.799651495043935
0.299677838037496 1.73215717755968 -0.421226111162792
0.472834897290259 -0.431268079917287 -1.59730255579853
-1.22556793935023 3.177027789633741E-002 -1.54364048816705
-0.383019306920377 -0.590576216654278 -0.607980508524927
-1.97155974957975 0.592692308908963 -0.368749735492317
1.35876549760454 0.107454321042503 0.526536690541928
-0.544143396447762 -0.313231362587232 -0.344873226156964
3.469458184576317E-002 0.267122976802131 -1.70270440593336
0.223059237628982 0.407553466293656 0.310879575349690
-1.02068880799832 -0.648296282070896 0.903822402769214
1.21311596728110 1.66768525134090 0.622823333093695
0.745441232031968 -0.625349880579867 6.378247744011806E-002
-0.303623096246097 0.113941451380717 -0.602286068070433
-2.852147816351119E-002 -0.157966767476202 0.294743918513418
1.72514494880971 1.24920706361370 -0.721554670329162
0.328295518790417 2.256941928622475E-002 5.249520049412322E-002
1.24051768816730 0.129894538712854 0.123233452652379
1.21452583411869 1.39073871104303 1.25373088840814
0.569705661954855 -1.71289771196567 0.549243547517889
0.397331565541112 0.439133823051030 1.17180806616906
0.874652129324591 -0.249374681964021 0.621256455947473
0.472212081196707 0.223375743421380 -0.857261733627144
0.497280113761903 0.159987028309717 3.372228596280058E-002
0.152775333714133 0.662798379408965 -1.27932981966046
-0.125653197628977 0.247563413553077 -0.162468025334421
-7.489331010649045E-002 0.166318212724032 1.80176899996639
-1.49961914670743 -9.870125129588332E-002 -1.30210688010439
-0.282527430250091 3.824461426537561E-002 0.930870366333504
-9.868542322551249E-003 0.787390128499965 1.19849059581263
-0.766472295168787 -0.339787853927880 0.185336695004330
-0.977937487317997 -0.221496153406530 0.223397276687120
-0.646411521250368 0.460001342490884 1.31472430629451
-1.35665489889319 0.399586046864163 0.520886128881926
-0.570868711678425 0.452359283549380 -0.856272869081209
0.502413293515920 0.957403311975613 0.205275555781772
-0.977708046597363 0.547991318962803 0.219776857513738
1.62021635186097 -0.267766172288351 -1.26705160073343
1.07588013393828 1.36066649524610 -1.63264643041130
0.699826584828369 -0.581513001584783 0.360773031191719
0.405356486066895 -1.12946117118493 6.175692216390694E-002
-0.177534063285312 0.880477881398364 -1.62037404361475
1.01982538576680 -0.476232195173199 4.183904939692072E-002
-0.697451587306450 -1.12786433665422 -0.369861071507069
-0.610545718151524 -9.963700537320769E-002 -0.172691910520237
0.458442278338225 -8.474775480958729E-002 3.362805757525095E-002
1.204034056007457E-002 0.923645005428169 -7.083257294130667E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.9893395450184 -22.5575949386515 -10.6104195631580
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.18533076363885 -16.2688988050394 -8.25156678756963
**************************************************
Configuration num. 499
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155607322223037
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02301903701641 0.360126904412331 0.118833768937658
0.825724740629679 8.96489695010439 9.991812184954396E-002
6.289891355468531E-002 6.817236538528143E-002 10.6432317917369
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78035301059794 3.96650676167092 0.148625851774290
1.46632337245939 1.76870939940787 1.56013380569001
3.63092927861029 3.92062431190274 2.79121388839666
1.51899230667398 1.85484573453896 4.15042706859781
3.87819269446173 4.14326482149398 5.51798403176600
1.53178873706122 1.88896398308956 6.81238069699414
3.71238870484903 3.92859879281799 8.11718747981719
1.57581296405426 1.92297416469261 9.37937569223554
4.50861386463730 8.77919181364577 0.219904591103843
1.78544167348911 6.27989588126662 1.59823974937299
4.01815892859241 8.31927832574386 2.84587431024751
1.90044488170599 6.30447810892094 4.23330018086940
4.67911921959913 8.75401180368853 5.46680959643551
1.87894745767888 6.31129051628762 6.73076351471111
4.02221185368014 8.27535529134599 8.23344045781430
1.85610482732008 6.33294911194289 9.57720830057825
8.72258702683357 4.49355528689777 0.316542515919962
5.63031093326752 1.83275501964286 1.51355173521293
8.05709343997177 4.01832559914962 2.95245391416130
5.97088230206749 1.97207798143472 4.18199988255622
8.70377888009394 4.63197510028258 5.53555870662915
5.92558300102742 1.96461754931004 6.71591281109197
8.07407715510374 4.07409629960406 8.10620307370406
6.12027517874306 2.06343029019578 9.50536714352801
9.21797172834432 9.01924845154917 0.287689180914916
6.08831032653409 5.84300388914440 1.25363192501385
9.04990526245805 8.93928199541297 3.04552770307879
6.82388527519751 6.77873475941447 4.01956189944628
9.24982906064066 9.09607995084431 5.69916398571339
6.09876376040296 6.10853460830484 6.59067171808189
8.82276686914535 8.71035726935659 8.36151652325326
6.68217623732157 6.66439881721557 9.31595267463960
0.677969682757019 0.963917535388099 5.49391780809763
2.74362416959405 4.74500727907893 1.38885637402312
4.28234930918553 2.94730553755790 1.43816230017894
2.20275457832333 2.51228267833328 0.152444546976883
0.724434413957717 0.970965108410436 2.93642348980524
3.00391228078444 4.80697697928770 4.21562126292081
4.43374973313271 2.99092121265694 4.19798647201121
2.28939044521261 2.68511630110598 2.79229572086920
0.568508149636291 0.899828546516344 0.143632795704274
2.79658867407331 4.69623016329365 6.75625022416601
4.53806557713862 3.05810404851656 6.87145315936755
2.26950583869177 2.61391087240505 5.45764458628691
0.708466915854931 1.43284750706610 8.15316531319584
2.78310514614270 4.73727047355039 9.56909578965175
4.51197951693779 3.00054070802572 9.54946947165126
2.42703036374211 2.78691240140917 8.13928734412527
0.855598971975947 5.39013252987116 5.54841155816858
2.77292945131512 0.387641278955080 1.51802756195674
4.93541539765795 7.66360397279907 1.45037439456120
2.58836097691298 6.94136107499687 0.187317412893723
1.04527564620958 5.66996917697466 2.94848689689694
2.76033353042513 0.447605804571887 4.10401685030907
5.25968948833924 7.82080688156800 4.11368191361306
2.87387748850518 7.11017797075409 2.91451895002511
0.777598252340526 5.40685438990592 0.341924774689416
2.79814816137989 0.413039505966226 6.88509929164432
5.00192905698490 7.57748049383698 6.71071058505331
2.74230202927443 6.99789648263044 5.48500310914606
0.996611940860564 5.57011341687009 8.09370092961096
2.71554121138089 0.458494981289116 9.43818989608786
5.17724268709410 7.84218234464783 9.49419521477189
2.79738729697260 7.17828769370155 8.25865457804712
5.18671595449197 0.843049676778975 5.52506518179436
7.51470088972698 4.81302367420094 1.47627267589941
9.12913578591112 3.42354408962056 1.59717023289002
6.61956457155051 2.49727055564118 0.378537318915126
5.41099778218495 1.00378507329210 2.86214972223623
7.81739334733041 5.22483217315805 4.09848948725623
9.09290658583755 3.52814347488728 4.21246458279503
6.82072229818552 2.89454302079596 3.03871648543616
4.93976160994610 1.04193916461205 10.6489264314452
7.56343785950294 5.07036730821006 6.76956441673127
9.18529638560266 3.57486337059134 6.90147545701043
6.67694878444018 2.76096089108091 5.58786279095556
5.40545694784093 1.08289287268412 8.22845841540062
7.78550175124707 5.13753666097616 9.48546686341611
0.369069423186647 3.30239942247738 9.45368852465504
6.79549194238387 3.04528149231565 8.21719336621224
5.07529930496746 5.30239938241443 5.67742553419275
7.54239779779335 8.87050756052503 0.872969533157922
0.746566483420955 7.72773965073927 1.55532459373359
6.95302009326448 6.79271085148042 0.234931070403275
6.02875292592817 6.04999098534344 2.83390362492051
7.39272209129851 0.746253210065938 4.34813891608472
0.803763181248732 7.77442932435384 4.25941627240381
7.75268797436848 7.77222149606187 3.05392089002762
5.14525687162893 5.06605406167812 0.220517255092160
7.43951756884184 0.848537341812860 6.92409989459374
9.56903704601341 7.89856940437881 6.87520325772731
7.15921537375384 7.00065778151145 5.59510795491041
5.99096041412603 5.85471481405663 8.14937547109568
7.53445280807143 1.01589406094651 9.49509750932204
9.39658074471262 7.72623536458348 9.90218061070027
7.44497593931161 7.78603751592962 8.34229051133487
7.04205508572256 9.07756537055106 10.7358407034720
1.25117226921961 4.64195075660153 8.31616888828802
7.90690320174200 1.00208934725427 1.95131287176013
1.12971015930881 8.60469212056102 8.36389187393845
4.74296619905884 4.87358833888298 2.62977729290630
4.64779034549937 5.01382366836870 8.23652326059382
7.51151212305981 8.01524642679422 2.02610977616131
6.55754144694225 9.05935577724484 8.31233187245693
==================================================
Total energy (eV)
--------------------------------------------------
-740.880884229413
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.03032569823980 1.04846823885676 -0.493338654541240
-0.472977592737595 0.408990880635797 -2.32134537211459
-0.202786039771734 0.572445558658899 9.011309124720215E-002
-0.470924507104676 -0.369695294023398 0.415346768766248
0.601946187922345 -1.19388010910214 -0.536064794837001
-3.586295854582547E-002 -3.847819867465180E-002 0.299593690325366
4.274737681256858E-003 0.140344890057319 1.98270446189159
8.759413265574531E-002 0.924454025811279 3.07895165820918
-0.383309411175057 -0.877808459219778 -0.571033186501955
0.781726443134444 -1.05679549200919 -1.96346976831615
1.85502498168241 -1.88916746508800 0.610832419681717
-5.184374127903055E-002 -0.849284425411845 -1.87335411737561
-0.326903855904372 0.215915227846087 1.02354217015565
-0.694089518714018 -0.967805989925268 1.21920170629539
0.667381956774228 0.979360995278098 -0.362434774926817
-0.669563020028872 -1.20643926379404 1.06167406615570
0.993335306761609 0.544935742444134 -2.28482319110627
-0.485198279094984 1.22210523530455 -2.60819426974520
0.157330231222659 -1.42689188939545 -1.80023685735556
0.505218555086931 6.225644925668586E-002 0.982335905350134
-0.300950039274090 -0.923751923930424 -0.446119548753408
-0.269426131128510 -1.58096331456273 3.27492484034267
0.601541076923872 0.184793289469605 2.27345172681136
-1.00739688024347 0.627845597826705 0.648807723723090
-0.947068663298763 2.807254143713353E-002 0.199209640976107
-0.106883985504586 0.843241046726404 -0.178553386120203
1.05754161343367 0.677445735247105 1.43066065434920
-0.615559518040614 8.699511084807205E-003 -0.718930104657209
-0.476206693089413 1.77691974209765 0.836647159743608
0.640860592450679 1.54653639654981 -0.946322484280874
-0.374093632656566 1.05290652879049 -0.394862091185494
0.997050629088538 7.227611781569850E-002 0.700819594694212
-0.427284747834377 -0.139231643925261 0.453579944604908
2.08583218119714 -0.676518864158099 1.83247591490967
1.51016808813891 -1.05858127572975 1.20749624737780
0.687904157484653 -0.320369543815888 0.803042863023374
-0.323810200446598 -2.268095287940190E-002 -1.33191146476981
-0.675678077680561 0.551739724191402 -0.338459659372923
0.960307677946220 0.551675523973081 0.358216269818843
-0.208296092658015 -0.454372453448571 1.16880936491761
-0.426525202442080 -0.478397374516337 0.451421200441245
0.868895586185357 1.36955400186272 -1.030794440660910E-002
0.163961498255402 -0.464176140453403 -1.63621420751259
0.232491466026036 -2.371703011355831E-002 0.302989172477710
-1.03071800961413 -2.01771570013495 -1.99781968527304
0.854460253014732 0.898147409044602 -0.669881709808660
0.503338017249688 1.56961999184860 -0.893613165460490
0.787347866269549 -0.506935011990747 -0.821616060303131
1.20293945003510 1.76979821868545 -1.25286133573251
-1.84297365637570 2.79198394562615 -0.774260628863530
0.289890666057433 -9.462690111433815E-002 -0.126004385025937
0.782026524914632 0.652921087606450 0.930771868496164
-0.426490612124949 -0.303553869724522 8.760028201630514E-002
1.37933601401434 -0.834837750939674 0.763029753582200
-1.02186154269589 0.631530902154699 0.360702795294616
-0.160642924607475 -0.273065674591951 -8.895390827411107E-002
-0.822593506131073 -0.540083524204122 -0.444467466785313
0.429311403808292 0.487509212264978 -1.33989491508002
-0.243544305406491 0.974367678858645 1.25764438859684
-8.846118540110806E-002 -0.258797350206095 1.16089124655104
0.521684699636527 0.887296059367125 1.27154493345846
0.265366771887027 -0.758320989542014 3.052486513312542E-002
-0.722450202430766 -0.470107675062128 -0.997689182693805
-1.34715277671511 -2.07996663417211 -0.785004167597143
-0.626219939699617 0.911746229484972 -3.758925969414525E-002
-1.04800012116416 0.849656387100499 0.319560946851224
0.964846990064957 -1.14521211865358 1.42655843742137
9.752191818038938E-002 1.09059840105371 0.202522988354508
-0.780347920154367 0.110906151972825 0.231739984271852
-1.26713320243367 1.72964864280011 1.20153224223568
1.95774087860386 -1.61285917816760 1.60036119436742
-0.169408100979408 0.630705395212127 -1.02530923966622
-0.145474630838314 -0.398942507306733 1.92323916639042
0.492342258726268 -0.771943300411066 -0.726304639813646
0.290381660669626 0.395845787110769 -1.07271480963126
6.017559170125544E-002 1.08429746307726 -2.80961506291015
-0.488772084022301 5.734043321298408E-002 -1.49866590841482
-0.410300710255563 0.483596102721951 -0.522836816268311
-1.31095001582931 -0.138009377646156 0.354045190287917
-0.555581522790963 -0.773296108097112 0.232207575303138
0.124884938976550 -1.05872571418855 -1.02317311776199
2.57161546649740 8.679557306031886E-002 1.53448391262957
8.324584224888992E-002 0.682063059943285 0.875877746552471
-0.591996579880997 -0.285902068601325 0.326664238913700
-2.975651745841921E-002 -0.143378651618032 5.413500258251015E-002
0.718293187778379 0.110000930047507 3.010644866750796E-003
0.117158616827250 -0.187069277776191 4.040375030238502E-002
0.146289785085563 0.193217173075000 -1.30183249647691
-1.34084390276931 -0.592044943143300 -0.142148727060951
0.376468100040379 -1.12998321091794 -0.923806961342274
0.588102537438320 -0.848662825511204 -1.64865114284993
-0.888224160765758 0.641515192919966 -0.390866020001323
-0.665871675062794 0.563406819670558 0.700175544318421
0.370095762218826 -1.74658017159414 -0.701179052817606
0.314483978264455 1.03866159280831 -0.425279939653234
-0.464976381749022 9.984535003508349E-002 0.523302891567350
-0.396068110960774 -0.914701715775198 0.322564760693871
3.932541938922220E-002 -0.414307048078131 -0.237081840004288
-0.387933485537413 0.372074043798447 0.562972859841005
1.38115249243943 0.840577732809786 0.161939414265915
-0.903908066132555 -1.04246009182884 0.352842030963059
-1.22646843364830 -0.877659768202275 -4.218083474580506E-002
-0.859695878913999 -0.267344578826444 5.054782600459997E-002
8.937714771396024E-002 0.458861204447685 -5.536397744515586E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.31120159481527 -3.66626271953368 0.617356520968884
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.0450542594659 -6.01785567077630 -3.52201049034524
**************************************************
Configuration num. 500
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155607322223037
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00718727556331 0.351954716415462 0.122712040003191
0.826181849668293 8.97013582242762 9.519756254310330E-002
6.283755762600207E-002 6.810586536878740E-002 10.6328496510311
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.71307701990014 4.00814569359498 0.134053375515923
1.45720498082380 1.75585828768796 1.49436724477795
3.59275601358944 3.87423608450203 2.77494693884250
1.51454231688888 1.82875118459715 4.21682155093886
3.93549336428608 4.13984675340742 5.45411354837352
1.54935666190665 1.89624173789814 6.82755446816071
3.77109621089539 3.85693686975800 8.13780487033484
1.58510847490463 1.91163344074990 9.41607136560913
4.50735791328529 8.73212982165383 0.217815342296039
1.80830240760568 6.30305524020585 1.58543850142140
4.04149641777856 8.24341142133875 2.86501648079526
1.87881686344040 6.30663859547251 4.22952141270749
4.71483470207779 8.75448658699159 5.49465896890377
1.88409838590017 6.24848074927404 6.80329432153728
3.99215115540356 8.30442203175649 8.21180917381159
1.86335720667209 6.38098362952808 9.62746517153179
8.69351676957090 4.53784867214266 0.209730491739494
5.57790670836852 1.83076435898779 1.46501061199344
8.05326728928656 3.95804040728672 2.90150083138436
5.93757802817091 1.98175475921079 4.21154023700300
8.62611922718487 4.53393245095748 5.50857786278482
5.94667094053466 1.97321078180897 6.77468189965577
8.12018031643903 4.09919283569635 8.14729259084227
6.02905423487533 2.07379583900742 9.54136190731336
9.11180516960737 9.03479500622761 0.324417953679877
6.03140568642495 5.83147765635169 1.28314477512800
9.11044254424331 8.97345421337955 3.13163945070350
6.76950762356796 6.71238901140528 4.00939501458892
9.15849096116941 9.14411608438621 5.75959799348777
6.02513246116733 6.18548837231951 6.58175604420032
8.89035270744058 8.65432941140235 8.36517455254057
6.66800996654743 6.71701586972492 9.28582057761616
0.621435483654551 0.982530295823310 5.53114646924961
2.87438726686335 4.68181908667860 1.47774999971345
4.36112970771898 2.94204653515540 1.45214657374975
2.21323036877386 2.52609991023116 0.166239772410292
0.779966733590529 0.998493093156501 2.91051869854636
3.02334238813286 4.90620462094634 4.15486395966694
4.46936437770436 3.07506348213084 4.28067151849402
2.36505681021424 2.66877224195726 2.86549875251190
0.463661460991103 0.864379437768261 0.219944355979739
2.88415685980040 4.75588039504645 6.79640452476106
4.54537626228343 3.01076581757556 6.81384882354770
2.30516481287897 2.61454426300712 5.44676760688622
0.691832874149456 1.31008618425603 8.11541084004749
2.81582897340637 4.83304931872484 9.54845482840934
4.52528624264554 3.10672158366803 9.53327140164967
2.49125522268714 2.68382901634090 8.12708950524464
0.838467630161547 5.47702025134835 5.39230355847476
2.67600573175467 0.499145495176148 1.44966640601941
4.95779000868616 7.68118091767636 1.46781839070724
2.59581705006335 7.04487636246247 0.300215062193839
1.04833735780211 5.67224647288413 2.89785030698295
2.83949663374524 0.360197394064176 4.07050908674016
5.16577791586873 7.68223046660400 4.20389252807523
2.93827441112174 7.05659283738153 2.93919880598297
0.755135526387949 5.40676542514951 0.214831904909501
2.92515608120010 0.547122396278905 6.85587344374308
5.04603649740906 7.67817140939577 6.79579389631178
2.76371155999607 6.94021398614695 5.59362173615800
1.05351235580722 5.57135631813915 8.16270985789651
2.62791495988681 0.325579299206560 9.48166455139368
5.07336472527635 7.79842051764717 9.47543535294572
2.79889229182078 7.05611311430562 8.26410716490497
5.14082223649142 0.961950769501531 5.48562372448063
7.46349116878129 4.78604370605182 1.46187590481760
9.11782991827115 3.39934260003103 1.59854810832860
6.62056087178526 2.54569097270082 0.387677902115574
5.38504195606306 1.03239026204402 2.81383280171013
7.74499984399225 5.24252611887820 4.13720735134677
9.18229631180767 3.49865431702333 4.16536688927900
6.80026797185669 2.89418138625380 2.98803653827463
5.00586020814553 0.940824299962578 10.6873106430394
7.58476151078942 4.99913513065055 6.84440010398938
9.24514965230169 3.56272631355323 6.80911161692342
6.68530387574345 2.78916429122703 5.49198337184187
5.35174491302688 1.03888095085467 8.13756740626908
7.76033228526983 5.20826593562571 9.40668770170717
9.33736474949222 3.68930973676372 9.52561442656000
6.77572478788833 3.03577805792634 8.27327029721994
5.20887262180501 5.20369606621664 5.66880326374427
7.64292780990391 8.79325897441951 0.869982932912657
0.734157916928483 7.72736669677340 1.62897302847080
6.90903115727956 6.75003978037309 0.238271270204219
5.92395398402818 6.06751240046504 2.84875336836821
7.37510093243221 0.728891070066354 4.38075961923716
0.891893015348889 7.79305324513496 4.33092346906350
7.66817233499459 7.70118828121800 3.02570882802480
4.96823512639789 5.12361111124987 0.225048707903455
7.45395811649286 0.853602519912038 6.92848016842568
9.57346988193045 7.83504428482255 6.86939220162885
7.02906035743441 7.01725338600630 5.58687980956202
5.88482807103366 5.99574227942650 8.15544593829760
7.51627148885757 0.841548920515133 9.41654875427745
9.46918212922968 7.73818949244578 9.77857922924711
7.41246643525786 7.83181763799241 8.29814535049315
7.08473198362430 8.87075635265860 10.7279689349665
1.41061477935104 4.61481423786673 8.14240046567675
7.83949313992822 1.06695863459240 2.16076714112378
1.21628366411541 8.68879537303167 8.39819755728241
4.81118866482914 4.63012828280178 2.70967896458947
4.54274534839111 5.05340953829956 8.30849256085201
7.23917924953115 7.93420416282298 2.08205158330121
6.55398828766806 9.08406101303775 8.24566070620838
==================================================
Total energy (eV)
--------------------------------------------------
-741.856422226465
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.588434308756222E-002 0.684216691448992 1.03024591515343
-0.619966219726144 0.389687674551873 1.17741206138047
0.859318900648484 0.447652603044227 1.97640148559599
0.120336550771119 -0.181300103281422 -1.86574288452150
-0.803862138755270 0.563431917469597 0.630428501704195
-8.489833096521207E-002 -0.349211951015587 -0.642033501637591
-0.124347174810474 1.75254041465178 -0.527851678104543
-1.63099845603453 -0.920124149348959 -0.450792572553125
-1.84227006920094 -0.387208761993884 -0.170655718315489
0.159169486903114 -0.740508489985223 0.346812989331818
1.16940144710316 0.544837626643639 4.821606824189026E-002
0.757800659715883 -0.890825935721906 0.124897435118645
-0.809392364227006 0.727975447992226 -1.934403651343321E-002
-9.902465845708001E-002 0.261048617352747 -1.17189143480519
-0.321876144697949 -0.360183159640974 -0.843797200440628
0.344278808771477 -1.52883844379050 6.564853870398547E-002
-0.616385870626617 -7.727168662808770E-002 0.687367791476822
0.562566421586261 1.55116877571142 -1.02805240660194
0.421145926810285 -0.295154693120955 -0.336693130017089
0.309199022240172 0.327618679795185 -1.02905020968636
1.50960768870956 1.61644129458575 -0.533854722243656
0.987084363429783 0.205412165242944 -0.348511344888476
8.132655618535101E-002 -0.991430847125314 0.634084728799685
0.716517311296634 -0.540743606875902 -0.404024824295766
2.67539204077912 -1.15508907511230 -1.27921493266433
-1.03206400311902 -0.793645077905315 -1.38181443128129
3.305094916781406E-002 -0.613931649613245 0.152147756764750
-0.312582643537285 0.676242727656517 0.604533059321086
1.71613211301392 -0.488559133092081 0.185627744457890
1.00348814189175 0.543825228930514 0.724265288536941
0.227238135238064 0.390677838878405 -1.19468117492712
0.913591914396973 0.286508379523762 0.736514632763695
0.801423895066689 4.434268588116928E-002 -0.131080149098324
-1.62269682997322 1.55142948056229 -0.666985656015771
-0.398946042256154 -0.683043077388656 -0.777319571477277
0.234770424438789 3.284056376777288E-002 -0.697911447675107
-0.960406116546505 -0.707059250868948 -9.126074371651452E-002
0.355985871985786 -1.10454455590803 0.819947421909908
0.932093256702425 -1.06659240382526 -1.31103526511617
-1.10206560318530 -1.06397368049894 -0.139461652726855
0.896721155118497 1.35766926273817 -0.568929045487138
0.301905867348669 -0.542824145895255 -0.732442048816808
2.437425806692289E-002 0.497547320038739 0.249727587097786
-6.862267436115063E-002 -0.383267594148830 0.999178275057848
1.60984708832297 2.50210947525538 0.296234152044938
0.334264978751434 -0.661826886864963 0.780327959460768
0.726840235269801 -1.27550770366210 -2.400937505581292E-002
0.100256331167980 0.484740514583312 0.660268109242725
-0.433802754328380 -1.26397158150291 1.22914429375249
1.52835692732082 -1.77053272801035 0.324643304896275
-0.400194001426018 0.915154073361258 0.114391360160786
0.177431678006269 -1.04737490215050 -0.994530926568214
-0.430073895482924 -0.273799255130880 -9.952252710492800E-002
-0.117257886117831 0.839580512987360 1.62353740662023
0.201643465505377 1.14767470687673 -0.145750457474881
-1.21465245367651 -0.260737256345514 -0.792389777900919
0.985171740178574 0.324771251740548 1.42918257051210
-0.798868238770743 -1.09335698904289 -0.235114139057138
-0.906914007564374 0.516957947554154 0.344692738247867
-3.416863488929793E-002 0.174323325578461 -0.555078075026302
-0.238589226290452 -1.90981176417616 -0.346293130750956
-1.665642280478120E-002 1.45269021420252 -0.231178687791440
0.741899655083844 0.117760878598893 0.219276797856351
0.533206150280885 0.908551067698428 -0.784226831166836
-8.919705558482285E-002 -0.682515845752356 -1.364874793758556E-002
-0.310055324017517 1.06114168404189 -0.483649836950454
0.992781756815113 3.464115776756052E-002 -0.296291729591933
-0.318755353066943 -0.552899892623426 -1.11243060862502
-0.658457410106511 -0.637287708640087 1.56979758194976
-5.115489278233482E-002 -1.38431316898541 -0.225182566918025
-0.642162090371405 2.767870962947900E-002 1.39963066461781
-0.383613354986261 1.966035587363495E-002 8.779173136879787E-002
-0.616257214699120 0.898005659425892 0.270385959931045
-0.278581121794657 0.881663530535784 -1.80909075029557
-8.094123068999434E-002 2.809372716203150E-002 1.40476669138808
-3.555678692706744E-002 6.011311895722266E-002 1.12196182067857
-0.753265963304225 2.21654722647367 0.598963928093267
-0.141914180807370 5.970498471267267E-002 0.486385413871418
-0.515005940420697 -1.55055970721176 -0.273329778784032
0.138103338743529 -0.699642216893689 -0.234828769252261
-0.838187923720547 -0.523997516774406 -0.962561026612232
-2.15884021325216 -5.967948815452331E-003 1.18345192431022
9.856828727812939E-002 1.01893134378688 -0.266070948620691
-0.737701995264262 0.108180087816577 2.064539919983249E-002
-0.418811524528652 -1.18376987933683 -1.24071363281354
0.530631629587095 -0.328145506660499 -0.102397536271369
-1.31835159578988 1.08586757535915 -1.20497182130332
0.413396432922099 1.09154533542573 -0.555071729058044
1.63256047717751 0.862662532202517 0.937154543444730
-0.611592758838299 -0.510959960753206 -0.411204035765910
-0.822086430658032 0.752397752776550 -0.554212928001887
0.786063010220815 0.724388617608486 -7.239874284124742E-002
-0.518301911987906 -1.15400723876499 -0.683710565538687
-0.970679745134382 1.33424576656692 1.34883799116404
-0.619614151423883 0.665059451547376 2.12769566090497
7.689475869291436E-002 -0.307726808572139 0.998794899041458
0.532039112833226 -0.280229877415725 1.10689392088575
-0.570793913074296 1.19094089271823 0.425318552913446
-0.411355221651249 -3.414498884770507E-002 -0.319035696546178
0.281286129563560 -0.385552985318137 -0.667794121959721
-0.189896579100859 -0.119507427791447 2.553934689110153E-002
-0.252471313095490 -1.20253282207337 -0.424684907147761
1.14192191950547 5.698595535473806E-002 1.18315000703038
0.702692978656859 -1.03805648432598 -2.535214079849943E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.03427703649732 2.34217621204649 6.67785847261688
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.16443368645328 -14.2739792853012 -18.7643325695616
**************************************************
Configuration num. 501
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155607322223037
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98541445117291 0.344986680214550 0.123040184850813
0.826708591018959 8.97649831140801 8.412506929669714E-002
6.285867534302841E-002 6.812875359753127E-002 10.6364230157287
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76836374376015 3.96993222446088 0.145967814089012
1.41656842232403 1.82384383096739 1.53386283925413
3.62430824452350 3.81482753860699 2.88939960973252
1.50912127594957 1.79815289871003 4.19264920876183
3.90597610620442 4.09389203708212 5.49423689602713
1.54122981870317 1.93148252922528 6.87840380381456
3.73962786341934 3.83416257985296 8.15997315233939
1.47423413545919 1.86927220990998 9.48675916450500
4.43234683847706 8.75721482611189 0.165230345784521
1.86860666463049 6.25831259165645 1.58192815115758
4.11364281284702 8.19653171445181 2.85235536071222
1.90746283598418 6.32425206945213 4.16488679189803
4.65625572759209 8.86833201720145 5.55635519045631
1.83854175210301 6.20118629269904 6.78341564274696
3.92049114740753 8.27099900953319 8.16338735099557
1.87665375593085 6.33506368596038 9.64408525578077
8.63885254157586 4.58604759215859 0.260787091869460
5.54864511455135 1.86620034015349 1.42969395172064
8.14607664088368 3.92859315331184 2.85359517962738
5.92919991618724 1.95735401147403 4.16119219036938
8.65626633394522 4.59057704254829 5.49317574336069
5.94660231613724 2.05388269808420 6.78526319407340
8.07529520568371 4.09624622098928 8.15990319380830
6.03041557542910 1.99632481923562 9.48108290650633
9.07552621858705 9.06855296325919 0.361383026342943
5.94556834986947 5.79150793709422 1.25120296813871
9.07770115673062 9.02105528246477 3.12589890238285
6.67573623691309 6.66402322459048 3.97187510987961
9.16548437182018 9.17714148247913 5.75589259479485
6.07494028931161 6.22828827410003 6.54774056694673
8.92116912227953 8.69683872485326 8.27931929154286
6.64772827266686 6.70577850786041 9.29973234611262
0.672434315321487 0.939288200723457 5.60918008305980
2.85818364024863 4.70257028173720 1.52530125870847
4.33130709489212 2.92665020468033 1.40827838177853
2.23453716131668 2.55283226045344 0.104198608723734
0.699704158544754 0.916711412469338 2.94073988335698
2.98707201612581 4.81282895192916 4.18301552702790
4.52614490392673 3.01283997663910 4.21960962852028
2.28747642476237 2.62329162584246 2.85828270732089
0.455034526262136 0.996912835851886 0.165660752084175
2.92380878167239 4.78450652807447 6.76098102418638
4.53943343116187 3.01924688228746 6.84024067525722
2.21206591610744 2.62625848078534 5.52902127291348
0.767999961454944 1.33167895564221 8.17764887647129
2.92147211338366 4.86090219220800 9.55648945809880
4.53264975859256 3.06487504501359 9.48842482637022
2.49270157512754 2.61799966075281 8.08416728432962
0.813497235903760 5.40743995021654 5.40304193173701
2.73196010948833 0.462594249061977 1.42957325582022
4.95172566699144 7.71896536023247 1.50166820165950
2.62083856725079 6.93526906236878 0.282761175320532
0.951758861556721 5.74165483102319 2.88334925107143
2.79351399598244 0.367259421609359 4.20150529624934
5.14810850342707 7.68743135393599 4.21111507960247
2.92203867834609 7.02741262959172 2.94372838330604
0.856272135648976 5.36360416234181 0.203624361693970
2.89973918372953 0.522274833720292 6.80712645985813
4.95362916323668 7.67088623813446 6.84326372822435
2.69164504819834 6.94358570726139 5.58555559746918
1.08436967176243 5.49108887576091 8.25580020622375
2.55083228418728 0.413425903410178 9.50873174076263
5.04519332515224 7.79735660683740 9.52332691551458
2.80499840200357 7.01786966118898 8.18511223104206
5.08502072324735 0.973058550102744 5.49126498171559
7.52192658605285 4.88362676272168 1.47241892731539
9.18450035384895 3.39750990113835 1.59626922640245
6.63477248808927 2.50100885189545 0.315500724681318
5.21765787404731 0.979644677032326 2.89370874474971
7.67628011209146 5.06051581808287 4.15284519241514
9.14228637958629 3.47322400560684 4.23761864114350
6.82600333973324 2.88974146500569 2.88262012581443
4.91140264621456 1.02653893430281 10.6449721502082
7.50634687466343 4.99897168950441 6.71102388447638
9.18971932112524 3.59403012070702 6.92994883593042
6.66291869374054 2.80159723889177 5.55193563572495
5.36887000595737 1.09202385657159 8.17494701660003
7.65849356169008 5.26564077065481 9.42890619202660
9.20370542217132 3.62517263599346 9.54083536926005
6.81074661759690 3.02470961808174 8.29267165776447
5.22129984742216 5.13225158063704 5.64733432546810
7.49360673837400 8.74651708346394 0.951706345345224
0.798423866095406 7.88333885657570 1.63565121473624
6.81298230062239 6.75929034137714 0.272133901891015
5.88274943456255 5.90184978689231 2.81733550356673
7.30880554150646 0.714660294077759 4.30649178905267
0.860092976694968 7.85043848468586 4.24794706512282
7.65452745629365 7.79140457388976 3.08959161352613
5.00864271838767 5.10913346228428 0.174217313174201
7.37535808971177 0.783440055432749 6.89192200670104
9.46618771886834 7.83089474103495 6.80070294759821
7.02572837847508 7.13767442866223 5.54747258009221
5.80437478016481 6.01765968568344 8.16060025038743
7.50868456052182 0.970599564199160 9.45967223549632
9.41657902559177 7.88508048789374 9.91878926642921
7.37212152114902 7.88441942480330 8.47908227417494
7.10614964822987 8.29591259685254 0.165193004833261
1.45639912496060 4.63804642020367 8.60371217263162
7.70393132889162 1.08003665946664 2.08914961105625
1.24163194475467 8.58347503456330 8.25973903421560
4.82451447880997 4.63633019891685 2.76015760754935
4.58598000658104 4.88865030611698 8.13463276379983
7.46233959525598 7.99055925388596 2.05953512510008
6.53322725987419 9.04284190647611 8.17285337483365
==================================================
Total energy (eV)
--------------------------------------------------
-741.675321589068
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.16754110642791 0.245508680983972 0.539962803601841
1.40291917695507 -1.90240614429637 -0.966781259733341
0.759462835922576 1.39879633450608 -1.13635135399105
-0.114706328381724 -0.699584201281326 1.05263278718853
0.507247522229539 0.433058433183346 0.537754545503497
-0.644350946110606 -0.691871236918143 -0.707991480609470
-0.937435292657566 -0.361912302548821 -0.753050004862107
0.550762757239382 0.239176634109396 0.462155365380062
0.258082488214680 0.483158534102655 0.916565864939879
-0.534177993048709 -0.631941616205562 1.05826755547228
7.448438346728230E-002 1.84682345381687 1.33625197266070
-0.624128186035850 -0.280221538985054 1.68808160261108
3.525057027875222E-002 -1.23992403456732 -0.353492442526045
0.412772724947474 -0.351222125750913 -1.00322065299519
1.00389957911505 0.599469698510184 0.356904996423652
-0.166919216706967 0.319205314159204 -0.331180219451479
0.304009084105280 -0.846910202061996 -2.00015223520406
1.30189743527816 -2.06151557219171 0.451649632873991
-1.88000815913382 -8.007610363802010E-002 1.67921948643098
1.12495691487491 -0.215520696292580 0.352534936709221
-0.595376256046155 -0.990624340857177 0.411491440722390
-2.771181353806306E-002 -1.18763166363663 0.423619091233102
-0.200358576154264 0.238709768632931 -6.771898903705227E-002
0.754474590836467 -0.307509615898701 1.86787459408600
-3.973389928159293E-002 0.645990234218748 0.194709872599709
0.691518617916319 1.00223074349516 -0.177816753766079
-0.371372570571960 -0.257614497795606 -1.00343057208916
1.34443798308469 2.05034358565282 0.617043257142811
0.740781749441613 -0.786351243796313 -2.27745377632560
-0.911681970199399 -1.51086200381928 0.945063499710347
-3.62837048747086 0.571225230779159 1.55487376827754
-0.735497099257017 -0.559141464459424 0.733403812720347
-0.483473734427019 0.239933001819849 -0.589322665081367
-0.359263589551489 0.387327512525074 -0.326601466999167
-0.988440294317311 0.537789666850950 0.667090242811017
-0.226897486073621 0.270294938537511 1.15651112005748
0.330008476083298 1.33612709980118 -0.754966064729095
-6.643731272271231E-002 -0.520996162646914 0.522144102932871
-1.23550701327086 0.408257913201440 0.488974306082337
0.305533553567526 -0.324519837208645 0.245295551866974
0.349251114654737 2.969372491693609E-002 0.614877476709379
-0.779227191459357 -0.527000527926784 0.131281488260009
-0.367932537005842 0.129014531866319 -0.818971682040418
1.28512321450788 0.310610043578769 -1.72162641677668
-1.93572838275154 -0.581274872357047 -1.56231586567668
-0.146293478151569 -0.995107572963435 8.487573400568364E-002
0.343742790532388 7.208631866491565E-002 0.606081289305118
1.09062438605483 2.57548133235927 2.16964798061717
1.27990308900107 1.03509701792874 0.789050674595693
-1.20712447916632 8.007584174967788E-002 1.55046388731285
0.329022253831960 -0.740447283282874 -1.19033607887611
0.981341509583902 0.647053855086858 -0.720865898691465
0.556437128216455 -0.663520862575529 -0.384051593383524
-0.529657770755395 0.480273722632978 -0.926588635825387
-0.310661500346607 0.657218649681743 -0.537826046937464
-4.263317480762458E-002 0.270698961472222 -1.09824641705033
-0.698067242338007 0.193661430394511 0.980798545136580
-1.34965734078771 -0.436531900685034 1.36432928677771
0.349457822153263 0.522242725922402 -1.27428503653612
-0.218337044192446 -0.204838694951408 -1.16426812545511
-1.11991345096505 0.883774078880676 -0.489405242394417
1.11255191389868 -1.43192390181253 -1.18920074988347
-1.01144466833044 0.700887833476282 -0.879791942339598
-0.889821997885300 0.508726024979246 0.598868920528238
0.949142601602463 2.746192348487179E-002 0.508480432868324
5.959196169521499E-002 -0.277751318280873 -3.955050211593636E-002
-0.446248236471540 1.24947572420902 0.140780557674505
-0.961224016112740 0.434952024163968 0.441001213842022
0.785385054382062 2.02265863431978 -2.06457611362619
-0.793315796550925 1.89242283023081 -0.819516323186087
0.827706645958188 -1.36044199513726 2.732644514559320E-002
-0.856452829361559 -0.585106327999014 0.603795940803846
-1.055133031601840E-002 -0.367159034305532 0.855407543638268
0.186395772065631 0.825047873086933 1.21552663375710
0.162096287189900 6.891739298842590E-002 -0.227583029486968
0.285388636115063 -0.380934304897436 -1.67346519127413
-0.459984916140753 -0.519282408710531 -1.40509697765829
1.49257576356801 -1.07779893393384 -1.083697514149873E-002
-0.633021392131277 0.562052881825490 0.897206824960537
-0.747698130293017 -0.498480856932363 -1.21385091119719
8.351627484016072E-002 1.56900257237983 -0.328470043417001
1.48151109337910 1.40595598987792 -0.617795545006508
0.396328582404528 -0.562907649587332 -0.776583976689034
-0.209930135279870 -0.285346932472582 -0.772693404252789
0.264468794620351 0.912215353880328 0.357727907414042
0.963953600881512 1.18604925416064 2.23740422546203
6.494539557267598E-003 -0.263174208778881 1.09094481358216
-0.295149600529880 -1.69278805369302 -5.428700800095159E-002
-1.457246952509105E-002 -0.488418192371054 0.439717551168809
-6.114684259693658E-002 5.919732520247469E-002 0.344157247044995
-0.224286869365385 -1.05014299737024 0.267666039002260
6.632736886382619E-002 -0.763793710177983 -0.319884325964367
0.625400843922095 -0.612911745373488 -1.54420195142281
0.200595524265952 -1.47370574803227 5.621221161099432E-002
1.29319538790441 -1.55774572432418 -0.348562964378777
1.40363403647235 0.932122993783794 -0.942722574655157
-0.361544839468136 0.162247893190598 0.998273794520511
-0.144952287857793 -0.601180927313974 -0.808547723395258
0.132008520911213 -0.387418261483720 -2.061314772311231E-002
2.11534159035982 0.356948814469033 -0.196463784294446
-1.28715206983084 -1.11115855627150 -0.145922033347773
0.886136529857723 0.694198786996212 0.135915122214291
-0.388732863144295 -0.123737321257806 0.336127574722252
0.196369261038513 0.723740409412459 0.666216293552288
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.00134250341083 -5.21624257409682 -3.28006650113461
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.21890992230614 3.30949652194293 -7.88617203065094
**************************************************
Configuration num. 502
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.155607322223037
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98227478169423 0.336191294576679 0.111725840250832
0.826051241033220 8.97060114776389 6.259702871109216E-002
6.286944587211858E-002 6.814042712896298E-002 10.6382455152147
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.74053160577642 4.00863830842867 0.167607452223446
1.51846280414457 1.80369477733453 1.46510253703582
3.65862464567878 3.83639835497130 2.82086232581269
1.53974198890616 1.70993163414349 4.19205418469563
3.99125604426071 4.03232737650924 5.54959828324318
1.55290290636886 1.93006904464704 6.83740652157087
3.72392595212006 3.80772234932358 8.10458586188038
1.38468508329151 1.80923833598670 9.49595805411596
4.44282010933729 8.74401020435699 0.166466153237079
1.87675299018598 6.22626924629857 1.57696194148235
4.03114403800146 8.18206739721226 2.82944952675174
1.95205842768130 6.25356297158062 4.20117076067428
4.65455354612332 8.82610259034523 5.52133631542643
1.85584040903703 6.21885336032193 6.70505366081670
3.91060767607991 8.29107471040563 8.13634932638532
1.83721687869367 6.38540034367706 9.62606879030932
8.69744824008538 4.50403078260152 0.239761927276218
5.63388268129123 1.90728183303648 1.45036567758399
8.07817972126065 3.93633364261595 2.91251905841018
6.00952266340217 1.97356765046065 4.11978119807000
8.69342834589675 4.57284546890061 5.46862624679544
5.97362232790500 1.94528455606746 6.79031187257852
7.96569724987260 4.10109574690980 8.13432204786260
6.02151039201743 1.92001681619166 9.51855844043951
9.11651450044968 9.07183611895117 0.370327000418555
5.93898887217249 5.77359525431726 1.16185230307897
9.14519299501953 9.06830799951189 3.02301770972463
6.69713323835684 6.64688497866130 3.96035191748337
9.16034206240395 9.11337791713969 5.57709507087886
6.09267842672682 6.12923728443375 6.55063144041783
8.87211553654841 8.81203809017943 8.25279756238541
6.68565012339897 6.66463686809914 9.24678777397553
0.647573186892231 0.947237072681758 5.48556278010424
2.81061123016818 4.70924682900740 1.50948115305332
4.29476979866844 2.94094573925122 1.44371445892362
2.20568857886645 2.61488581596537 0.131779099828047
0.695195335783762 1.06617043252046 2.88110037703042
2.94152069406483 4.71662604503654 4.26855192354827
4.54394899237857 3.02052519157472 4.20571061600326
2.36721394685571 2.56319743825702 2.93304929899264
0.479860157618751 1.04638142242520 0.144593637007138
2.83947581865424 4.64882494715010 6.73255268737795
4.50381139688459 2.96357855553890 6.76035623584890
2.35302502210003 2.65225921066268 5.51585584145908
0.553695483398443 1.42046426709008 8.09012064000272
2.86730979130606 4.83915943153602 9.61191225423796
4.54573983849503 3.01900505370203 9.47970069472438
2.45125988715688 2.67905747865752 8.22681509439182
0.896672149805337 5.40207175072313 5.44665252895641
2.62900768964107 0.366834060971109 1.59893907129700
4.97996200925008 7.69210697332349 1.39542651640490
2.64923289756972 6.93487080632987 0.269681739006425
0.960620936738037 5.66490871969513 2.92499177320373
2.75771614217371 0.413118634640520 4.16529780680019
5.10484066958786 7.75680692933198 4.06074366443293
2.85345461482887 7.01391660069301 2.81648742906406
0.805763662389083 5.43215724250815 0.293949461740903
2.74452817490432 0.471786190329856 6.83434282599223
4.86702438297868 7.61766120040630 6.74587980288746
2.70239876472791 6.94387947586226 5.50106364784978
1.01614368392688 5.53020989274040 8.20729436171166
2.54456916433033 0.313137880659491 9.48967731925201
4.97072006487553 7.82125575428860 9.46716589037683
2.82026757358559 6.96604688674846 8.18492252168192
5.11382299169936 0.927190134041396 5.51635639520635
7.56598611253025 4.89069309632038 1.50739606526601
9.20964349211393 3.47922716904951 1.63231170260804
6.59738067207954 2.57970134772110 0.323726935613972
5.42108973738163 1.05225876405928 2.73263335750223
7.58790068591061 5.08823932942971 4.10409413532606
9.06164347085251 3.38859965495310 4.26499121879169
6.85455804838326 2.83126027730262 2.89799061079064
4.74030518945253 0.989592793268385 9.437421027794352E-002
7.47319229826258 5.01703854505675 6.68109109753478
9.21988679796910 3.67889340813605 6.90489290489337
6.64780379138912 2.69715511218436 5.49482288078077
5.42100425372324 1.03982173983293 8.11316494091901
7.68065901761641 5.20524278868920 9.40733033834127
9.04507451924230 3.52555209710625 9.52848734127472
6.81277335846339 2.95687919207623 8.08648246628585
5.17852497381387 5.30647374579745 5.53112172539519
7.51395939477688 8.81870500328196 0.906024236976450
0.945315942825193 7.86653933439710 1.62217698501551
6.91381169502989 6.69201689865112 0.150004441897418
5.80564919498500 5.98087577090846 2.74739525537310
7.45644074499877 0.833070486729528 4.32942826082967
0.796986433294393 7.78822505302574 4.28901398343704
7.68188610900905 7.70087011704781 3.08423793859410
5.09467064380996 5.14099421999377 10.7261202989939
7.43600303833083 0.783947033297078 6.89098927627176
9.48869278944907 7.82645506418372 6.76669618681649
7.01688160466422 7.06542082673775 5.52700765920920
5.91607050122117 5.95092944956028 8.10784935186428
7.51653236652711 0.921738817755525 9.48529033737301
9.56904132756131 7.85167847090464 9.98158009071804
7.45582911707519 7.90759527884885 8.53604662514176
7.32229079436788 7.81929525387857 0.465774714081269
1.20837236297964 4.60659565086150 8.22846929388273
7.91486917045254 0.862600593075728 1.77542851844971
1.27666217843944 8.47637888758122 8.46384924785193
4.76349208855003 4.77769868338872 2.80373801088689
4.62290472700992 4.84397913746065 8.02841583051089
7.51032763682592 8.02953063942706 2.06991099543720
6.59113866765590 8.90427114130877 8.26888867194424
==================================================
Total energy (eV)
--------------------------------------------------
-740.770241348790
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.57461320693599 -0.581510932378641 -1.14849371748725
-0.207775828779811 0.528063385384014 2.59264623166315
-0.912021265255481 0.800151697910308 2.26005396086322
1.01303776831178 1.79285186839229 0.957213603468067
-1.49979786697077 1.28813658015462 -2.56304029692974
-0.514393850896809 0.371120320147642 0.415897071018837
-0.983167962353986 0.361156884707178 1.41376022864124
1.28286756520665 1.64836353084082 -2.36796259535323
-0.732210707592702 -0.701182968272200 0.679336434874956
-1.43416804010317 -0.460514332626781 0.471422388910643
0.840868975385339 0.827689669076100 -0.561244411191787
-1.19885260186208 -1.71333122194104 -1.50227305841228
-0.605535813255241 -0.444391735159373 -1.02423830850108
-0.343805791236696 -0.465806306393201 1.67348002084131
-8.536458910529444E-002 -1.15389021182763 0.575454302399250
1.16273061988025 -1.66442703566043 0.293346860063317
0.131209487085244 0.371268343782823 0.569040339215266
-0.893027445891124 0.503465567326180 -2.11247701422412
0.820985744331617 0.212196040651592 -0.613026149606283
-0.911777319159051 -0.196501995114945 0.787922335725440
-0.494711258602688 -0.327962300971078 0.561845145909969
0.509684245622680 0.325622383770363 -1.35101616884672
1.81729336946407 -0.503055021827604 -0.955203508043831
-0.478692792891365 0.888717743060984 0.501377563188104
0.239302289223445 -1.25229706108237 -0.173762901438623
1.79236331493880 1.58252120620700 2.28519950121233
1.41592783044257 -1.83365497308297 1.05262015198745
-0.342256770010434 0.971497829049658 -1.09258410943444
1.73135370618592 -0.782618966542901 3.82817160627933
-7.511715662561036E-003 0.713762759172364 -1.70056849403579
1.47939615879723 -0.281555283153195 6.448253298133096E-003
-5.179815268147026E-002 0.318843532001689 -0.647526078494012
0.301643984181399 0.612285573003528 0.783314597325380
0.712166225162232 -0.269869935266471 1.774075260195012E-002
0.710610409216086 0.121070263966835 -6.114429618550474E-003
-0.319956302488563 -1.52598178749171 -5.520879122868132E-002
-1.55824844453556 -1.59443730537192 -0.635680217152065
0.719784460872879 0.561901716498939 -1.08776314367828
0.555060855786066 -0.370632895355533 -0.188184967583026
-4.083215383850100E-003 0.588962205656950 -1.65036882580047
-0.139096364774363 -1.01524915957407 1.24020531002369
0.403619483305923 1.12803002027917 0.903227396532111
0.884696304421516 -0.404697036556007 0.972991921326901
-1.63459520607894 -2.33203959968063 -0.681217517533012
1.49399810892927 -0.607942018790617 -0.429895421892816
0.436243259800008 -0.584700593243688 -1.09352633305393
0.460894924928423 0.674678458487058 9.105624874146491E-002
-1.07843771511678 -0.656707108373466 -0.520195769651094
-0.860374759842090 0.252596924493791 -0.273027883781516
0.298567874881008 0.765749209730420 -2.08659578688699
-0.535950104896140 -0.107192902296177 8.068010392214112E-002
1.08330458314667 -9.457731188042195E-002 -0.565798897181773
1.01083920230503 0.146339424358848 -0.425379881503822
0.383666187896296 -0.935105095991820 0.327204748166497
0.784520050568536 0.461284245125292 1.62834943241230
0.907213535574242 -2.950340648105991E-002 1.65880374504897
-0.830133209360471 -1.12194512714545 -0.592444936343844
0.144894783964453 5.308257806644804E-003 0.373228429125409
0.869343940480844 0.814611212334430 0.201449435259957
0.893628657192472 0.297592116454747 0.106090397095542
-0.718127948600830 2.58632465784655 -0.665901945086703
-0.970728615792839 1.53418716220940 -0.503670274556730
1.87740910406807 -0.800982721951988 -1.13945974750004
-0.649921550529946 0.939288776392699 -0.351025663840401
9.936744009671306E-002 -0.959022750167940 -0.316867620909274
-1.65107739234232 0.233571242701730 -1.19178660195414
0.368678614010414 -0.696932749373473 -9.885692752591352E-002
-4.368086163870209E-002 -0.391771508458276 -0.973270018617087
-0.682036595929394 -1.14117399635711 3.09864619394962
0.764940157605437 0.725546091121744 0.679149163281714
0.431833604670789 0.725497446467727 0.299736725392173
-0.327129711064896 0.443380935036898 -0.634096440111255
1.59409993217164 0.201840387957610 -9.046209850911692E-002
0.872284111194084 -0.200228204501236 0.413299367956959
-0.271150522325897 -4.409869656931263E-002 -0.101391572777641
0.350707960643080 0.974216083120814 0.128425094581510
-1.08134293915004 -1.30769949447174 1.28078821114316
0.293599924913295 3.879714806590731E-002 -0.341370338809183
0.792228045208791 0.534701295262182 1.53332294880500
-1.62421578468185 -1.10664250329081 1.14435653107779
-1.23692796444801 -1.53840227049376 -0.198736166596939
0.943618764010130 -2.28537962664597 -0.552094450543500
-1.23306208384730 2.019408598634494E-003 5.641816574521143E-002
-0.757497521106162 0.727954910015666 2.60175062197535
1.42673723013723 0.716325113952058 5.783341626110750E-003
-1.28934509022250 0.308023915641077 -2.23684429470370
0.555429625044633 0.164987758564772 -2.24995111986361
0.484605262800958 0.572820833126411 -0.993077557245137
0.319676903874700 -1.422986600969617E-002 0.572006701325575
-0.307386545813459 -0.178340027190424 -1.34750619726410
-9.322344040222369E-002 0.360104645016947 0.433477015190744
-0.184165549913535 0.416687785909953 -0.106428971543265
-0.984341415631861 1.222895537752062E-002 -9.502487019840973E-002
-0.418785457339894 0.370194856908832 0.164146399091626
-1.42831621257814 0.329257186705284 0.230161513349386
-0.630476749393488 -8.130417322821039E-002 -1.02777967152779
-0.647421332361674 1.44309266786299 0.384276593839308
0.687371187093705 -1.92484059888379 0.200678278408174
-0.613446660545415 1.89907058435112 1.21751728505285
0.140179567014672 0.589061457816997 -1.29490089933780
-1.13316709032050 -1.33630699981934 -0.284139894705465
0.313097031910968 0.392475436221436 0.324849164106285
-0.669032813427179 -8.389292128447193E-002 0.840962552024860
0.263682804917892 0.927754917153177 -4.632119963243280E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.2187256283708 12.7731860699150 11.5550089281856
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.91212206227615 -10.3206440700052 -0.262218287515989
**************************************************
Configuration num. 503
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.160250145148934
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98621923601302 0.323286335507841 9.966443934263751E-002
0.825348614469658 8.96373051902967 4.940106630425708E-002
6.287644501223968E-002 6.814801307776165E-002 10.6394298515799
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.69871261946633 4.02063880051850 0.135555596065937
1.52454575036229 1.78736720472944 1.60962513185928
3.55936485667640 3.82329538963630 2.84772188639115
1.63285611981521 1.73334538894122 4.18137473493340
3.94480733229624 4.04693000567981 5.44425774953246
1.47777881524221 1.87006363824156 6.75578461163846
3.68514338890361 3.83712010729008 8.07824907186901
1.51219442695668 1.85187869815069 9.37517888787597
4.44054316019680 8.67616395469715 0.170794860490294
1.79693904988664 6.18479980702853 1.55287223225174
4.02456421410963 8.23525169998755 2.78804003131722
1.92966499660139 6.15564330590780 4.19870130781920
4.65884305014242 8.73002013971917 5.44934644911354
1.79889067683220 6.28188138831512 6.74176426645292
3.90226456318510 8.24949885652778 8.17505187327909
1.89418944540857 6.33759882594660 9.60512620196479
8.71660535148974 4.41040672885772 0.186257799860981
5.61365716524371 1.96793994979080 1.42765380027478
8.07170808987362 3.94812699709756 2.86305951947216
5.98436796650449 1.93307406490767 4.18031199721429
8.66170924545415 4.53849637421950 5.52828086219189
6.05263285917477 1.84071283102883 6.71292002382757
7.92633698524094 4.02666018861745 8.10638125105782
5.93428689024338 1.87522796030494 9.59083179804684
9.16608604592262 8.97273518420697 0.368001558083284
5.99797217982449 5.78507918029389 1.17908178831332
9.31178796902779 9.00503674413127 3.05510303932176
6.75251531237287 6.71433889321291 3.91890098826350
9.19168141380179 9.06853980354036 5.59007447528130
6.04146426571237 6.11125961144668 6.50381530907799
8.95580196062807 8.80168746335898 8.31738320321025
6.79011008765699 6.65339494153318 9.19906709882726
0.661003702571053 0.961859182893619 5.46810453091611
2.84324635478619 4.64752025617126 1.49171490357445
4.34756534803670 2.97452705215039 1.41431398354141
2.30534833747572 2.50898424720043 0.221930030463519
0.722130353619960 0.959193413801127 2.90349966376788
2.89139269630297 4.70079707865807 4.16360273605219
4.60651442902335 3.09277990790940 4.17769727190410
2.47193771600242 2.48751369688316 2.86668274599842
0.573936455470198 0.974044092577689 0.173943536253197
2.82644942290320 4.62667204343191 6.72319002994159
4.64315170048106 2.96969793925035 6.80644821226645
2.33383053418624 2.48784162154394 5.40350301763493
0.569408633947495 1.40191913726535 8.04769474631799
2.78431315753596 4.70364936359214 9.54272009330538
4.68697434964771 3.00318280517074 9.45267675479963
2.43985955223898 2.62807915218460 8.14504869863115
0.929426720737784 5.35396540503619 5.40894466578253
2.62941010056612 0.329146032138105 1.50434587356170
4.93333870150272 7.64225957209607 1.36727945862933
2.70805096838493 6.91818750395100 0.200110642632175
1.03186219304189 5.58181477846512 2.88994107929414
2.74679890133906 0.330622781255862 4.11030121402237
5.22142093823978 7.81707686809687 4.11844851303035
2.92795594438544 6.97011188325075 2.92656817323723
0.770875848546528 5.37397448103223 0.225709121757969
2.74800621849041 0.437605513491241 6.83160398894618
4.99071721479177 7.64221856047615 6.73203385609065
2.77799903993951 6.91229215997923 5.49966488113349
0.941351934465492 5.61303397982434 8.13598848319890
2.52863415541077 0.352302156914466 9.43622191827802
5.12300178351032 7.80734278729142 9.36503430472870
2.77593668180918 7.00944126762695 8.17311118937783
5.19804638634777 0.847503682822757 5.48504893696667
7.42008061300203 4.73712856268640 1.38654379693882
0.310432277213527 3.19410496257815 1.54714779503598
6.62688886581825 2.59090431530507 0.284198337865064
5.42708415808174 1.05225351271558 2.83236769053145
7.64367338436425 5.17133183577264 4.08808114369662
9.09350013383541 3.45309632871328 4.26260952395560
6.83785574685131 2.90309013528333 2.88218322582533
4.83947017589589 0.950251145768132 0.111167102432549
7.55664770677428 4.98253881779720 6.70274552442974
0.352685706819280 3.32372908946875 6.78491735245710
6.75644400604423 2.75391256200814 5.47879462534504
5.33071995482293 0.877612116202441 8.11339164806886
7.75113740443192 5.17233016183265 9.39090617786094
9.09453736414357 3.52354862244059 9.58332181154769
6.82910392901600 2.75600591539054 8.05259886593983
5.11494134777069 5.28943567021161 5.42309546380873
7.61122719407195 8.78830671800297 0.889074109622259
0.926290683731778 7.77145161548077 1.60204012766144
6.90429025414762 6.70322933427986 0.234784190645000
5.84412316637461 6.05757546932640 2.73600704261321
7.46849386591366 0.826133746877452 4.26932859459290
0.908663325420452 7.80091077929458 4.23367264400062
7.77222668277217 7.68970373531050 2.96282111561211
4.99712390794685 5.04522862566757 0.215503149309309
7.46843261517985 0.732388152391096 6.80527267821969
9.49480948614228 7.83161997706423 6.74303937258313
7.06012529240009 7.07291606493561 5.48639878564898
5.95121325212702 5.87878040633084 8.09067308149897
7.42017678365227 0.973654896350607 9.43544992322466
9.55542425690069 7.88004565776535 9.89763838667735
7.53087880149930 7.85061389960402 8.42206875823757
7.23020552486349 7.99452657702387 0.350984609075563
1.01561533557688 4.61118809890543 8.20584790588444
7.66760990591132 0.776733215356643 2.07284382022653
1.36854771681916 8.49089041963239 8.20631826921872
4.78287634260004 4.48700309489608 2.76836368711663
4.52985143115594 4.95191859259107 8.31102561034002
7.40950454724795 8.13753165621222 2.14655844424295
6.62926110148580 8.92343233420562 8.33346667359166
==================================================
Total energy (eV)
--------------------------------------------------
-741.266625892382
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.571849151486741 -2.36227898747557 0.316230223297779
-0.343470372386348 -5.763585535160919E-002 -3.85083445638813
2.01864538776840 0.586895090109257 -0.866653950785318
-2.02976710955723 -1.20473633061107 -0.265278530608453
0.509222095226426 6.240595603134788E-002 0.959525095451957
0.462215464699892 -9.097940697337439E-002 0.662487383653896
1.41301573500170 -0.537751115299545 0.376020775619710
-0.811576449640861 2.928806494953862E-002 2.03299285323924
3.109213146526735E-002 0.658067882749983 -1.32407036420637
1.27611366873984 8.861418919584822E-002 5.397038131495497E-002
1.44299671841626 -1.61535475923919 0.749209637450060
0.302984130523504 0.894063468505422 -0.556837558152813
0.153419542251660 0.520350069648305 0.967138480166045
0.664637429146803 -0.315678272933540 -1.16220546378025
1.96486220508951 0.977356031120319 -1.38673754616449
-0.603747398821843 -1.19838245877038 -0.471791087544347
-1.75489660813296 1.62896555546239 2.83654703249292
0.822129641009144 -0.827941962163716 1.60167353777745
0.333020720358826 0.772292648268012 0.775154781027199
1.35512644353482 0.813805731450166 -0.912776259705034
0.724220461690991 -0.277094717434830 -2.33338536571941
-0.380136656164337 0.677971957916208 1.41888855746820
0.624141139172641 -1.96524523106561 -8.220152649974975E-002
0.773743272072389 0.103607764137421 -2.08783678178107
0.621994147896276 1.88934845937607 0.270414754630264
-0.206769685600726 -0.371326239839585 1.95181803729741
-2.65106168979784 -0.585379133580131 -0.428540088038268
0.102828719919578 0.630141243154746 -1.15679412138246
0.486814013382987 0.197252883138584 0.355951458772159
0.125407111100795 1.45977592301898 -1.88058870979223
-1.12591359985296 0.714635851416974 -0.534280900158416
-0.553801069446854 -0.187543400487688 1.48181516287814
-0.197369504196722 -0.134406056105201 0.424315213293509
-1.38784444702454 1.56217302969711 -6.232325855090082E-002
-0.522860270213767 -0.306113655014313 0.223007109151384
-0.663095343864758 -0.429259698404691 -1.73373769532366
0.492599973208132 1.07199404836905 -0.196129656953585
0.984653488792037 -0.714128761608715 0.659099837572346
-0.840380240448292 -1.60564198325524 1.14134161643582
-1.41687073734392 -5.662312132159260E-002 0.384364998815544
-1.37986912535010 -0.608702087113825 0.571818544666388
0.892679654934759 0.324740732865825 0.130227898456943
-1.58147099749858 1.32813105747896 -0.686186744648624
1.39613045814660 1.35682626922006 1.95638003208289
0.620608507901572 -9.667977188416486E-002 0.818214097286098
-0.296548234035444 0.626921614273998 -0.186895527050536
-2.53347206559379 1.84550032616046 -0.115342278810558
0.480852619284052 0.418311653645016 -8.778342946148976E-002
-0.971613571489716 1.02992970991515 0.641204788682928
7.710177256655551E-002 0.832741394800011 -0.148161739673400
-0.133010377843496 0.225891660932934 0.549401404670190
-0.256303072810132 -1.01311804242230 0.547692935949322
-0.603037464416640 0.205907618187656 -0.256087549614542
0.298414462364819 0.198310508878873 0.536383591568762
-0.472090397762961 -9.873865055973222E-002 -1.20374881422476
3.451966098203454E-003 5.568543742399341E-002 -0.770124499555975
0.548605040351303 0.789295434923088 0.121675665571393
0.156005850060503 -0.616140559282023 -0.192606646799245
-0.272963681925340 -0.301310674789031 0.570249704009993
-0.973440782133799 -0.888573063356944 0.501586555524524
0.457484177303266 -0.624308875012353 0.672568851646680
1.31297476025722 -0.714216305653198 0.175494313356697
-1.15465259113208 0.364957187688834 0.829595556065348
-0.254995218751443 -0.545830396504831 5.510275813127331E-002
-0.578455616302580 0.395545590594331 -0.416837217695788
1.35937789929470 0.173225119437030 -0.488275949418473
-0.408119444504047 -0.760594957841807 0.322613193996854
-0.551956326509369 -0.931336341161711 6.348080851198445E-002
-1.01007717894191 0.369408670256898 -1.37256640169156
0.759692078813408 -0.256819102104466 7.374297928061312E-002
0.764286429496733 -0.497030139684709 -0.690399208260324
-1.06915228993584 -1.10319450890444 0.154165570850647
-0.508461517531900 -1.09632411704486 0.353569663206609
-0.819179327582363 0.364916129065163 0.375027693565384
-1.46843835232260 0.336004835739122 0.179513642164143
-1.04246110182036 -0.646048847699514 0.114083518352568
6.373143256014843E-002 1.35782968789798 0.329452328330502
-0.526377408990775 0.317129608713789 -0.581420353014751
1.73528521658544 -2.04261955971514 -1.63864685044131
0.542048601098797 2.34788747784636 0.880922168462647
0.266549939926170 -0.188804896644467 1.38816227461583
-0.222111589986273 -0.342009302543313 -0.934249782139480
0.196567796034146 -5.795659494228116E-002 -0.160406889050351
0.144436762107732 1.00206726828752 -3.09930669699650
0.509703878294011 -0.366090711842585 0.389567800495786
0.878232668975607 -1.22669411127481 0.626119519109731
0.119672087182528 -0.632246966680161 0.167436312924594
0.129017009963927 -0.966685989543297 2.03863686919851
-2.250319926972785E-002 0.622776697314854 -0.647571278444365
-0.760401172430555 9.444177099100441E-003 0.740007307632383
0.742786325863478 -1.07717484901018 -0.648778564518169
-0.461034637428872 -0.746084535008641 1.28348269954613
-0.137200294961252 8.648224290473014E-002 -0.339364907351079
2.03001791034435 -2.07635425089047 0.492811035434200
0.102390835703619 -0.944259817615663 -0.472178934384586
0.451441619043062 -0.818678223306157 -8.283594890170445E-002
-0.144207981097590 0.610279859854503 0.771129194149139
0.356791510394813 0.866178533805681 -0.243505551625841
0.809874263629979 1.16868540363398 -0.203912892947818
0.272927852433993 0.337729472545599 -4.626650641919825E-002
0.299034366252386 1.45129195149058 -0.286846296562794
-0.242997283464183 -0.274344404295517 -0.505182013585835
-0.345580907229408 0.143694800268441 -0.527480133697341
-0.341460877898489 0.517529257153289 -0.722777881256553
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.3615547616420 8.85027142303505 12.6238074410203
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.22666655622873 -3.76060763840564 -2.60846000982807
**************************************************
Configuration num. 504
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.160250145148934
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98573405077054 0.310668920234775 9.179363080118440E-002
0.824810241093089 8.95780999035601 5.064057051569020E-002
6.289448017186411E-002 6.816756030715128E-002 10.6424816115139
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.70111649156360 4.03177789169216 0.175634780074026
1.51000584345041 1.72910824294636 1.44645471501670
3.65508338490390 3.88085279028653 2.83850779657475
1.55653894114255 1.67731829185932 4.17145857027885
3.91378621561519 3.98073695832611 5.52414809246244
1.50618863103615 1.79315092628932 6.70220215367029
3.78000159466412 3.81672898165738 8.10490871605855
1.55924173647654 1.85457771149488 9.44871661564959
4.37970292954375 8.73314670392905 0.136846332406104
1.83639218486742 6.16841488656166 1.45552618892497
4.07717854517330 8.19757945638804 2.87256511384661
1.98361167878367 6.19363797818895 4.12758230205256
4.65302349170002 8.69331801271627 5.49047494778496
1.81547737048019 6.18516881210231 6.71116821109127
4.02324198227449 8.29854801920886 8.16579981394701
1.88995559843260 6.25998565324542 9.54531872101397
8.66806154381986 4.40201050626955 0.232789574693388
5.67606436581997 1.92311994926230 1.49508771947862
8.13523356294471 3.98330414202075 2.87119426375702
6.02215445097468 1.86973548728746 4.20703558091491
8.68874529696375 4.48367982371262 5.49283432918836
6.07222277619253 1.85856906476578 6.77246995884578
8.00498447252297 3.93979870397193 8.13008229882777
5.95607565995415 1.88962368491290 9.49755500548391
9.21609297631026 8.99001355102393 0.317548118460635
6.02091215467028 5.88427690587454 1.23339690192263
9.31675982387859 8.96907053892332 3.01867026253914
6.81364196166253 6.77624052733516 3.87141556622569
9.18392874005485 8.96142337534922 5.61130422634921
6.05454797820901 6.12666482034934 6.42344617666666
8.93981789790064 8.85211279959636 8.25101162598669
6.71743440009583 6.58308091128418 9.16924582607116
0.650673054575881 0.892011370784343 5.54394104237482
2.77969454499705 4.68965688410314 1.48389297132528
4.35105025163562 2.97520693802041 1.36181074101743
2.31823823556114 2.41980283200841 0.134375663602828
0.745075551892251 0.921539919972644 2.92276807278205
2.91420621956444 4.67311664116263 4.23626138940824
4.57094546623194 2.98255368126601 4.22049413398328
2.40391019202931 2.48451958663117 2.80540265371630
0.533987071297716 0.915674753441359 0.171822334284118
2.83692112346276 4.69516585401745 6.70273098597769
4.62840288150260 3.06816671910939 6.76762811355894
2.37996980925799 2.52725213090793 5.44871773199698
0.599768377369279 1.43955561978569 8.07014325896599
2.79214869667100 4.71492649619376 9.50481054851974
4.56794785744053 3.10187845460844 9.43173290625242
2.47732418298699 2.62010741173875 8.11526029822941
0.815732284160934 5.42916514285131 5.36362705601378
2.58847423276152 0.389152289330869 1.46017233450314
4.92010460680329 7.68085712554436 1.41692744341633
2.74620073436693 6.78600936937245 0.217834746173443
1.04071621170218 5.57183047684829 2.79907184448759
2.70522937361259 0.312968972710031 4.14543858526448
5.22382977723852 7.86985136055195 4.09605140761975
2.94976212053953 6.98972820055604 2.91684451850533
0.744288905509474 5.41835350964768 0.260823685233570
2.81827782898500 0.348720720537542 6.73072176090078
5.04473416777819 7.60076963785538 6.78883744644546
2.75325885331678 6.84265267514964 5.54064349208659
0.968289534665375 5.63625562077925 8.20194781555843
2.62647153574618 0.366909249789949 9.42927634823514
5.05656767018279 7.84740745314393 9.40034120054974
2.76187158591526 7.02923255447410 8.24400106476852
5.26399123508416 0.850574695308030 5.49765021047390
7.47937290398191 4.80463960519712 1.34351758907278
9.28491671080666 3.50150532915031 1.66673853754753
6.54532069115959 2.49847148772313 0.191062400293852
5.36448820512110 1.04375703235087 2.82871080654141
7.72213310581448 5.05375509308771 4.05118913618096
9.23199618847901 3.36995868056093 4.14620201373261
6.79334195936525 2.93268165451145 2.87673312680419
4.88173097218937 0.831922628795572 0.155252399514514
7.60110917631913 5.01333557107805 6.69480968234682
9.23484081681083 3.61969358686216 6.88173275487459
6.71303405933696 2.75330673850527 5.51322038832987
5.40234010869354 0.895126412087910 8.14298180789366
7.79016332761337 5.10489965603862 9.34659442382137
9.24383908205713 3.34485422107018 9.60163686694598
6.81481010037209 2.79478259963510 8.11709044469796
5.02614085639787 5.29202437405444 5.44896471164699
7.66892228476705 8.71717519354061 0.883740306985891
0.913089895763255 7.68970886226901 1.58496047256035
6.91442513534667 6.75810627031173 0.140890067439295
5.81561504154696 6.05838484439323 2.82034393126326
7.50449018891664 0.723351689936733 4.28713778255939
0.938540275973205 7.76568808814668 4.23769769313258
7.91675426091580 7.58088963541941 2.99644290218469
5.08428090168472 5.12224723459888 0.255154403941923
7.42571710372181 0.626730563454773 6.82785627287243
9.50936953115740 7.73936305487450 6.69243324630526
7.07666893428466 7.03423699335187 5.52364741888760
5.97048700070034 5.85603079471549 8.04649618905703
7.55776183927933 0.819295139511384 9.46809840834327
9.48495050530436 7.80389401400983 9.83029394514406
7.49312012799598 7.76650290917970 8.33182780966941
7.15062060272261 8.27920685746871 0.194395992081466
1.24161054847724 4.68894989043878 8.16234779968135
7.85491757319899 0.928601610690010 2.04211788062911
1.39247239405079 8.51862555349237 8.15709148204673
4.76853031324374 4.71636096490556 2.85775787554893
4.45393670136112 5.00731263396118 8.11989191609297
7.60393508670040 7.81152658299208 2.01322821328844
6.76574765687016 8.69726236679603 8.30198950397548
==================================================
Total energy (eV)
--------------------------------------------------
-741.244942707945
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.10002065245820 -2.180544137888063E-002 -1.22415152473697
0.142198759396703 0.866801849497190 2.35832114554342
-1.17359658859732 -1.81635674227198 0.839699152800065
0.860984881548030 2.11527429055252 -0.656401342059402
-0.160522991474559 1.18000859949169 -2.00384711528236
0.620292328867483 1.37668686834742 3.52329482727863
-2.03905291692523 -0.186985319142354 -0.100148012327706
-0.848684379286451 1.356797423790168E-002 -2.71139316349691
1.35283240135538 -0.914713884658592 1.48175122924761
-0.849364380058252 -0.323815183921083 1.89104819528540
-0.232738513046724 0.491182496520169 -1.89540825895809
-1.08745716270266 -0.786492203219601 0.511951383587939
0.488030659364376 1.09317981683796 0.196378589018757
0.122700473955615 0.443684356261199 -0.382708041069922
-1.05972023652965 -1.91061663237852 -1.21540061824114
-9.203071068572340E-002 1.17296764299645 1.41439093342571
1.40962036406317 0.581131104969474 -0.955456400541056
-0.572842567593953 0.484411585332168 -0.931098088077244
0.200558095835371 -1.62437098659515 -0.598160553542079
-0.139369824740092 1.43852549327487 -0.867332653090032
0.266948907319291 0.487018165549584 -1.54955875596564
-1.06548059138915 -2.289502089273729E-002 -0.239171064566246
1.62834227278890 0.492175914635321 -1.40262307130803
-0.902669605971389 -1.00503899056423 -0.249252334404714
-0.900848106643860 -2.53121556112107 -0.985696620073633
0.697817690264522 1.10938410394127 -0.196507046385198
-0.536987763280107 -1.12716413769309 0.350936740674502
-0.312603050996926 -0.831751847275537 2.15575395502382
1.37574064705412 -0.494715713915219 -0.142025961814197
-0.622746546387985 -1.31691526514581 1.02117474805877
1.94773453366148 -2.82155713437335 0.910372573945723
1.14339254774571 0.671355861058954 2.88806588897947
-4.108129325530029E-002 0.498063787158867 -0.744985722438781
1.30976715398714 -0.939432948582848 -0.263035628521107
0.515097579630381 -0.167216197855131 1.42757025519513
-0.141741988747814 0.871989668954014 -0.274762566635313
-0.707241623153501 -0.229573966578637 -1.60242989659519
0.257454413376560 -0.211849303890485 -1.15073754156845
-0.490584194885225 -4.045586492699891E-002 1.980125744983976E-002
-3.772048781695025E-002 0.367289033595201 0.374186253028635
0.570586272981363 0.832222354640556 0.545995459601516
-0.436418506229068 -0.569969108559269 1.19698379298698
9.994354458226340E-002 -1.12680040671955 1.01567868065975
-1.05354025519041 -1.10988902070312 1.038371179251431E-002
1.16678185927508 -1.07511180591099 -0.260250144808167
0.390679792480897 -0.154893658958813 1.06947639842220
0.837972338025984 -0.851458916778382 1.10301531366773
0.549752602348908 2.848916326347536E-002 -0.157262131887914
0.407451749753807 -0.372227427427439 0.422565108512880
1.22357475280648 -1.48520750422911 0.127370371307792
1.540561550757110E-002 0.156040436864620 -6.346267755729133E-002
-0.191877194491336 0.657020468267913 -1.36852895083389
0.376568409068377 0.613053550119106 1.30297365909609
1.04678925045480 -0.221353478939139 0.715710006222186
1.05102017970986 -0.691915542255085 0.336517656181811
0.201353799734692 -0.303715853959268 -0.333208004111334
-5.317115104011708E-002 -1.09014506372232 -1.04071051352705
-0.667833226253646 0.783301288484070 1.38890431802608
-0.206379417081110 0.507712040312575 -0.672626455031515
0.429997640329817 0.636196008398825 -1.14835350457633
-0.107216072626963 -1.54262391428542 -1.38567324691484
-1.08647969017044 1.03767165976858 -0.487633224998249
1.09335347513692 -1.18735285518581 0.422367415248746
1.42884774456009 0.796172793134523 -1.32599721274210
-1.48745484676400 -0.514567650063609 0.160341840951348
-0.584768646206053 0.142087214678755 1.52235319631849
-0.390014590541054 -1.14675247504850 -1.43345122049306
1.16383969907692 0.660210231027871 1.56979050996336
0.136757423024771 -0.248449674070648 0.123292691012876
-0.568944307756514 1.85296613841207 1.11023789602351
-0.723786865712250 0.254012329809882 1.82330452367678
-1.702244677345212E-002 -1.15837908147015 -0.418247832882885
-2.047021439885470E-002 1.17623240418273 -0.902326748660876
-1.45094100211001 -0.326477404981738 0.254474646302795
0.703054463984402 -1.13391593879128 -0.168965100311797
0.529507827882527 -0.774567586632739 -0.117927840102845
-0.230815306588149 1.27012276539027 -3.175544884681727E-003
0.102995692092539 -0.679171944765740 0.648673935535881
-2.14200058589301 3.38908729203414 1.18222922880500
-0.137694378692703 0.355311106957116 0.634948341861035
1.53232807776114 0.208921201406651 1.09387819812668
0.531429445598559 1.07248601727003 1.51135642597904
-3.969949368266582E-002 1.91348352450135 -0.477461390324822
-0.974697199012605 -0.512330451856425 -1.11022379125024
1.69876490684417 -6.664146243374457E-002 -0.462321796603291
-0.600272064809603 0.174515875703848 6.963945798341956E-003
5.945744033221580E-002 -9.715951932870892E-002 -0.637469526347780
-0.804483127023325 0.476947922831082 -0.612752695172232
-2.50790681124829 -1.55540240163046 -1.21222831636717
-0.780259855744140 1.72394270032971 -0.355182661117634
0.104349767666643 -0.224493012530123 0.514014468470933
1.054534521550390E-002 0.370001497256815 -2.45484853082091
-1.22676996051287 -0.820448777747774 -1.53198120167240
-1.26168675954453 1.57293260057413 0.249105972423044
1.63435946034515 -0.185330480212043 0.241554634046129
-0.250244950188240 1.12314605102390 -1.085546292547758E-003
-0.370725042174159 -0.297575496005355 -1.596529880336124E-002
-0.235112799551966 -0.442550726437115 0.164893157804520
-0.248845739160716 0.352071510355952 -0.466499698089326
-0.575995294479704 9.216289735032339E-002 -0.222528156135317
5.405630943618094E-002 6.577781737380871E-002 -0.432341034710626
0.538963555269884 0.636821190899135 0.107655394945893
0.333764003107948 0.660351097416198 8.902892376280278E-002
-1.445811514136651E-002 -4.682236082542377E-002 -0.411493093108320
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.3507500300635 9.50138885790381 7.45034163004537
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.04175151770299 -8.19386297625518 -3.07387430111490
**************************************************
Configuration num. 505
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.160250145148934
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97781293987829 0.295814360080390 9.453807412181958E-002
0.824579881215313 8.95528058079739 5.110391020388488E-002
6.293608346249990E-002 6.821265162224849E-002 10.6495213748502
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77954924491164 4.05030326622260 0.135993620866385
1.55353002439874 1.73921976215166 1.43754109302443
3.69952314232449 3.79124946608772 2.85947317627841
1.57441230715307 1.71929404524959 4.13849958906459
3.92835913710218 3.97014263547254 5.46404311131419
1.57230637695977 1.78474985978852 6.79914815412093
3.68626479878191 3.83496102444595 8.16730004965697
1.50175357134622 1.88453468932486 9.38162040370250
4.46186619270020 8.69395600494130 0.194498859141179
1.77133572488470 6.14501836947397 1.47687632056262
4.08966483952356 8.17580489797370 2.85613392499345
1.98891994237735 6.19105247646694 4.09263863376619
4.66766742077743 8.76319935968186 5.49983532317526
1.87098736875514 6.05164174255167 6.64109751737120
3.99965071631071 8.22002527464790 8.12234440136772
1.88481481526309 6.27215039389620 9.57182431008932
8.64869964823873 4.40324029796031 0.263223482433315
5.65838578393734 1.94380198036180 1.52203817390264
8.10850304537033 3.91820567722027 2.91970728632417
6.01698570747629 1.85749031802666 4.16123932257779
8.73623229681194 4.51918723778261 5.44335750475478
5.94697471036228 1.87158475633343 6.80951838819361
8.09701224260122 3.89325884370572 8.11195847940359
5.93071832770386 1.88407702119371 9.53857811521057
9.25416050437360 8.90314931145593 0.305001486714490
5.94369488688818 5.97942614895918 1.19075150069660
9.16002663811231 8.99875588429363 2.98763825553145
6.84845767451989 6.74505849264937 3.92132808834363
9.28746058111546 8.89811149665655 5.63994121882498
6.10122025333491 6.06475139480683 6.44673560580936
8.92109350198488 8.73909621388344 8.29631589725729
6.67434769641094 6.55482761451775 9.15684504932542
0.650737070305158 0.891074294028158 5.54810827348120
2.84896575358274 4.60913129968098 1.49411209420687
4.34164580198659 2.90431389050131 1.47983378627512
2.33401431651954 2.44265243263852 0.116468861892046
0.693530442971664 0.945527190480658 2.77654599100835
2.96830790823058 4.61169049502679 4.24011478128497
4.42131289873283 2.84233589152870 4.25651817254936
2.37761767126256 2.56763080411563 2.83642439677379
0.551084757416082 0.904828736438784 0.163192967885587
2.85223195100776 4.64283953620280 6.79455855703548
4.55581946569431 3.03097473825327 6.88315754358831
2.29860192232428 2.47985463051418 5.46868685146304
0.605809921797552 1.39100903527051 8.08294795362142
2.79168185253589 4.70888905681084 9.60482866186177
4.62388900206485 3.02334167302369 9.46692526764916
2.49852676372177 2.55645202133891 8.10456959553254
0.810956915727295 5.41414041297516 5.38338701031764
2.71024498022723 0.304912239293150 1.52036552441385
4.96234649068363 7.58815507128909 1.36167561528561
2.74999540357926 6.78117607614697 0.204902235580484
1.02026839551803 5.64890248200184 2.89928060920666
2.70244608264982 0.280565220959291 4.16379028559065
5.19687595247140 7.80487887543385 4.12380284415491
2.91563789640125 6.97627539441332 2.78939113786531
0.736446077980355 5.34725716714391 0.245313839634484
2.74565993718299 0.408804385678020 6.81424075383114
5.09556279373282 7.64717820601807 6.79523595167390
2.85826574026910 6.77407465767173 5.40822190749626
0.996595431771585 5.50872642249222 8.20226917570625
2.64122934958203 0.464044473714489 9.36053787618307
5.05228042028187 7.76000255610270 9.44155849057765
2.82821388039351 7.03597857979059 8.18926806199340
5.05851077243418 0.872003667026358 5.56116648460352
7.52904218217427 4.88739142751659 1.49794171737207
9.17679460141119 3.39880155588434 1.61313716373424
6.58403673141117 2.47557072094769 0.310164927313879
5.40724190354803 0.943968924418053 2.81706968276049
7.66784489705287 5.10538917414430 4.17237341952171
9.17500346862390 3.34930751330484 4.22232145197792
6.75657781015113 2.83685695823158 2.80160037650873
4.85852787098412 0.899040564144071 0.143379917464067
7.52717464935267 4.87168646364352 6.72693758628498
9.21906394485488 3.49887322065958 6.89788399266654
6.68374016285290 2.64678741422097 5.56304573623840
5.35639921328479 0.977011833086925 8.14168156728251
7.80941905453504 5.07018331668184 9.44431597363698
9.20589485278648 3.49176177003267 9.66854821055185
6.81003817381393 2.84794594027640 8.28898301151696
5.08766740845672 5.23646782798201 5.46702771083865
7.72608229837971 8.59750557127574 0.944891922647553
0.914189009989079 7.75570307381679 1.53861484080469
6.92911850279530 6.83835742646506 10.6858664700892
5.90813615059846 6.12222850715725 2.80989861812973
7.43902219270098 0.700324057658159 4.33348090194686
0.943188764859727 7.82607084786709 4.15056528170023
7.93991310020481 7.59719703764721 2.99800515488303
5.02678162743176 5.04944357650852 0.253454326864646
7.43087578564772 0.629194200505030 6.80987125406248
9.53037105824248 7.57192210597708 6.76582616657508
7.11520477071954 6.94949138781358 5.47178499672142
5.90095077707964 5.78104311506813 8.08187802495446
7.57703041896741 0.767819261869768 9.51721147730012
9.63808289861343 7.76474550828523 9.84050709795978
7.45491406279655 7.78360214191728 8.26544821872833
7.36263581116050 7.96160040489529 0.237788880330791
1.49393072779407 4.59667668945120 8.27245253764504
7.80687425695803 0.985803678953561 1.93889479419647
1.33892817868423 8.50462568254686 8.11609643118652
4.68818705050147 4.81878381667766 2.85699380698907
4.28337535002736 5.05875407205729 8.26892956407049
7.65884438405574 7.85200005169273 2.03118903319474
6.68756816416031 8.44805998442640 8.05421906528915
==================================================
Total energy (eV)
--------------------------------------------------
-741.703124940479
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.29370883117463 -2.81634385234663 1.16780391999842
-0.772897120543215 8.644172160861141E-003 0.880049507484854
-1.05046928549599 3.737307226310693E-002 -0.208571561199309
-0.641521214007257 -0.631584754833671 -7.482982191244744E-002
0.539457549120785 0.199769158665660 1.60274048409415
-1.04462105587342 -0.109345551473343 0.256288256030965
0.740247066837886 -1.60457196483083 -5.856235464686260E-002
5.406053345731953E-002 -0.611151197522040 1.43572041245921
-0.280327066261514 0.549863257314988 -2.48534741904485
1.23318427853248 0.119425481546874 0.649231341940574
-0.336066943525869 -0.263900419909993 -0.410293964282514
0.721728741247188 0.631009201601510 0.270495322774304
-1.40537399028064 -0.644980952877607 3.049366106793422E-002
8.368898813267066E-002 2.40093333523113 0.842768746712205
-9.117873377976263E-002 0.832375900193944 1.11904107763137
0.847279451147506 0.313441292141760 1.648709720927177E-002
-0.966392100021448 0.435606572408226 0.299755430555668
0.304534828447046 -1.22066166453359 -0.196954459900468
-0.718987906567925 7.338766649218947E-002 -1.38386069504936
0.106852367512217 -0.135616540628661 1.05462342770119
-2.41920814523589 -1.97680857274103 1.74649805924016
-0.105058349665410 -0.414882721423028 0.865417317034846
-0.579312346113152 0.547018853315750 1.34313382380086
0.634252116584006 -0.682251700789046 -2.412903681000119E-003
-0.956846625421057 0.307934412251625 -0.446927190128871
0.394471119563016 0.308263110789125 0.958917121576012
0.472812033411534 -0.645907102418117 0.519943017454563
3.240945659309335E-002 5.692944925691962E-002 -1.01200615659981
-0.502150920198792 0.709675744435103 0.487678013185919
-0.440082904507562 -1.26066859978360 0.969528754291001
0.653109665051162 0.362046820589637 -0.882420879112153
1.06437950428916 -0.244733513350710 0.762434694880800
0.343845647026353 0.290266322670002 -0.585585424067080
-0.655340959116501 0.927324611781650 -2.513398501508527E-002
9.653694205764307E-002 0.849895294062503 2.338740027130260E-002
-0.627882654436096 -2.055635292280146E-002 -0.205698206149297
1.11599436025648 0.925557120276610 1.49951583409287
-1.48543028127608 1.04759834449687 -0.975350569652892
1.81674459611860 0.406431675995046 -0.928796270581330
-0.946075705389878 -1.23517900692763 -0.136280868338785
0.939382195890983 0.832236186909730 7.077100096951504E-002
-0.770967749084934 1.954044017672083E-002 -1.28375292649991
0.284119127188153 0.503836515151629 -1.45531383573684
0.509182372566792 0.571970714188920 -0.166351843897596
9.463003353986622E-002 -8.045477461003632E-002 0.601266432892858
-0.323335382068931 -0.494561520877614 -0.434105224807855
-1.70977658924557 1.93470565542315 0.915275877533205
0.117245806229552 1.85207724717675 0.595729567014711
2.16100197946808 0.344673388000490 -0.199983637678037
-6.000568511618166E-002 0.758108506679986 -0.217724796793994
0.484687937718185 -0.568656674748758 0.590978265777847
-0.872974891512465 -0.129676193486141 -0.266284268244956
-0.520777477928029 -1.31297616270424 -1.25546694323220
0.231262572712487 0.563733315536962 -0.207525214688444
0.805058559019225 4.682395613271780E-003 0.419193279733454
0.774180861353397 -0.363330556065771 0.912687402074241
1.35000457132023 1.15503988552573 0.477822051644366
0.883278723611817 -1.31775565550530 -0.253415815100793
-0.635761017846241 8.267705110700661E-002 -0.538662747508211
-1.50432902327218 -0.131506413011134 1.30710211929352
1.80057877415275 -2.01471426186836 -0.723525512337642
0.843862723013904 -1.84386842295143 1.12404264265157
0.191243888990209 -2.428003141168668E-002 -0.637391049719284
-0.554030698207230 -1.13198579577102 -0.455519083518019
1.59582266740859 0.869559177589260 -0.480734991698179
-0.847196833356452 0.317214658728382 -0.479402870670594
0.381686606950528 -0.519377246938276 0.170174105281986
0.723488308215716 0.218023093473143 -0.986353151006231
-0.380065591180495 0.368182564671600 5.287066622378195E-002
0.746706163858100 -1.40276540522183 -1.54314181267610
-0.857784101318877 0.468956148274191 -2.945071198831112E-002
0.357644819842621 0.365304100401942 1.81594664678146
0.559514077909975 -0.262050094010112 -0.123040063546119
0.171462148272294 0.749818428673749 -0.755530065199631
0.938029391393445 0.688767360197351 -1.44477989822848
-0.479210533882785 0.386759587381908 -1.52825628651510
2.931825018813331E-002 0.203135906946329 0.454138491869991
-1.77981103185324 1.15001823642828 -1.32826804969576
1.17246774302725 -1.88571579744389 -1.57872914502736
0.379265023881267 -0.173908022795336 -1.09777741601901
0.544786362265803 -0.326022808783959 0.815364381528766
-0.429818200596304 0.531365488269102 -1.38030229927120
0.677657728189554 -0.125640388882787 0.612546706560927
-0.662882245895276 -1.24611199896143 1.40803506844036
0.368179389055406 -1.07734920979190 -1.50454682764097
5.519213067632303E-002 -4.380006931629465E-002 -0.587836853253895
0.635018971402197 -0.845348193387334 1.22029147500263
-0.958963788533100 -0.365635719032602 1.50305340700054
1.78709792102702 1.43058780688663 0.160546828220672
0.272038062813434 -0.519630715034302 0.724602479159014
0.133351519278211 1.37976746023477 -1.42911379042328
-0.274480263055920 1.07721648548653 1.71569722044063
-0.718929908726999 -0.327231541706800 -2.35951185105077
-0.932147881261900 0.229372796274287 5.538224883956958E-002
-0.676407520370120 -0.307568171798218 -0.666029285677341
-0.667509257409857 -1.57760232809902 0.719616565436201
-0.367492825291508 0.693403577018288 0.959286874884081
-1.59592357466358 1.20386295649642 4.410834099608901E-002
-0.213065271156111 8.579913018401300E-002 0.391998652132585
0.196941664594767 0.158437368901715 -0.246619341680247
0.314988477324383 -0.661548500147378 -5.384021791910885E-002
1.27895282339935 0.644763240367237 -3.329737140640791E-002
-0.308227531780666 0.434074150200753 -1.01828791608457
0.360492747384604 0.965876945474940 0.127132809855846
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.17538463221166 10.0922773081606 0.520750084638761
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.1241127896219 4.10960231842436 1.26868177226470
**************************************************
Configuration num. 506
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.160250145148934
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96860374214331 0.286971488001340 0.101995853097140
0.825263883032880 8.96375067366229 3.312591858061234E-002
6.301241799331214E-002 6.829538604852176E-002 10.6624380702149
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76331537419942 3.93577418353759 0.186310316306092
1.49888986305627 1.73594041046849 1.50830975816871
3.59930771091793 3.73603667433177 2.85268690650931
1.54265253377710 1.67695369715906 4.15931524200632
3.96511276906722 3.91507067816289 5.51270807657474
1.51648522873483 1.75724708905234 6.78222132620092
3.76099660293178 3.77507052417768 8.19422060440765
1.54877324376904 1.90738757843391 9.45946621052175
4.49307100278376 8.67975223147618 0.143026573387672
1.80793870453882 6.16486195679968 1.51994402800328
4.09556008039519 8.23311272041074 2.84718727440653
2.01955930330472 6.17874463922414 4.08420802148938
4.58881855421112 8.64778314654635 5.48530626534263
1.93512675357785 6.12781294280453 6.70480390135699
3.96051324410005 8.22834145018589 8.13162584454911
1.93929113306053 6.29795523539047 9.56484445579714
8.53806620027942 4.48329109884245 0.217250628992782
5.69277490953221 1.89837947837198 1.56082124400186
8.09297834465464 3.94077863500031 2.91387257175318
6.03181801570743 1.77126738190748 4.17570234453624
8.67211939543506 4.50736403958383 5.55065041829256
5.95274902453035 1.86421408823256 6.77078795548049
8.11926803121689 3.93733169000870 8.23293241770820
6.01548400679944 1.83126823769249 9.60280210886712
9.23492249280287 8.98881683323481 0.274186403480957
5.89660650062927 6.04072477165542 1.18261109297324
9.18957372825191 9.00299821235519 3.05283108565782
6.87729103657957 6.69525752863895 3.90466067412593
9.22979512535220 8.95905478949346 5.65438658689413
6.11315319550245 5.96761523233413 6.47505014251495
8.93720024418841 8.63367957236769 8.27433173845223
6.69901433598374 6.58847235458039 9.12477757793139
0.679479173240347 0.921754046322706 5.52389610790379
2.81200019958163 4.57524305112849 1.47668226035312
4.34966654274499 2.86550094651249 1.47664332482859
2.34029181401876 2.41581563501236 0.148387930876365
0.683940887788608 0.997439948853370 2.84771873851928
2.85143333988539 4.60060403260494 4.05345747206651
4.45548727489900 2.82850449901315 4.22725556135239
2.30951738868718 2.51936217164902 2.81260634862328
0.670439294031838 0.936647917523037 0.173005404692232
2.89101604120527 4.57644732219665 6.70742702674707
4.62652429111738 3.01656150408717 6.82370430098900
2.34400729846553 2.44784352470628 5.47795836199612
0.592040622800375 1.31849346989574 8.15922473429486
2.77954016442932 4.67735491905196 9.58555957360619
4.60619761948084 3.07740571088132 9.60641614484411
2.43538108366734 2.66009169611291 8.20366669777012
0.963107217803028 5.42610547472310 5.42318468781459
2.85796015293594 0.328531924018422 1.55075525504992
4.99659123608394 7.58122440715209 1.33502029107810
2.64802817419330 6.85095089199264 0.235094244820131
0.990323033312678 5.64335424742693 2.83063908702592
2.66404586306845 0.247442726624168 4.13563382579853
5.19744569034023 7.76942512823389 4.08662446907383
2.93463103327459 7.04356609379470 2.79829762060736
0.792523830183407 5.39195465021202 0.286287487047195
2.68322468795430 0.306377866314398 6.87840040300123
5.09572770105225 7.65565622688513 6.77143582307556
2.85321195134965 6.75263236032127 5.44494931972548
1.03659049928914 5.41196099802131 8.17569159169048
2.77021292938987 0.322847204946947 9.53275571726521
5.02900381273273 7.64708481861190 9.37973096592446
2.80373712784176 6.93555196323059 8.15350083817735
5.08201505419289 0.850727111401585 5.46810974929840
7.50529097069500 4.85281416663879 1.46607117665042
9.07483943825967 3.32525709666803 1.62791713867643
6.62034481702029 2.50226259190963 0.307799695480363
5.38837202140481 0.912820192489090 2.86381941941122
7.65709825168284 5.08461678960158 4.10773732076905
9.05663470018844 3.38365592699940 4.25349877110521
6.84539081607032 2.75434922995882 2.98274578086095
4.90669852751254 0.857671103847892 9.893906304323445E-002
7.49457793452180 4.85971687546683 6.74752577119848
9.22274579294965 3.52944813385861 6.85469286121215
6.63419899140821 2.56943641561088 5.48702302411556
5.26763497368406 1.03904100981965 8.16480715171018
7.76307865963132 5.18689390807166 9.38685671491184
9.19241257617894 3.47691801304423 9.59376705627620
6.84451955620868 2.82250569476600 8.25381745596437
5.07536808049006 5.17686200915364 5.55287275661652
7.68070085623719 8.67432350041114 0.913102906063036
0.909241552578215 7.86757415655069 1.55038083133507
6.91446709733708 6.82996727972094 10.7231167873611
6.00710580855326 6.13559495965750 2.71083893052110
7.38354914445168 0.681032869029959 4.34055990490734
1.00270166638804 7.79932578939466 4.21734974701059
7.87226897584879 7.67877550808702 3.16176403178090
4.99938199309555 5.09458713086289 0.226291547222751
7.39551331300949 0.546052827682480 6.89345656781643
9.56050702087902 7.64118140339528 6.74346566549650
7.09427398908985 6.96381132943968 5.54537409014995
5.83004950293490 5.74432872351049 8.02520842613617
7.45136795455680 0.770482687731576 9.55052259459000
9.59414242187275 7.77944233863656 9.86657712972169
7.38714018344753 7.75151985604329 8.33288648697021
7.24624707711071 8.04411562467381 0.291842717885126
1.27871394266293 4.47357480092494 8.23876352706639
7.64129251917772 1.06397652070252 2.06231059362768
1.35451376823909 8.40814574786059 8.15345474769297
4.88685424530535 4.46285575937577 2.91945812274291
4.55213564339342 4.91406778117377 8.43208450094559
7.50230094834010 7.85499775561032 2.14349393605836
6.53291999275354 8.98641480253560 8.18645916532126
==================================================
Total energy (eV)
--------------------------------------------------
-741.572511859365
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.491670247724695 0.418429743926210 -0.257901878252909
0.126096843404145 0.880610070198273 -0.707511746913422
1.94808842978936 0.577067802838149 -0.552759779453402
0.430538707276014 1.16640475592221 0.303695133333290
-0.846990592198645 0.584220663499254 -1.78969987790846
-0.389190304780393 0.900980087559313 2.21252691666863
-0.435890726061396 1.04508640851448 0.364784886442177
-0.651793784995282 -1.12980315737806 1.409712778950081E-002
1.18062895838844 -0.872963229648181 -0.156931923634552
0.483107114903344 0.123396630791415 -0.943280115083349
0.831655104003435 -0.968750090338605 -0.784409627225382
-0.668645524341058 -0.375125291183045 0.441761828140533
1.24397992575633 0.619063289579943 -0.495247029107625
-0.314284220223360 -0.419439949749914 -0.183006651499838
1.52094224630875 -1.79923890277160 1.51277560434648
-0.518054183361257 -2.01887054874233 1.15029099541131
2.20507305383134 0.192404710041424 1.05252754029502
0.621889152699870 -0.445087697610134 -0.475163024708323
-0.730791075572955 -1.12850510220369 -1.13079473334669
-1.54897841183545 0.583949002173365 0.210661875597430
0.835733137039763 0.461606693839674 -1.56902500720937
-6.812331049689396E-002 -0.392613881107821 0.356671582674877
-0.817470935285452 -0.894549718192347 -1.65652493111130
-0.273788041335043 0.974102820759379 0.310463162888551
-1.31919319678400 -1.12692889506076 0.742041907321592
-0.812526859703662 -0.788077680593261 -2.34295221298548
-0.607996906619163 -0.581051142832494 -1.49847274233750
-1.15482887905270 -0.800680383598878 2.83210546306140
-3.198592130819731E-002 -0.945117866965904 -0.203541891097304
0.133217697348935 1.05283653097730 -0.451678844143537
-1.58955058792043 -0.487628877711563 0.439776049838758
-2.76428495333930 -1.34730499939595 1.08464230103555
-1.37753090294394 -0.634139142775843 -1.059554371730497E-002
0.271463367260238 0.814013490783046 0.616235671922267
0.261423922265541 -0.124515098627203 0.199990295909460
-0.330826029098934 0.735637554627157 0.384572340468517
-0.244040728842780 -1.00163974599441 0.714487792656676
0.556204495303351 0.937861842196509 2.47124005713283
-0.110147061947392 0.705213671666020 0.276079869567888
2.357956084129158E-002 -0.448531947285808 0.801831439522544
-1.53999920748333 -0.705138638824049 -0.404114520362311
3.749446743567799E-002 0.494410217266777 0.893755001493420
-0.256504132373825 -0.698348309931318 1.04019019377327
-6.769795343989211E-002 -0.134028370488850 -8.802990240311527E-002
1.92684288684634 1.10426493099429 -0.287156224004066
0.496521143093506 0.230010597220929 0.575666655257885
0.145127491212603 -1.31292391540418 -0.998429897496440
0.441172519696335 -0.670571670474037 -1.06379070274813
-2.04146080033973 -1.90318863172060 -0.596753118397556
-1.82805688227397 1.59731293184996 -0.301909741780533
-0.255030573016031 -0.114537586030197 0.375846002686494
1.14221936624997 0.163788458943808 -0.774443924712136
-3.640712116445179E-002 2.808809697362787E-003 0.895687710505842
0.417451662735486 0.720120244448509 0.978036054056926
1.572001421669027E-002 4.430802774429798E-002 0.561985138821546
-0.246004420815135 -1.51098548422265 0.517097234937356
-1.13540584779530 -0.860281548761792 -0.862971114528448
-7.770422344286594E-002 1.03251655359666 -1.04057204786592
-1.38969731180522 0.117492905820350 0.164426364400987
0.521375903339817 1.01398543639430 0.328207028724943
-7.555839489095849E-002 1.60569918169582 -0.817537467724655
-2.55296997194858 1.21506913267023 -2.42999278226340
0.621453068999546 0.279627026324055 5.261193873833019E-002
0.287097654578495 0.318085108109319 -0.307868946482391
-0.660198596973012 -1.02071615909838 1.25909546849777
-1.22858366644907 0.451159648520185 -0.103256557062098
1.45717795719405 -0.222978477959859 -0.919584206846893
0.150709166559030 -4.234377053418488E-003 0.517692354128905
-0.580999918310646 0.262472222421787 -1.23948015085973
0.144418615850577 0.881155070204064 0.651586140028216
1.23387469562008 -0.499493788992561 0.790879312982836
-0.715084125631657 1.04400066449146 -1.14462856509308
0.567121368132261 7.683664279384267E-002 -8.814231070575064E-003
0.685598370607873 0.175950479461298 -0.481867634943097
0.487507545701389 -0.698012458086388 1.19424052360634
1.28220777891390 1.74072324523686 0.984941137538950
1.00448770442667 -1.71613976079017 6.466861643818111E-002
9.762104021817754E-002 -1.19196905958672 -0.107122246505285
-0.719766522543684 0.801875221209224 0.737328834462161
-9.351181442596755E-002 -6.649593317264713E-002 -0.286311902397972
0.287830909459082 -0.309219239575481 -0.822874254567934
0.483580370692642 0.349347756236332 1.15098042936576
0.133872005934314 6.989558240671109E-003 0.935811196327220
-2.540768443352847E-002 -0.703722740267323 -0.369143431377854
-0.125905487087684 -0.906534870322372 2.02568366741037
2.47643163408263 -1.11645873284021 1.07929687298195
-0.850605889331445 1.01277691215445 5.873397879832099E-002
0.196802342098760 0.787160690530818 -2.97991960262747
0.297580560411982 5.176428679169756E-002 0.700682500057474
-2.327539854980654E-002 1.15770377885244 -0.528227066358454
-0.217927007958356 0.652627302379256 -0.462290961483448
-0.542755503858631 -0.406376527857834 -0.943574999383874
1.43148640987852 1.27267069068910 1.49530851223532
1.11371791450938 -0.413333819922756 -1.15386664056313
-0.429061992071770 -0.176691068836890 -0.696148609381175
2.23146570979127 1.75923023098051 -0.918160036845397
-0.342946319266866 -0.113043091776358 -0.127663643205682
0.628917290087705 -0.339011775237115 0.186864632596942
1.05530002131664 -1.00965532941187 0.660294317630637
0.613229000040902 0.713095302076300 -0.154540781072802
-0.662763943639446 0.461594361580975 -0.529959578015673
-0.537476808483698 -0.267700869032185 -0.737225365667573
1.04214524939241 0.766579950611460 0.456460196158743
-0.474860365059473 0.681789031081070 0.121113505694624
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.7622872005597 10.6341523408172 6.52310596497295
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.70092869671310 -1.42235217175687 -17.9072091114747
**************************************************
Configuration num. 507
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.160250145148934
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96013928461572 0.292008822721642 0.101265144967495
0.826839670216209 8.98294515303011 -2.777010479985909E-003
6.309264788184603E-002 6.838234241973595E-002 10.6760139056631
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.69344065734328 3.89574701637572 0.239854863890556
1.48864009383459 1.72701281694535 1.50884389494554
3.61133115237412 3.84079187310508 2.85176177407610
1.55951354281393 1.73002811298617 4.24521383887199
3.84910591874806 3.84842290968591 5.49790970351296
1.53854794347851 1.82005349547019 6.84883166318977
3.78666027335660 3.83627664237208 8.20623418372536
1.53304789083297 1.82081957249204 9.52451872482804
4.58234767068529 8.81694015328606 10.7102243596189
1.79741088190341 6.18412162274549 1.50473799604056
4.13598992798376 8.22515035898870 2.77312651769423
1.99801646704054 6.24075710455236 4.09394405673406
4.54530106389582 8.70134822606174 5.45474867822000
1.88531927580414 6.13510317823707 6.64628234574290
3.99014403142075 8.14404572407295 8.20012788696759
1.93537157248235 6.22019751720064 9.54061184916976
8.52402228455233 4.51474415847021 0.176149008982023
5.71101387519556 1.93183151593305 1.57303283425148
8.12000596425944 3.93734063922775 2.81724207173245
5.94932490472953 1.77719130847827 4.19879043022583
8.66182098835288 4.50519200291439 5.49621688113263
5.97745555122597 1.85816225001912 6.77520521129669
8.07513954227844 3.89584886935742 8.16392559638561
6.11041595637605 1.84328492542648 9.60699828232615
9.18695894992094 8.99285883544737 0.348554804268771
5.84629969930072 6.05773828776019 1.14738316429215
9.19720855506024 8.99116488736154 3.06766555327577
6.85869994703237 6.74957745466112 3.91454463664005
9.12306084154336 8.95945550250213 5.64150680500014
6.03434400504677 6.02754706377353 6.44313291975154
8.85510352951204 8.62132475234347 8.25156363093883
6.71202939578635 6.63551899312409 9.15254675305920
0.581849662326180 0.986801477671492 5.55752929314075
2.76808233969538 4.67766039796678 1.39202792088712
4.38507335362372 2.89238999150532 1.48421577206527
2.33510947610896 2.48089322232483 0.108110900369885
0.673112492710045 0.991358610136142 2.95969092422263
2.84023398945713 4.65434122240523 4.13567407153907
4.41841641105064 2.91437181890198 4.17844863993149
2.36875191718139 2.49290481237964 2.80217417644100
0.650904890223317 0.912721901016977 0.190402530601325
2.84626578541689 4.59906682402110 6.76866248216861
4.56566619683127 2.92639155840493 6.84056137736795
2.43435458490731 2.43186858605164 5.42998940480656
0.788719288648861 1.39683421797499 8.23524691148353
2.85057065087511 4.73834141577110 9.59973725642961
4.57805336647041 3.02713013419677 9.59749287003300
2.48892111399184 2.71287852169561 8.14534153967836
0.905578546167312 5.31536099983331 5.35907166944458
2.80007065663358 0.474193774167146 1.52169462749852
4.95085551657050 7.64470192535857 1.34180140441862
2.69044816973698 6.93149355392078 0.177506010649222
0.951895309879618 5.67668239554913 2.86406243117261
2.68854606755623 0.307503076368587 4.17553699917533
5.16018506384072 7.75552568396698 4.10953615651682
2.99750960865718 6.90397188843404 2.85654021450549
0.709373377935200 5.39575382971384 0.162108379267296
2.63265119110179 0.328133700960573 6.87919555671177
5.00548604103007 7.64544036797010 6.73131646814653
2.88138238303227 6.80773678514180 5.47706486022005
1.03084055613889 5.51635953636753 8.15418851032351
2.66187961018377 0.290423488661096 9.47487593088690
5.11848797927227 7.71010598132845 9.42531924011599
2.76669999399542 7.03190885127890 8.13511593465532
4.97398735962415 0.844333122068574 5.44716973605676
7.41038381306752 4.85828955999808 1.36473767051579
9.14922056727530 3.29391663449937 1.53971755898033
6.66157034580945 2.53773449952609 0.339771175070634
5.36018744388412 0.879428939254542 2.82755012330764
7.69952294928358 5.13520968597726 4.03924510613001
9.15889296358696 3.41456999038726 4.29649308120208
6.71171858403136 2.87931361716679 2.89248160311970
5.03536332798647 0.844730178261736 0.134304232053868
7.51771055170619 4.86904090525217 6.71364686940145
0.379671562447233 3.28883710318142 6.83556293745601
6.70663883677434 2.72607828884050 5.44259163814713
5.31944497050131 0.904515537476394 8.21059883556368
7.71536479722740 5.11062717202615 9.33445072294065
9.12841464519417 3.43893118147994 9.64697500498173
6.78011331377102 2.77341037804349 8.20375456839833
5.02824842065061 5.17297714293974 5.50067466219742
7.69097373775663 8.66974752718392 0.965309381771957
0.998292629444761 7.90913861383187 1.60917781751697
6.94016459219987 6.76674738102025 10.7201504773454
5.98115119403821 5.97683060919696 2.70862460846891
7.42587069133556 0.610632272242263 4.39255840536015
0.867797909106006 7.74739237751014 4.22086927009781
7.83139703130783 7.80257320442274 3.02918974183568
4.86762065215945 5.16981455004962 0.282444010167395
7.37464147145608 0.697551734102527 6.92634962239499
9.50650183867917 7.74015229975447 6.70431889573542
7.02992727758948 6.93070157707294 5.56053874639518
5.93955740781969 5.94026327834621 8.02242475369597
7.54032415662517 0.767716991128951 9.54387011432085
9.54730320170201 7.81409031176195 9.84881948643202
7.46804135217481 7.78972057550635 8.18842147226377
7.35861246598725 7.97012638167570 0.339252130541103
1.26414171388077 4.62232902523714 8.25456819934155
7.81871377449275 0.969181005701014 2.11258950184957
1.27634011281164 8.64777632950843 8.20366532619744
4.69435883030871 4.75238918466537 2.79055120061937
4.54881112285151 5.00825105770689 8.18227625705718
7.57345559553416 8.02968632501146 1.97892188648935
6.63737495211736 8.99442695689920 8.28166946626626
==================================================
Total energy (eV)
--------------------------------------------------
-741.529245196962
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.730432853930678 0.311996384782618 -2.53277819340116
0.805165701430831 0.815316277200847 0.859443488771762
-0.260010265920320 -0.524786908405919 0.132070722652644
-0.960416486052237 -0.293108606193441 -2.27611352618098
-0.290302548282137 1.81102569506224 -0.179527385577832
1.16338025378414 0.437981822921796 0.515214584159471
-0.868966637886930 -0.599067342856805 0.199887395480723
1.69372937291410 2.08473963750448 0.399415429423438
0.251716784862162 0.341136544306047 1.71176525129865
0.900610863364923 0.460050829478619 -0.853531457868055
-1.05469190877693 0.243664451971004 0.616344164989409
-0.480696339632179 -1.03569385131928 0.833170360692664
-0.675829260037666 5.917981548287719E-002 0.881057461646032
0.290814964091736 -0.336114110823978 0.256492628479240
3.743798821686806E-002 1.47605676871966 -2.89801403246537
-5.109746777973873E-002 1.33288262267613 1.85356288110729
0.688871585410515 -1.45450201272961 -0.584107304275969
0.602308097074896 0.123630684952155 -0.365341334610495
-1.16413303475080 -0.256192080220926 0.264703465665532
-0.283731673980197 1.37344920648244 -7.722630803546110E-002
-0.310621947146171 -0.515705224108889 -0.365678832720571
-7.386792762137966E-002 0.554203094853780 -3.874423855643098E-002
0.317980511668473 -0.303906707988032 -0.586090839621601
-1.19674091912729 0.501657861707438 0.398974589227439
1.71070219229117 -0.962095171075458 -1.87441161055852
-0.499511814274553 -1.02504416309634 0.203095686469208
0.342412383334464 -0.655765844608598 -0.442830973089891
-0.838398690623750 -0.845886226758024 -1.23028744593927
2.11679665628218 0.979108206287908 0.607878658404159
-1.32931158138394 -0.849163270910401 -0.304087533449757
2.53628567215828 1.11654370438471 0.901225109751265
0.866726244213364 0.596645182948799 -0.606208582276936
0.307938229475576 -0.203647899684394 0.495376192190355
-0.628545493091010 -0.597408218751724 2.30288345966371
-0.852551897711448 0.852470023907624 0.228905168759387
-0.470078809775656 -0.210768966599836 1.02483414977637
0.275445614803241 -0.287130993592138 -0.441761346246646
0.458787116177542 -0.184544577711761 0.880239065569942
1.32500535710802 -0.235286679832069 -6.053382326615846E-002
-0.613634598764771 0.749042613965041 0.820218028317044
-1.08927632313508 -0.523592955326675 0.109411896085475
0.117500751893827 0.750066785261758 -0.604950597613184
0.473840571530702 0.166674532390622 -8.446264906433969E-002
-0.374848476516276 0.837121795780270 2.48853197647226
-2.86101076732672 -1.78059077585518 -2.35322934049934
3.699759468377666E-002 -0.148582466438170 -0.553058842497804
0.442862559670196 0.315560924052060 -0.409837359618099
0.340184328967672 -0.672648709951811 0.994264154320251
0.630164022369737 2.10777938515030 1.21850139319829
0.188226309175125 -1.88210583915957 -0.275193599919612
0.558828825579443 5.475939917656125E-002 -0.410282810723421
-1.03710922550067 -1.36628825502017 -0.336478985956690
0.607012364331117 -5.914808300316096E-002 -1.21401043728768
0.377652657979933 -0.698538927011041 -0.336075603005522
0.665990499096716 -0.174141179510650 -0.765345665722803
0.448881806094644 1.33170149609341 -0.860528285994668
0.985124292003318 0.507141156925157 0.686316030933909
1.23159431452440 -0.429405967551407 -0.232079924202517
-0.576681970666673 9.836514048294397E-002 0.533986280580376
-1.64361897438454 0.153605889868245 -0.473413294445071
-0.684339236420088 3.04273594075524 -0.576621931163553
0.480352974812382 0.410621610353015 0.301599928447239
-1.842945713319042E-002 0.342257273383748 -0.122748989705205
-0.226879993379487 -1.17881294809173 0.378645571167803
2.19307356720825 0.893931019350731 0.949920263145303
1.40607006902071 -1.13452562482782 0.376305028305488
-0.709986583672351 1.36120754162961 1.03419195539911
6.447809576690126E-002 -0.767017615197829 -0.543924965618598
0.245720182167394 1.22760116248386 -0.146567812074277
0.497499799260068 -0.145865395539878 0.628872607249394
-0.331001341167549 -0.635698088801151 -1.34813795281061
0.395073380473152 -0.918321244474767 -5.361787036405873E-002
-1.15989982033774 -0.331684772789310 -0.490625062632871
0.154258517479465 -0.410117245529589 7.222827021437447E-003
-1.30162868451002 -0.323707788183573 -9.362191766917757E-002
-1.66948722454888 -2.09969863980760 1.07454341908103
8.159534869064383E-002 1.35452668013790 0.192894085700863
-0.263602168702729 0.246023172906067 0.114423024219477
-0.556654754969149 0.756092996355949 -8.737337191333619E-002
0.742536038712444 0.857226910772985 7.556537686419008E-002
0.446818354255448 -0.585554161357373 0.557029816680865
-0.329590531379071 4.103414954369868E-003 -1.19576470653846
-0.200298510078446 -0.750115334900647 -0.329076711153723
0.194135102482295 1.14944246180046 0.573843742534595
0.670056264416432 1.96193316671593 2.27167623340132
-1.63478138466553 1.93389872445607 7.596027558528952E-002
1.46480024844452 -0.147547217800314 0.614801968374363
-1.39116649609824 -2.26641100863180 0.672130915660225
0.523997802808571 -0.726391953873488 -0.372269232084379
3.421096322467886E-002 -0.212470042547961 -1.15756427800959
0.338287092338210 -1.10657648611123 0.169626197029958
0.975059232051866 1.21362618699061 -2.19252124643738
-1.12529363745377 -1.12197031695449 -0.537675229699573
-0.936829335118890 0.677071436461433 0.704576943178049
-6.223353729067148E-002 -0.469146513398068 0.200575901971233
-1.32439339591298 -2.00794817889962 2.00167646358692
-0.719649939943632 -0.235178841606390 -0.188149354677583
0.770137951662156 -3.18013408182930 -3.587614816462320E-002
-0.450415881919812 0.494232203267727 -0.367598007786767
-0.347902559620708 -4.718358138664468E-002 -0.716156688208184
-0.132141336055583 -0.131186592428651 -0.104786474900101
9.904507346201570E-002 -0.379485998765094 6.731628343126464E-002
0.107038824960587 0.262006704761958 0.522819787982453
-0.343532250550985 -0.301759545428382 -0.632622562733921
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.3082094750817 -28.2355691482305 -6.47015544707826
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.356015570479744 12.0790896172579 -3.81742807104406
**************************************************
Configuration num. 508
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161722798107523
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95132693976357 0.298965213546572 0.106147827266871
0.828244371533287 9.00059360098233 -4.408917836014806E-002
6.313243397298694E-002 6.842546418113103E-002 10.6827461775922
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.65619567687914 3.94562287956504 0.197161330250779
1.52294638848146 1.81069827521955 1.48553219573085
3.54261610347494 3.89507664687968 2.82454720141601
1.55839850281640 1.71113878363979 4.14730203217823
3.76398093777099 3.89909721214928 5.48037571711238
1.56520300062378 1.88275407673806 6.88185823560437
3.73706242584779 3.87548094129397 8.19264504110721
1.56819189850548 1.77775390881219 9.51034480315941
4.53967504499252 8.78796820656939 3.810783387298061E-002
1.81202572374928 6.20608491939889 1.49604722269639
4.11212440330400 8.30637030838034 2.69736937312114
1.90589205256477 6.27356325375937 4.18340845315519
4.53492119429673 8.75853737368857 5.49003177052206
1.83219396195189 6.15601479051707 6.72921574705467
3.99047429737990 8.15598709257513 8.05811930955668
1.88389414945537 6.24003509615116 9.58543044703747
8.55094453389891 4.48799149310112 0.103356075670516
5.79440506264047 1.98284567641764 1.55947411164488
8.02146469249370 3.94853942436577 2.78959369378177
5.85840982551372 1.89173712911826 4.21239709186984
8.68752650319645 4.48884727059782 5.44588179319700
5.98256887970173 1.88577820411932 6.83395497203526
8.06382928720295 3.87820321320628 8.06902182239840
6.01624897605039 1.82878666786726 9.58679608803070
9.19957309023388 8.95399839364753 0.272416857980893
5.85156385231668 5.94193553212313 1.18124409380674
9.22333984793229 8.97371845257455 3.02887384848608
6.77197835818292 6.71058406274311 3.86419471359414
9.10882383089619 9.02425066617524 5.61978345721947
5.95499229897912 6.01340068610127 6.40298532448382
8.90701795726611 8.70681296902060 8.28416625253819
6.73951374838035 6.64430170951376 9.14081113222173
0.586078661829090 1.02560446941284 5.53627793072340
2.70777043804671 4.67423175187228 1.53981817005726
4.37840756910976 3.04369404788405 1.53551251984028
2.29988505393674 2.49666135313801 0.166431954698402
0.716341959793212 0.995539928013417 2.90184994164075
2.86327932458211 4.68132898188257 4.25451610360118
4.49625942514315 2.87426743244010 4.17477841216105
2.38332542749621 2.53968398523066 2.85190569512700
0.527615818207394 0.918219964464976 0.262365637071615
2.81624371752396 4.64557314356276 6.76719475443212
4.55554539899983 2.96983359803030 6.81344765966885
2.45279774909237 2.53567514369747 5.51836419849954
0.650983867856270 1.37252984716990 8.15831929913656
2.88207579123236 4.71222094074436 9.58026510039466
4.61678777339992 3.00358688774301 9.51173741480719
2.51723660988869 2.64120887810182 8.21867691793493
0.842162132888830 5.43127209157451 5.48575549199291
2.76257263234939 0.377178584897139 1.50275783392557
5.03207463249754 7.58767280139294 1.29869252002109
2.65749725584146 6.79715034238102 0.134368913941816
0.922973804651548 5.69041739612113 2.78220774968485
2.70832928562281 0.318225324497277 4.14310348642514
5.18496501491792 7.78065424570080 4.01045331353501
3.07011383052415 6.96659605475553 2.78607811386238
0.728430115008917 5.37167261880067 0.120658117243025
2.80354388973580 0.346956094855692 6.85024357413547
4.97379850200186 7.61021890907954 6.78262266813887
2.73432674997604 6.88336911748541 5.53931164369136
1.09855095616744 5.44250439275075 8.15671107562219
2.61284969204299 0.374013071491768 9.47674107992007
5.10948726207448 7.76160155141243 9.41881448758473
2.71671338937050 7.02942986249341 8.12230704159074
5.08500242721404 0.866239535412699 5.63447296699829
7.44773833719640 4.79876347787493 1.32275804290743
9.16050882458784 3.40858338846357 1.63837599881405
6.78618815474127 2.47633227408557 0.254042024251009
5.36535627109858 0.922732906666396 2.82766285649034
7.72316808082158 5.05616290902391 4.08495221085867
0.358975642567053 3.09652602676523 4.10066971619952
6.72673169680523 2.86116701038584 2.85390566565543
4.95827057000897 0.921256011008185 0.148831946299172
7.63878856902836 4.85857743214145 6.69261867440953
0.340726586217420 3.23322356812061 6.83007347718420
6.58741503408587 2.63870585256465 5.48100751512845
5.34551282487354 0.974119370644739 8.26534351561899
7.70497422230153 5.08196877398675 9.29751062677790
9.16526756936824 3.45991694126427 9.65071399394697
6.76327210655081 2.82588618843120 8.10438356154825
4.98792647733664 5.16042963503299 5.44348251611599
7.72167234233633 8.70522812315096 0.858625514678477
1.13707378130869 7.92565359466615 1.57536321647005
6.83133635193663 6.76272301331697 5.699226024342964E-002
6.01564977024920 5.90686202638126 2.74936997391171
7.34759972016622 0.675000491638454 4.33021651299734
0.935516248916068 7.73842983432165 4.21436547357133
7.70702575573747 7.60548626735590 2.92469690923577
4.96221380405987 5.02923637555180 0.208091573509646
7.42293940119550 0.692972468251421 6.90131961418463
9.42930961482917 7.68133076966293 6.73016467833166
7.02828516404079 6.98579647861323 5.45500306473242
5.96961514924453 5.88703344015622 7.97206813042887
7.53563478014361 0.820815442961121 9.53696342452443
9.54155031937773 7.78094718970791 9.86036947367917
7.50114308230403 7.78150264463527 8.25745339055553
7.21076832902061 7.94051440982803 0.267234375349476
1.46917126736047 4.53090125687970 8.10354971165684
7.68290880399760 0.808450411841838 2.12183508376243
1.25752766983035 8.63314196763379 8.19786483486244
4.58945534433671 4.84657892590472 2.75403623433556
4.65887973266211 4.87414510383064 8.21312886415113
7.45580557528482 8.08532697117207 1.93671788027298
6.72676758600288 9.04250243504080 8.24245313315715
==================================================
Total energy (eV)
--------------------------------------------------
-741.403329747769
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.52191625721984 -0.723766070384160 -0.183090102329978
-1.69522724406388 -0.345452432803975 2.07059212491401
0.974907559181795 -0.467606341390996 1.64481251581251
-7.526567615499670E-002 1.45731877198889 2.15142386238158
1.28745245882246 -0.665180724429606 0.616163131794182
-0.258855696362964 0.248140249250166 -0.724587065277618
0.591471194213921 -2.04074327041492 -0.518446788376828
-1.55402859470460 1.40630276980667 -1.03861351654248
2.559798678748915E-002 -0.855886670961906 0.346480703688752
0.877115369011942 0.740046014681102 0.486734058288614
0.532472335734649 -1.98171365920318 1.58330091478626
0.372872640638253 -1.26530126247012 -1.63004946532104
2.27339694092162 -0.133757596538001 -1.95337325881969
-6.844535704093070E-002 0.857684462529373 -0.280473859192879
-0.286160102815893 0.498408544377468 1.12855493875768
-0.770676329398044 -0.600817018262253 -0.577883962198400
0.243862273509827 -1.00107155607552 0.407819840804283
-0.942856050991149 0.456656187954979 -0.168932842147400
1.09917842429642 -0.118510405601527 0.141254175791114
0.398504288781624 -1.49992886930725 -0.244706648920144
1.02076300644986 -0.776308170900100 -0.554250433446672
-0.977706554222452 0.341554464298717 -1.15518866840486
0.219051583290257 0.514805104433660 0.766559250809142
0.398765986881824 2.03444405298895 1.30195787416662
1.44019631378093 -2.845128013692355E-002 -0.254604296408214
0.210886629148531 0.172060460553060 -0.918429776322306
-0.677397707622924 -0.253036434747314 -0.498695801002192
-0.406533621217108 0.766673181748287 1.17472693667717
1.64593937884314 -8.732007101767447E-002 -0.413379290570346
1.26609137891659 0.944690010863354 -1.43203250154450
-1.71995665091788 -0.692999145983688 -1.04321645089059
-0.320264221030594 -1.09941842141303 -0.901726392244729
1.05146584421387 -0.751844828958511 0.275843463721707
0.141299570883581 -0.459605054313614 -1.92446355903232
1.08900643986612 -1.84062740449484 -1.37112258017183
0.247174255560175 -9.148313202966091E-002 -0.532274460675958
-0.552538200629775 -0.998143043014550 -0.744203556194767
-0.726996560187332 0.142866207505339 -1.28639780954024
-1.61173671407557 2.04150554450465 -3.705458644813363E-002
1.664491261945248E-002 -0.174853777765425 -0.663689122226305
1.19243420585135 0.993957672055988 -0.974064939830866
0.553267610627623 0.264394715886138 0.681038999849309
-0.501448419406202 0.697787604566751 0.699616052816617
-1.34665054649426 -1.29791926036298 -0.203045250880774
1.14802621462925 3.969491957168002E-002 0.455405094465677
-0.497428750538934 0.186969370789477 -0.255409833844157
-0.414013262790502 0.414973836117479 1.10534081271006
-0.676793810045901 -0.326732899844058 2.466698500324968E-002
0.224663277427914 -0.482149573163464 -1.58426024574925
0.267628028281993 2.933040813981720E-003 -0.824272226322597
-0.918446454493312 1.39023960367870 9.736037162300119E-002
1.03115050131092 0.367090266861658 0.681906341859840
1.07287885751356 0.381302806623484 1.76406152663187
0.493919392742332 6.421452286249872E-002 0.846581562641056
-0.169315154211880 0.742587568775329 0.893900669899619
-1.54386049604611 -0.331408453766428 0.649702058845224
0.792903455438761 0.377547261284233 0.641594555192596
-1.61533627730754 0.811610259948407 1.09091543666079
0.314214378567097 -0.369673660716238 -1.70703789306316
0.498404665524411 0.216436466096176 -0.654527603096031
-0.940612422615255 0.369517846644280 0.415785116519462
1.42686367493735 -1.32887230939673 0.521209708079756
-1.13461563671383 0.701319937836226 -1.29984873935569
0.895034518075446 9.256320353777983E-002 0.673814563352459
-0.903096754573719 -1.44919747667148 -0.935921796561024
-0.646184437414786 0.493391110704636 0.159863754624478
0.529800708624623 -0.247859671630995 -0.756088162655855
-2.08632585245207 -0.298324451601256 0.974794057451095
-7.113167056350234E-002 1.37965590522077 -0.859073464439772
5.527392970761379E-002 -0.192208272033045 -0.148311479108009
-2.08552178332562 0.956421752847458 0.850395409667237
0.133821259247607 -0.302162092095632 0.130498044259693
-0.257288678092780 -0.352473014919745 -9.897856028810303E-002
-2.35677659451631 0.832315838036804 -0.400340108573940
0.978001347966437 -0.490825905432304 -0.921136465212560
1.40482148087936 1.02478481657364 0.547763455433926
0.460451055407811 -1.56282488390515 -0.818555595772750
-0.208506688525782 0.670047983531571 0.680832919991218
4.138633129871959E-002 -0.476684823585449 -0.807577490635571
0.786752099922670 0.167857541847436 1.12259810864655
0.827088457334002 0.106147855656197 0.812386777889802
-2.20473860960311 -1.25085162367081 -0.627790564510750
-1.89414671623910 -0.816909235203067 -0.447756300387944
0.177176280490592 -0.910401094974271 -0.144197909336251
-1.10767649899790 -0.689079553377097 -0.556660326931164
1.72511591945699 -1.18866039484443 1.03865912940728
-1.03643841670155 1.82739926302672 -0.300335459089208
1.82269661872387 1.64340165084075 -0.758323094777666
0.250543407419590 0.862440815172547 0.354203242972624
-1.02565361085068 0.215657954826286 1.11215968584717
0.268918027017850 1.56052359095369 0.136969455907705
-1.14407673507191 -0.968648287301423 0.797757548237055
-0.176027975145846 0.154797668743168 1.08702138611010
-0.486556497246855 -0.526304203085638 -0.141755656998015
-5.897021380028005E-003 -6.016459730115471E-002 -0.550306819422884
-0.487154718283930 0.158340296947254 1.02234256060725
0.589845792815554 0.799882577482599 0.857285384636446
-0.440245180448593 -0.279778082948384 0.230770131746089
0.313854371046763 0.777676246151291 0.188462296513416
2.35162777241654 6.314693747703415E-003 -0.413529041831761
-0.166912668704379 -0.106527055228945 0.510883326116242
0.250408721951198 0.805906061958286 -5.392303089059875E-002
0.508511918358764 -0.127744438191340 0.711859696271523
-1.12931929635488 0.227182652212721 -0.372444851950022
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.2740933679911 -26.7618728188801 -14.7850139318760
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.00570436063589 17.5419980438282 -15.9138692269148
**************************************************
Configuration num. 509
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161722798107523
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93710901291835 0.310912038620080 0.109498961818368
0.828507541606807 9.00547344561095 -7.905151168521748E-002
6.310979110287919E-002 6.840092293030148E-002 10.6789147391560
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.70293817658277 3.88513879535978 0.122156592983610
1.45138971928393 1.78412319991538 1.48364364941623
3.52112861857173 3.88905903043715 2.84477418327045
1.61765913431337 1.75550485303816 4.16717494543552
3.81255383956538 3.92627701966869 5.55386260204861
1.54441311136691 1.80809933850568 6.86092001008869
3.79116814311370 3.81151129849611 8.24319670861259
1.55871654340200 1.82932044951428 9.45115673604939
4.51452382016006 8.76650391348387 6.189287174953247E-003
1.85317415031610 6.21128634981566 1.48224850242339
4.00822880764892 8.18091010078738 2.66068351989694
1.83729345781205 6.14587651646454 4.14814281373565
4.66051715920699 8.76627732483468 5.36699573088286
1.81889652824728 6.23734626239333 6.74036459002175
3.93297758328983 8.21722986532382 8.03122738521351
1.82342773421138 6.20213957243038 9.54049453543322
8.60815121452555 4.43348698664788 0.135934058792183
5.74872889135875 2.01252388110510 1.53424977863787
8.03018461894945 3.98714088416319 2.78568185521035
5.78639549546704 1.82950145192116 4.22495105365039
8.75322719030689 4.40504029974428 5.46123212784467
5.95366559884680 1.86074558246890 6.78843069341031
7.99789124463608 3.92786857882108 8.15145341667768
5.92445738246755 1.93352955727124 9.60084338890636
9.23318223228611 8.95562247011125 0.232121793636819
5.93038131678589 5.90048026635660 1.09134041196504
9.18086439297812 8.94279326004347 2.96852835157204
6.64363512997651 6.76104397302181 3.81519174610530
9.22676960256991 9.12994435463115 5.60492443647283
5.99745215738821 6.01535758862149 6.39740141367025
8.89134485136544 8.71999771247422 8.27005245946829
6.71117752173064 6.68001606851637 9.12945727109362
0.766008115888973 0.966514239474707 5.56195795447038
2.75491355493416 4.61678702114260 1.49246797129584
4.47460297204759 3.05539322605289 1.40172677844409
2.28331734421990 2.54394742703731 0.147108585575114
0.702134794593187 0.992001298062016 2.85384266302691
2.78070502243318 4.62571407924793 4.20885124178739
4.39623441707327 2.90104967107200 4.35284291799758
2.45246638352858 2.54234959184267 2.77903114517616
0.557435159689912 1.00281822464420 0.152433221788791
2.95162582198040 4.75565288061100 6.78620747075519
4.53922084390781 3.00769900596488 6.92191113723447
2.36809374205637 2.53226409038657 5.52980819294630
0.695002657635476 1.27638460976059 8.17137454069652
2.84285841901748 4.68818410741625 9.54348260420367
4.61035649525460 3.04080706105980 9.58447142711161
2.53728168888548 2.58615850643864 8.19580015721371
0.770843763605020 5.50024075915354 5.35534786617314
2.69273431542115 0.346528275252300 1.49334200813812
5.01985696793957 7.70611484411047 1.31848088905148
2.69308006400076 6.84672450533057 9.876024410333414E-002
0.953061619155146 5.71500962160100 2.83706362080188
2.79856169563601 0.345749278400793 4.13480068975209
5.17730689279475 7.69785025852955 4.05865711561941
2.86793878194320 7.00329066332105 2.74579262503969
0.830917004701544 5.32197903467717 0.178615183203846
2.84903802829409 0.468571759474538 6.90390063865444
4.84726009995878 7.56080964539091 6.65274688826325
2.70742188216808 6.88506190540253 5.50254464304975
1.04622978703839 5.34580222156437 8.17670234091867
2.64141330105698 0.343543152149824 9.57258865181700
5.02935237788194 7.89340430188756 9.27186307695279
2.81852007923235 6.96359783862452 8.16416496098490
5.08204127174496 0.785352812820191 5.57933701248091
7.38847866591413 4.85886924333423 1.33098949206464
9.15789886721834 3.50028338583999 1.60798000677357
6.71577408265377 2.44619658235820 0.294472087925091
5.32742363177949 1.06660578060279 2.78213223125581
7.65979531476251 4.99351058967902 4.03933027693625
9.21669599422970 3.38413543429220 4.19468349737018
6.75090626953976 2.77275439917696 2.81660208268245
4.86663146682558 0.856892490949064 0.131034545828339
7.49359393249907 4.83632859661484 6.64373297515212
0.420634157819249 3.18725364342570 6.81020283202477
6.67400160101255 2.62156598994503 5.45320086934381
5.33065658225021 0.950986441869538 8.24966255141562
7.61111394222542 5.06129377219578 9.40086629716024
9.23965863116626 3.55241661262104 9.59091617974928
6.75903902163712 2.83858380845397 8.23556213452538
5.02886002446768 5.21299077050416 5.40185330642019
7.64114351549528 8.72321057385025 0.795039991145922
0.949612074950011 7.81751104494442 1.43648717285183
6.83088204057771 6.75434904812109 1.987956979133277E-002
5.90015265183692 5.90212718387932 2.68551287200254
7.41607692857813 0.582513465766835 4.36497908005793
0.996729913233508 7.86035155081624 4.13746871628189
7.80054284829698 7.60554171889473 2.93813840109471
5.10972349578949 4.99144472980802 9.767185732692736E-002
7.38395793602610 0.741201138119359 6.92381791170488
9.39034088248366 7.78419510132145 6.75148291426114
6.92934203186262 6.93717099491226 5.41349026472644
6.00560653902166 5.80917388021839 8.02847997908711
7.57293866523650 0.767077781548187 9.57384522856471
9.45354340431659 7.68968521112218 9.80639251568751
7.38868981456982 7.83922196170882 8.37637098200437
7.14610279866366 8.03391196092117 0.207843108916292
1.39183878823823 4.40589875903303 8.34646791326556
7.60098001729532 0.788620823777558 1.99839329320182
1.35110208274951 8.62285206543777 8.27789198570940
4.71596705085166 4.70225969995071 2.87452670057410
4.68272585442158 4.91257084661654 8.31550650076437
7.43009032359188 8.18401453533876 2.20945669417045
6.67156361090380 9.10695339111746 8.15690692616079
==================================================
Total energy (eV)
--------------------------------------------------
-740.614221476633
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.425484183104759 1.20335012263863 1.55773211687487
1.02837217721529 -0.203697153349654 0.100806611180024
1.78641801533668 -0.104077035459947 6.109887559910848E-002
-0.269576740208881 0.420921681923608 -0.414178129678994
0.123108868698175 1.57659911803239 -0.141235984806709
1.54412312775385 0.534089353764293 0.604002398050499
-0.552287512216169 1.52696432658205 -1.02911077986817
0.476037166509307 -2.274124091514430E-002 1.06923525126189
-1.25892613468779 -0.745368070879694 0.637701020640367
0.100506430784312 -0.159211374438187 -0.572388613325222
1.03281442413295 1.21609533474910 6.151013896225122E-002
1.20473251459797 1.57187528441974 0.803633709546435
-2.08171965424634 -1.94618381878550 1.17692446656475
1.03962790383959 -0.845583304543965 -0.425456619822576
0.351219527165463 0.680540884400869 0.185098655120659
1.18500775310580 0.642589264987516 1.63803223954161
-1.06227323312003 1.53554320214084 1.50956323233204
0.241000079345652 7.302039240814484E-002 1.990126371825424E-002
-1.32953294056096 -1.13447019940657 0.173423956791825
1.83268656034224 1.33118756855967 -0.834110672786743
-1.90863050607420 1.28583860486516 -0.111024874479686
0.493738205561569 0.968336306163597 0.648021159104052
0.729577660121501 1.04758911888723 -0.850890364057512
1.56065530765093 -1.29816421224360 1.26702236261354
-2.42072108836922 -7.548757189392148E-002 -1.41852504903857
0.505255887633130 0.157257976309230 0.144942826113270
-0.617947668522859 0.860682991876738 -0.943216450944669
0.895065274276304 -0.896114373639494 0.875090851973191
9.394068022616915E-003 -1.02896912297866 -0.970632391978276
-9.263741773294526E-002 -9.998630635026155E-002 0.662687046357413
-0.369439035880350 -0.799228239463328 0.150860862763402
-1.62479822045334 -2.30321004600933 0.632573149181991
-1.61430568389968 -1.26150734957986 -0.180599969093146
0.456319765503222 1.17389395030771 -0.897305365568832
-0.774895974432880 -0.782711456944483 0.827924565118390
8.907570065813634E-002 -0.552831044567236 -0.104212179022950
0.269320656374505 1.837510536872793E-002 0.521143178946142
4.263490034936106E-002 0.657182671464525 0.222839281100892
1.13288933837197 -0.630304465877712 -1.59605834420215
-1.55611904335657 -1.19783587922931 0.749521617279463
-0.397962391706216 -0.651350726456295 0.813106520196039
-1.05160063435254 -0.495496293871726 0.367317815922963
1.41740244777038 -1.20426358448850 -1.50266891334757
0.275097554388337 7.318611131258763E-002 -0.310289372094407
0.369626429845023 1.50653292876385 -0.753373226158116
0.380815838393530 -0.325419911535343 0.311314816335974
-0.434302369930419 -0.884256390768927 -0.454759191644125
-0.345514036770837 0.677618080443517 0.346373480656802
-0.123106127656398 -1.35991372057346 1.33900206529997
-0.341232559927590 2.018913100003970E-002 7.638185086350173E-002
-0.183265463760061 -1.11573318539175 -0.142523960531042
-0.335847979258951 -0.905451528100885 0.197016260016270
-0.124558423141916 -0.790661689238477 -1.39818304756531
0.234212086441024 -0.454917581820632 0.304613367579192
-1.13685156295011 1.44897159209660 -1.53161840315745
0.919238748125935 -0.612762622796786 0.620880516750321
-0.587480963365992 4.166736674080066E-002 0.172897130879121
-0.409740119139928 -1.00229704385109 -0.216655339048674
0.831400802984901 0.570253543765496 -0.100843086838758
-0.612849771478746 -0.261281550815347 -1.19768556355532
-0.254441542342225 0.954075924295558 -0.576247056992072
-1.52235025905285 1.04162086446686 -1.47259266316121
1.63797848065937 -2.04150442384480 0.529355509468484
-1.65119808032530 -0.304075690032513 -0.594712199423822
1.43619385344162 1.17666329211362 -0.367516575093479
1.69343644343684 -0.867496154388451 -0.264819762640990
0.431871359230516 -0.939996076704713 -0.507795571125840
-0.506418437085804 0.340790075226131 -1.09106867715435
-1.35439134859169 -1.89497004799838 1.55932586969310
0.126695936776626 1.05577853373545 0.761159340478489
0.272426651412442 -0.736587164851463 0.334626289190929
1.02857132314403 1.42123546820055 0.553222820890240
1.72816220564224 2.11199473049705 -0.467071865660708
1.65584323022034 -1.09395064915557 -1.788969024784443E-002
-2.31354857606679 1.32418228053457 -0.266577534109079
-1.22790653396648 -0.485899760413813 0.827585411369964
-0.480725162207823 2.18746106999822 -1.05579602634194
1.44740307554226 -0.227501597258105 8.895206352473617E-002
-0.248430302556167 -1.42395661786152 -1.18592516118891
-5.236072011171813E-002 -0.467956242069222 -0.230795909644511
-0.309472372843096 -1.42607558522599 0.571936643350272
-8.322074119571218E-002 -0.179497020581351 -0.230231791454817
0.464033800175220 -0.351113397243033 1.33399594635707
-0.399571091208238 0.220334533925894 0.453301252834523
-0.355777867880758 0.929742613711147 0.120861125517592
-0.773716706222177 1.20224703011777 0.698869729720506
0.513045675799043 -0.717124271459729 1.02231161186342
-0.432948537903180 -0.323641635666982 1.07280532603797
-2.31253310902630 0.181381337214051 0.173942737023158
0.263017676105355 -0.293954183561875 0.191786203951469
0.808484982928393 6.187108963923524E-002 -0.219114973652357
0.883005650551075 0.415674914625396 0.287229899140069
-0.956948037786599 1.12270285572311 -2.12299853633958
-0.811120747139490 0.966859934513804 -0.549697932143429
0.527392537587816 1.767365088481275E-002 -0.300762165797128
2.46790957355020 2.05245027547975 -2.00974501931310
0.742757352141737 0.998510525412641 0.991993086675051
-0.261305984670838 0.870443749954238 -0.665825629208011
1.31810377426146 0.232329341305341 1.55870924968786
-2.496542448534131E-003 -0.968822566804704 -0.520838473855456
-0.949815164519278 -0.599720591192508 0.381325263084425
-0.726425242800553 -0.640724964062129 -4.083992549474581E-002
-0.769035425153663 7.280471336231444E-003 -1.81490964446615
-6.885284229354519E-002 -1.55270878206077 0.347358301084280
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.494999510177396 6.15612640311288 -13.9160455860900
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.66846977632052 25.7519579005336 -16.6916996258015
**************************************************
Configuration num. 510
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161722798107523
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93915219600782 0.318299072243726 0.110749708812361
0.827999014723474 9.00036987327733 -8.633654199402174E-002
6.302319712024075E-002 6.830706889863360E-002 10.6642620245555
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.70618673826878 3.91295035525898 0.180857435666433
1.51813327229867 1.69870416975954 1.48708403757475
3.47788031416717 3.83557363599079 2.79130531433117
1.59623097218483 1.85363943785629 4.19014290776057
3.84912505762362 4.07887690499154 5.58232420168278
1.64037350435860 1.74067269502977 6.81582651915064
3.79975662424718 3.80096701036067 8.28573347372025
1.56184624059210 1.85241386238370 9.44132993395794
4.48797802533691 8.70917333010991 6.982446616437034E-002
1.81211141972126 6.19583530071970 1.49023065669651
4.02498311537055 8.12557711569825 2.71864055809054
1.81046073996361 6.17984461846398 4.17922270219665
4.60748622202941 8.71569037610976 5.29018797733517
1.85902261143283 6.25598953295456 6.70761416228539
3.98428376744221 8.16790698264094 8.04048446092397
1.82840191213818 6.21302131360341 9.60570084508210
8.59799431359484 4.46814535769969 0.186698826769952
5.70561610904387 1.96817633922688 1.58942207277443
8.02068913167538 3.96458909572837 2.78355105389076
5.88012245515570 1.89317991444147 4.25084447110800
8.64023635356483 4.46146017070057 5.45535188373123
6.03247002459358 1.85229470463510 6.83959870035423
8.03000523152958 3.94635177976434 8.10822618507124
5.95331012487297 1.95530213445246 9.64593222121026
9.15339777854307 8.96539536435051 0.182803761167972
5.94266808217611 5.87132669505544 1.07684066233498
9.06027627455705 8.92673016451998 3.02313809815880
6.63710189758048 6.72677996406195 3.82328546111814
9.19723242312546 9.07677940038542 5.59372804433730
5.97320955887510 6.01769993976933 6.38862029733227
8.87312629102801 8.70425691167375 8.21547220101368
6.63177253865772 6.61194442112958 9.09671045937997
0.702241221257985 0.862849191673029 5.56936381991635
2.81291095089488 4.65674070105980 1.37369840645392
4.41427616635724 2.95601590872501 1.37535780428975
2.30958771588513 2.52866259126466 0.142306300144039
0.742083218027141 1.04214669035496 2.89841973134948
2.77275935352288 4.63997634275815 4.25399311207856
4.44398915689703 2.93954345339805 4.31529073043422
2.43402413027207 2.45224043948978 2.77190667723102
0.570257029324022 0.885990274199157 0.143651546120091
3.03023672166037 4.73698362220576 6.86258272815866
4.59132768453116 2.91606932852398 6.75638400851767
2.38631913731348 2.54747378076124 5.44557340553223
0.772349425936062 1.33492713293600 8.10228593875863
2.83844714374821 4.76596516227844 9.53594244530464
4.57793526915737 2.96116551980740 9.56158482637791
2.54970242839327 2.63789134373710 8.25520334556316
0.722532448767915 5.44596222007486 5.38097506783964
2.59482850163886 0.249699584877884 1.42502636796113
5.01680216247116 7.62864600403817 1.33586405776841
2.68528896506180 6.79200150466679 0.184004454074728
0.935453047057263 5.68472980888049 2.83437786354210
2.78212519312994 0.330776253030704 4.17123229926100
5.09806450157249 7.71809519524431 4.01963073784276
2.90625308639855 6.93148808656353 2.78463893182635
0.806626888737447 5.27823893519993 0.218869027648049
2.91344369541280 0.410542686868145 6.88141007348228
4.87614223469554 7.56845680284560 6.57736505819774
2.65558592299808 6.87135954800249 5.39619022821527
1.05942832384269 5.48417703293696 8.05512297228789
2.62666771080835 0.255632481991751 9.55357424625080
5.11138698664893 7.66408899032056 9.34444570981314
2.75898940076840 6.93444388423737 8.10350497772328
5.11841555903774 0.844850864269191 5.44483691904977
7.45848597878526 4.86188535958819 1.34676423989624
9.16959001332914 3.46278925004818 1.53799063456722
6.65244498469614 2.46760218570847 0.340546690007014
5.20919995214003 0.968866247167507 2.85958794191301
7.69537853649748 5.07233999213290 4.01883827672267
9.15439131792938 3.36266872804228 4.17427310184616
6.78463878173233 2.81604111480116 2.75911290660248
4.92290059088933 0.878617176370896 6.686009163746287E-002
7.49752592165433 4.73918328688051 6.59305398967885
0.343488677750213 3.19650396424036 6.81020648425353
6.69776331754363 2.61014819764703 5.52220486921904
5.35178073655565 1.06873068517347 8.19657955320574
7.67982499405099 5.08728972323563 9.38028710574516
9.14328556037400 3.44323923298837 9.55134414887977
6.77970924257961 2.82220364948043 8.18932789937836
5.10477472289256 5.18254756169603 5.32446914051012
7.62653227698475 8.73169397195495 0.835572864883702
0.832987713522925 7.79341555081859 1.48191915760930
6.93279572880715 6.78758350978828 10.6754262946062
5.84217324508846 5.95710737872393 2.65970478154544
7.34875366974287 0.622324809929786 4.41985833869545
0.964841117523875 7.86931546365232 4.20278883568751
7.68692445471108 7.64848101679018 2.92830605243226
4.99026756812271 5.00331588945343 7.613567608788338E-002
7.40970003729066 0.728817529664480 6.96580276577676
9.48194970497002 7.81656022973257 6.74225242878105
6.95746890578807 6.91234263229834 5.39098374552379
5.92649060718715 5.88124253882853 7.96629354875438
7.53190297801263 0.761270381511225 9.51608987317699
9.52477112432481 7.72876483329902 9.77640948404194
7.40230410310881 7.94021646864344 8.35888234089679
7.04360454475562 8.23641302273237 0.147237921512906
1.62310802748100 4.56635491252976 8.00017314320671
7.72205050372671 0.915158857617249 2.29133487490774
1.30869094546068 8.59348832316343 8.39742539311863
4.61264386314472 4.83530995484460 2.89948018438267
4.63907581112570 4.79623938225241 8.32494250112682
7.55891037827573 7.90994524527984 1.83553379836619
6.62131753376882 9.10338584773581 8.08916256850818
==================================================
Total energy (eV)
--------------------------------------------------
-740.501852173340
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.094157963381542E-002 -0.131117079123934 -1.77444078154285
-1.00204324508348 -0.202976936627436 -0.188597148790931
3.11258670864816 1.02453889021613 2.11146713242029
-1.75164098524855 -2.20423197112863 -1.63886840262514
1.68359143827397 -3.01612087796304 -2.85727694623174
0.134761244628391 1.14774536324184 -0.237770520118019
-1.38759876808765 -2.36871428241845 -2.20980410806738
-0.693104267096835 1.107848785445273E-002 0.633046453773252
0.387362255498005 9.467191110633051E-002 -0.910231530938936
0.117344742734451 0.323224700850581 0.673210860882088
0.254125541703565 1.56263335724941 -0.693585772723015
-0.227764564464880 -0.584156504238959 -1.96711805119404
1.28443822457121 1.91272591741640 2.32781923138584
-0.335079058496471 6.739325568217409E-002 0.343364914455777
-0.248345231376390 0.201078326051284 0.481704282568405
0.598759681115079 -4.963171809113321E-002 -0.674383603285746
0.197939556587054 -1.88831016479222 -1.52223165936000
1.820282466455556E-002 -1.19228174169690 0.493130126434648
0.902862065962932 -0.765732627800885 -3.144528254132676E-003
-1.11164000413881 -0.525436464403395 -0.504324399429107
0.639328017460187 -1.12760793419851 -1.13554988660334
-0.838882460836321 1.39726463215458 -1.15050492956173
1.26857500806814 -0.941353034699831 -0.141984250786413
1.00408846742579 -1.62163829063167 -1.36688526020148
0.397203362114103 -0.327638990988130 -1.10856876576021
-0.209864349342818 -2.846824642589731E-002 -0.708696425513468
0.605984621674342 -1.04632130269049 0.249261219266868
0.745736304600440 -0.318183260118642 -0.512723431933965
-0.175899148097689 0.568202447576896 0.278567778318122
0.808804042407867 0.696894399677947 -1.49102317001225
0.953751170007813 0.376131411983385 3.150452310495033E-002
1.95200293812983 2.79644539544612 2.13293222487936
1.04728367943112 1.54030133726710 0.189825436983881
-1.00815775892084 0.177120358003490 2.36526593826276
-0.752823743750183 0.372375727147082 1.84648942078707
-0.645428736550738 -1.18692683776772 4.388283431804466E-002
-0.508185113803076 -1.28922911877562 -0.102924417679617
-0.147780464604552 0.387191491962840 -0.539002890410843
0.392393249723147 0.774889704807113 -1.70678377776898
0.296822646517229 1.50496936284935 0.360298418285354
-0.120167343232830 0.607264559591469 0.731770116329299
-1.72619529935639 0.780968115595424 -0.559111295457652
-0.862124223587674 1.82642056266984 1.90528293754756
-0.670857469265942 -0.484242305292446 2.21501259721686
-0.282779472487001 -0.979100119865132 0.328443219186737
0.723974914836156 -1.35404069971020 0.121922410600948
-0.576106319177345 0.967423058037077 0.547287376856614
6.384174900115822E-002 0.227987903250628 -1.19307093164960
1.33274706890241 0.334797780462149 0.787414762965100
1.10442481719510 -9.371270619672929E-002 1.24402465502990
-0.666010933042408 0.522632701871954 -0.612698084568654
-0.189175016826473 0.373637252174082 -0.596407352822964
0.456032684070795 -0.538402840624691 -0.653417218952744
-0.903992152981265 -4.334427294107020E-002 -0.857461531904112
1.06846285905244 -0.958735391936986 -0.839447539795222
-0.359827681769710 -0.320317028701951 0.171668539081116
0.364960321199891 1.65648666679184 -0.510784115756214
-1.17753257520302 0.179633011536737 -2.314314949034263E-002
0.703805021568082 -0.820021448805616 0.632874871131237
1.33601054767348 2.136998578522052E-002 1.62999221886929
0.267782706232942 -2.63871588192644 0.571382880573521
0.732950556671971 -0.175062966884468 -1.41027871972008
-1.19408242866875 0.905024378988967 -0.636830702996281
1.28917299416514 1.82405180859718 -7.432056925095604E-002
-0.768522387154252 -1.72245784786393 1.44128632794715
-0.974306099451687 0.157797782234218 0.357643876315108
-7.676178048778856E-002 -0.735727993540088 0.897406252106545
0.479688990560058 0.393951715485857 -0.513000931824864
1.33376370181715 1.62419196191999 -0.599866091395069
-0.623241381910193 -1.401120735767033E-002 -0.172419674085378
-0.203262853614664 0.606227705697883 1.00513736071246
-0.868072289262609 -0.329401771163943 1.60337953791766
-0.994144493314887 -1.16821132506242 0.894662224512689
-2.07034291781288 1.88184585420059 1.61068554010957
-0.101618124471567 0.537247885050701 -1.02924788622425
0.488932995555913 0.760505214270565 -0.515749585316778
-0.627079467630984 -1.72022942037545 0.233499652644338
-0.109512666182246 0.335027917869142 -1.19353126764259
-0.229221246111790 0.758582282658220 0.901165009200653
0.538710756653322 0.946058921183044 0.808730832132574
-0.299573373423720 7.679629593792648E-003 1.07014293828218
-0.890154196608305 -0.590568353738020 -0.591030587281952
0.623972478219959 -6.301142229005138E-002 0.540724727882384
-0.513443420391813 0.341883880558720 0.678492680553502
0.448435650861612 -0.322071770007446 0.416523283493587
0.264730216095761 0.260598586375528 0.246733169954002
-0.454301971194132 -1.30383839534831 -1.40241291505407
0.280825235536434 3.793623860938218E-002 -0.111065251071139
1.10587688553583 1.33553748956992 1.26631440038394
0.416952547493638 -0.621363193853527 -0.694583784989340
0.147250513958488 -0.180079809058175 -0.216409317443883
0.269142203315184 0.485912985100810 1.21916773167797
-1.04308210358729 -1.28729124118136 -2.49460372152074
-0.594972635577458 1.61180357838130 1.70188345572836
-0.514228436472031 -1.10676174509668 1.16685009881210
-1.19708806880738 -3.01267457089646 -0.289566667912962
0.924080311798006 0.607978498859273 1.13285086096695
-1.94896643663253 1.72916692269757 0.223980014198170
-0.698398895652374 1.01584449279240 -1.41034664832719
0.156545152602022 0.171883967004326 -1.29617718043439
-1.57923889784496 -1.71840969557984 -0.268213100825198
2.09190845464596 1.89568284504891 1.329053491289030E-002
-0.222650890339920 0.524989008617959 0.417899037607100
-0.428591032844089 -7.789320047364338E-002 0.642651270873783
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.0451294201479 1.87243983313660 13.2793466009882
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.60955850493610 19.6021101386555 -16.9410241378073
**************************************************
Configuration num. 511
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161722798107523
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94919244396827 0.325350701758739 0.105312642707059
0.826817042704463 8.98751160667431 -8.603679685350848E-002
6.292770432071464E-002 6.820356997229336E-002 10.6481035260640
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.69486925605103 3.86343814465551 0.169264865856763
1.47062450041426 1.59731918726756 1.46864921903746
3.52257070819457 3.86426529720136 2.89044817876007
1.48543422201285 1.79198439480042 4.11342307087020
3.91141858964828 4.03070208483458 5.51946265336060
1.68593017910310 1.76989957448302 6.76193308637572
3.83005563995563 3.80237021427399 8.17738707522036
1.50384843832396 1.82676957511904 9.42119066380750
4.53282984453158 8.70999411280740 8.730678703261496E-002
1.82523441663427 6.26258272359765 1.52507132085460
4.06741146316725 8.20628947404117 2.72648067511769
1.82714918901166 6.23055735988504 4.12253306122662
4.66391801826320 8.83483872595345 5.37034442380106
1.85781320492703 6.17632066279064 6.71648708576188
4.04088133812434 8.11118254747755 8.07345349794580
1.91145776502500 6.24044686334500 9.60362462339040
8.64223038545556 4.41500474137283 0.182172866980817
5.70627223742849 1.92446054652614 1.58590018687097
8.10445618414077 3.87468813924510 2.76599268449887
5.87509150731106 1.89516983959178 4.17953680369908
8.56116985967746 4.49435686403474 5.43642816958448
6.09950343088421 1.97018773253009 6.86919418716522
8.10928864671592 3.92106079384087 8.04217142135321
6.04979027328530 1.93086607795262 9.55713741806229
9.17278404298159 8.97545617274213 0.133658483893641
5.89948036805553 5.87232511720328 1.18901273904670
9.09510686234601 8.93675891450560 2.99227505885488
6.74149261321550 6.71338880806125 3.82717324431485
9.20751491978565 9.01989671784213 5.57600950345340
5.96079882968760 6.03543745646370 6.28522105932252
8.92741288509289 8.71508205385176 8.16042056982897
6.66435746999437 6.67930993621501 9.07948710049341
0.705155796029217 0.914332663573849 5.52328285317250
2.80118761822108 4.66690508554903 1.48735943075039
4.32964874478986 2.94152758732687 1.50257146435714
2.25724522308543 2.37827388618492 0.157221212102175
0.640318085990180 0.998686754502802 2.81931605535236
2.72970820132934 4.62792805314334 4.18266088165870
4.50157694495294 3.03960000926491 4.19110984643637
2.49331136300178 2.45787414883974 2.78231040762240
0.570764035147381 0.829635171296008 0.193406691528352
2.95933367892973 4.69607312848291 6.81624834969300
4.53939741840582 2.97845192832615 6.90068933584642
2.36941736662734 2.56113417468560 5.53776143080645
0.750129712669930 1.28900810771654 8.03130384742618
2.93002078251832 4.67959425473941 9.52035807740522
4.59685843221150 2.98033371642205 9.51049988147177
2.48197475154894 2.68557802049844 8.20626751348989
0.806088723483225 5.40158331317165 5.41973302591025
2.63739447894634 0.146290476331939 1.48756828497612
4.96089641227250 7.58791592167872 1.30452528782191
2.66337683918783 6.84637219821956 0.225454737045360
0.987582510693106 5.60200400173368 2.80391971905445
2.70556811230782 0.363236134808091 4.07113084349760
5.12858966543267 7.75389917253290 4.00748317092821
2.93626177052505 6.85718558987620 2.79557162841400
0.817984210170620 5.35900296495143 0.208763689651211
2.85284891724056 0.402730012236156 6.94490046990077
4.96897501915083 7.53786649882372 6.63941695591591
2.72160760355729 6.89395892267899 5.41070613708164
1.00760302873808 5.44710080215994 8.16006366019697
2.68110222520977 0.224663253927122 9.45334374858160
5.07289730131036 7.64430175762487 9.37146581631348
2.83428101557727 6.91615535268816 8.08465304544327
5.14842582916030 0.771800460536002 5.48144353686003
7.51025225331858 4.85354735658296 1.38221457750395
9.17097696422854 3.31038060176798 1.58778853762079
6.60250280002158 2.58278153048201 0.344076595854743
5.25573403640274 1.00928745474197 2.80421753530187
7.70850673383509 5.08753140623582 3.91467326281483
9.15042907170408 3.41951059391746 4.24180735871764
6.70019099788614 2.83652537114832 2.92402791906900
4.88892937865613 0.823122807401664 0.163986253714348
7.36347933286128 4.87432887168282 6.60198609917514
9.12422804582210 3.51897781611736 6.75735468347633
6.76650674117979 2.61688819872280 5.47121846763967
5.34633147641568 0.961301349112875 8.17755785711458
7.76796685057966 5.13502016349136 9.23939118397489
9.10858431870570 3.39748889170293 9.57528254693726
6.82437666794465 2.85103241119280 8.17851451333066
5.14255620604925 5.09846853621667 5.34654996546331
7.62809631918090 8.73154849259109 0.883681794273287
0.845377406996581 7.78300924463641 1.53051654692522
6.91840857452166 6.67411490126026 9.220084786493055E-002
5.78269037139062 5.92924978022076 2.78792876918285
7.32350295713585 0.660526044527395 4.45319334398589
0.872327657215254 7.74764507448108 4.16231438626043
7.64038732215353 7.75132515270169 2.92855786412494
4.95904890948124 5.07926653654165 0.182910013972940
7.45158805860808 0.616724958533992 6.95666019184091
9.54660467503795 7.72329594108574 6.72779257667054
7.03054506714032 6.97413280292231 5.44890051370597
5.89464646883780 5.87161383603783 7.87961906740486
7.52757857205121 0.938502365256300 9.53788585584942
9.51448762721857 7.77457288527503 9.80150171337366
7.41914289063096 7.77306609228776 8.24687668820335
7.31240540588519 7.80209494397609 0.510198844825653
1.25772233756217 4.38571207172929 8.22211854262685
7.67499364237687 0.943488699646801 2.09422643001688
1.30384888966563 8.48619280093586 8.23660451791671
4.64420748702376 4.75908077641150 2.86813880590327
4.60766729483569 4.91357741098554 8.30563743776766
7.18202183760264 8.35400156287574 2.15586265936695
6.67995321763665 8.99019486218371 8.18562745211263
==================================================
Total energy (eV)
--------------------------------------------------
-740.334282045482
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.707115034870241 1.29288745163402 1.19955658324187
1.45498505416261 1.09401319212931 0.535061145890587
1.10496307409540 0.586445533170362 -1.64222364692064
1.34832333402180 0.261518614345469 0.787698259611506
-1.94233262299490 -0.885330133557612 -0.991082434741046
-0.781649524598619 -0.577231675573578 2.69621518732970
-1.73379802785811 0.698997604462861 1.02751477155413
0.856544460561081 -0.479330705261994 -0.653412683754697
-0.991532150870008 -1.34895889755436 -1.50580746341200
0.325338080061277 -1.62381019231700 0.643938059743283
-0.639115271812397 -1.75587482548264 0.188974260448138
1.18762118464856 -1.70129707362387 4.631422283234364E-002
-1.76417671206028 -2.37934381271617 0.228984509085958
0.994770364661358 -0.735916902485874 -0.820359388069675
-0.403500408128418 0.494959901898524 -0.574152892044307
-8.587706891938596E-002 -1.42471840605759 -0.658587181770956
-0.130213073820545 1.63677672159552 -0.272797552783156
-0.634645134843677 1.70334790282267 -2.54429757978804
-1.34165171941523 0.656343626404770 1.11178511139789
0.273111406404358 -0.197608192072861 1.09881417938146
0.230818414478567 1.36026086013946 -0.417257633847387
-1.40559800751051 -0.927736897951908 -1.45017888848515
-1.35882959729910 1.92507412707746 0.399495159002466
-1.17395304689720 -0.399023585407810 1.72021487186128
-2.35487077120129 -0.739489785464024 2.38656536991958
0.278315789811235 0.669536323338139 -1.02072853920455
-1.33842028608677 0.621087337307406 -1.45982187528392
-0.171481514785024 -0.267935350272737 0.626990932226642
0.450692462786877 0.239420194780289 3.960491934390578E-002
1.83156919146565 1.36561098455383 3.24323767217921
-2.20597364471022 -1.40335903246250 0.987982879161173
-1.71668669212257 -3.32366519324716 1.10335222129766
-0.219516087725584 -0.250659010331859 -0.362234407803567
-0.316118598829112 -0.580301273319854 -0.792648536493134
1.34725756130507 -0.479969192296991 -0.804505181228353
0.198324254906489 0.197483891380248 -0.479958167917641
0.178701817886070 -0.781072658596726 1.74077643480570
1.14401081554506 1.881072226046119E-002 1.47129255993014
0.283310190471635 -1.60073143221666 1.59797685642624
-3.24446564786251 -1.04682613745334 0.897623132673121
-2.692871156769591E-002 0.411842989334985 -0.785201863722446
-0.450182792271951 0.564447008548446 -1.30813648094443
2.16403406514046 -1.06015579080113 -2.47669075964712
0.273500867544797 -0.464875472708761 -2.40235683825534
-0.265725860731799 0.546409060268231 0.408677591380437
-1.53377374647473 0.503772083502088 1.02418599120052
0.430500753008195 -0.533156040315460 0.902297414023165
-0.708208925629307 -0.385945317574805 -0.504263513287081
-0.337545707747147 -0.440910455471686 2.723165529716815E-002
-0.961418963641875 2.47834311276366 8.619536086523007E-002
1.06440574782712 -0.595941246414406 0.661459909487926
0.617740533251821 0.375969113042512 -1.65948150041749
-0.969062588140442 0.381282899079880 0.220770680823509
0.724661395162816 -0.360537007166923 1.54748781479528
0.403468858834088 0.695849934867897 0.610258624002934
0.511588760543139 2.04568768523578 0.481277069053702
-0.756684241190958 -1.11407347741351 -0.525704879221010
0.428784846569498 -0.450701729023845 -1.67475753881283
-0.821597836428818 1.78867576240732 -0.935493079743076
-0.459256534690071 -0.886908539287612 0.745280322360950
1.13944015448054 -2.13141227273497 -0.162763065932883
-0.258821179711566 0.842700186203309 0.494016692664002
1.03254975624161 6.255934687352320E-002 -0.239857308357882
-0.681110820382349 0.417773398193647 0.762604078287323
0.806915852018567 2.28151549944975 0.387213158113632
-9.286478283922275E-002 -0.975440007380766 0.325766765608735
-1.380677153161771E-002 0.462294311521834 -0.831892345619331
-0.113635386851652 -0.743693258937946 -0.473046371237727
-0.152601653967532 -1.17562673930229 2.10076868515554
-2.372177393239721E-002 0.610345662271250 1.50465136018401
0.122659823042797 -1.20178611141040 -1.36046245239093
1.06763651447022 0.251623366103922 -0.892795636812381
1.00561911941932 1.65635921245117 -0.355416818824337
1.76416346228242 -0.801294288923694 -0.754084356474133
0.922904542959285 -0.337347376618975 1.40365905422841
-1.54764697934099 0.503721925257892 1.28900231671851
1.14244344948362 0.235055353001074 0.296621154775764
-0.219140510048720 -0.388018377031705 0.510222926892312
0.494658957274361 -0.130962216318133 -0.198372258340194
-7.806445899740660E-002 -0.106174507152521 8.861715653081155E-002
-0.856655141350120 5.960180406650181E-002 -0.495598603855911
0.595884627477816 0.531323914060059 -1.80537138384806
0.620932623471870 0.133388811234553 1.074308450924791E-003
-0.962731804591367 -0.253794002018824 -0.928796250175046
1.38097053994907 0.430744204224911 -0.769603364421392
1.92294660924408 -0.897222381703955 -1.15333616924144
-0.346500736193806 0.527699902282410 -0.391122974849313
-4.569052261490746E-002 -2.912533518466696E-002 0.314234712951107
0.148858640902379 -0.642492845922044 0.340817199727015
-0.679373452812313 1.56334082968222 -0.904365114019862
-0.703007427158028 1.24957659919982 -0.375400186449739
-0.126776380971386 -1.642185668052078E-002 -1.84838660228393
0.530490278434375 1.20544253191800 1.97992336977347
0.398318143437773 -1.74705106286432 -0.593636890762860
-8.695595327654793E-002 -0.931402957270213 -0.445163964777342
2.36000229505301 2.70160507211082 -0.394985791548146
-9.027241750346779E-002 0.540760476641955 -0.285845542452094
1.512493087226249E-003 2.99210752512030 -0.191184095001612
0.241256774775640 6.082820871792988E-002 1.04208611120757
1.87186121528819 0.639774157747818 -9.000627020448426E-002
-0.922717682154923 -0.706250640800902 -3.530808668552441E-002
0.743233144185971 0.201187033286604 -0.107153840052065
0.792469215043843 -0.662251080247093 -0.106423153806019
-0.673273162954035 0.309084931688862 -0.443065133853175
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.26624931311197 -11.4769549991759 -3.59324324842152
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.6128107217212 9.57258366667613 -22.7065536092314
**************************************************
Configuration num. 512
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161722798107523
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96868476502344 0.339149662095585 7.733118666102386E-002
0.825583083351639 8.97489886690452 -9.975677767079681E-002
6.282061852181745E-002 6.808750608824075E-002 10.6299833564958
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79658214060915 3.87006475546095 0.170614888013271
1.49897289257285 1.63250544466602 1.51161875188819
3.56828585837341 3.78700050903514 2.87843906753311
1.52153446133657 1.78788609665391 4.20216223493784
3.86464047860790 3.91675215638884 5.42320432586569
1.66501581542412 1.72690262778546 6.79889190595859
3.83344106152604 3.77566713910846 8.11711626872134
1.58152619491375 1.76551396629213 9.40112172132825
4.47533629599429 8.63178445345009 1.422428520811570E-002
1.90891360731121 6.15802308202502 1.52951484179210
4.05958963143874 8.13882940630025 2.78078813691797
1.88822252939066 6.15909663651697 4.05951142276178
4.61134738149564 8.79455706989733 5.34867836302439
1.87590574130197 6.09772182166550 6.64979954481047
4.09531451787280 8.18405293471257 7.98018005764473
1.94629535631452 6.20346915813560 9.54169483784850
8.63360768053098 4.37858110817528 0.144032454220674
5.68395313532507 1.96745464921931 1.41359400949788
8.01831382149138 3.88030788280888 2.76865927992219
5.91544712882249 1.84054594465071 4.18565377492794
8.59556156859305 4.55508280413897 5.32007962067495
6.05288978500173 1.93610901937282 6.78259300806569
8.09056463064583 4.02664587213169 7.93331950146421
6.08582780754238 1.85538560683668 9.52466899751423
9.15030702869191 8.94056800582765 0.166380293919381
5.88083177695022 5.98864154303573 1.15259391471436
9.02954573254638 9.02571221413078 2.83262907021164
6.82279149509228 6.60720276774006 3.78153916852388
9.23995731869828 8.99543187123518 5.45848420296542
6.04157181357989 6.07136145785813 6.32075540179896
8.98669256134627 8.69819677891519 8.08525194848646
6.73227811599294 6.68021073056248 9.06839003768166
0.688151162693644 0.886732347315675 5.50540402691732
2.74075528088447 4.58601152000516 1.45829000348296
4.38032119718756 2.94446797263398 1.43261019300884
2.35955500224701 2.33193684723861 0.146194850758705
0.683076274446982 0.898324328230318 2.90085236715006
2.81411208565238 4.65963014822510 4.21256607879167
4.48861007584582 2.91373215446712 4.16091347939461
2.30147053961783 2.52512058900322 2.86191066728170
0.548127653564406 0.816166882695456 0.105890181384352
2.93307458965501 4.67435609123875 6.71799840769979
4.59122426600771 3.03371242113221 6.65260332367696
2.34894882627497 2.54040557075062 5.40224800744361
0.675718332607839 1.33494396433349 8.07674930608380
2.93932432054021 4.68103982982670 9.57021955803260
4.71670652445023 2.98130639305720 9.47826704244157
2.50681642036797 2.69299213993084 8.10782464799468
0.794326586207694 5.40094628236530 5.40296380494468
2.67093172417265 0.255758988096285 1.46025521246863
5.01459533436574 7.57542749499979 1.34015811077890
2.73569767615543 6.88908748556040 0.192119669861444
1.00091389784753 5.58422890659010 2.80590390140817
2.69946453261947 0.323264177888152 4.20115866086498
5.14179483994305 7.80873652593879 4.04099310025919
2.94104005010237 6.98181234396442 2.75272901052311
0.814138871380519 5.31750510704614 0.160908871749502
2.84736008532408 0.412844022464322 6.81415082540940
4.94492882192912 7.59897573814538 6.54917211725171
2.82391772646740 6.66833715129069 5.38692323065665
1.06943140937463 5.46242841592009 8.13327286097237
2.79392876125610 0.369394212532213 9.40979944689670
5.20800197916001 7.73668008707603 9.25362875347571
2.77226491805461 7.06193118467765 8.14363665464911
5.13851854447275 0.846264861111475 5.53224392223847
7.47246814328078 4.81558122531201 1.35119534504744
9.15627581228881 3.36521609414701 1.55686802562031
6.68645081369052 2.52693761953540 0.278277630077758
5.33990088716950 1.02106099072376 2.82780122508194
7.76895298364088 5.12678656141908 3.82888361851235
9.07769325543658 3.30220343172736 4.16202822200685
6.77702027648739 2.78618181672045 2.86409262269196
4.89640313583036 0.918706881326107 0.156531803276046
7.44469617327635 4.92691360406804 6.52166977771614
9.10642546189744 3.56000189115027 6.77041887310224
6.54989788616015 2.74244033862651 5.42681350457766
5.42667774368571 0.945526003405030 8.10406053556451
7.81694492653367 5.13177769804004 9.25718116559011
9.23319712353494 3.36333414317192 9.58416423410542
6.76586309159596 2.90156337954008 8.02495249169484
5.15975078190804 5.10238000787949 5.36424163779775
7.60756830831541 8.87476527983699 0.705246180828669
0.864891732849027 7.80925665876179 1.55713372500348
6.88821023086188 6.69519292395294 1.729044247747663E-002
5.86016987988685 5.99655466234611 2.74835386803094
7.38739864801916 0.717235809307340 4.34083447127181
0.803292994436553 7.66817646030265 4.08026670217515
7.58285837345484 7.80338222576903 2.87543516209594
4.97131649419859 4.99748310761040 0.297657978642731
7.40726345863370 0.625920140398493 6.79870855188687
9.57850679041359 7.72587726514372 6.68818907320325
6.96076288636715 6.90439550935492 5.28513926643208
5.98617969200605 5.86496891520435 7.91033458520291
7.58750633159342 0.902601731544100 9.40061594419913
9.49481349042740 7.73009120171239 9.71652834607252
7.48464955674998 7.84827764495925 8.14374307339464
7.13966309785636 8.18268277021116 0.288597726734392
1.23982798616026 4.52129554890725 8.17946603950276
7.84931613800845 1.08388610594099 2.02577332908154
1.39952348586902 8.52958451074803 8.13604645028305
4.66814970763358 4.71496320232512 2.79824873467157
4.67829073342779 4.82222115961138 8.05385736843828
7.37939033868263 7.93934052576848 1.84920776664639
6.72269902904132 8.95579368215427 7.99818062941269
==================================================
Total energy (eV)
--------------------------------------------------
-741.195766236724
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.78079546042488 0.327756536577403 -0.348666088662625
-0.427751113119427 0.425517401812487 -0.377279952759712
0.389531648228251 0.633946528907229 -1.04750382036953
-1.57650878428542 -1.89148492391939 -2.16397596691095
0.669353892094037 2.10578500567751 0.153096143153450
-1.09207191867971 1.16878017480066 0.305286109195319
-0.924989178079517 -0.247974576095636 -0.441158893915088
-0.851400830358337 0.951324270273601 0.963004000485509
0.577750061087358 1.26382897645673 0.780952613984052
-0.646464692551408 -0.488436322636586 -1.57006173214964
1.10679120152201 2.24146004171689 -0.448969781359145
0.318159618015926 0.292614769497180 1.92092388974689
1.16398466546723 -7.412782636727189E-002 -0.992256873062546
0.786985873804525 0.257996439073846 -0.158081011737845
-1.33135860889792 -0.305524153532365 0.214017724312771
-0.502221540706684 0.164911119950957 0.861462474262141
0.913034838443693 0.953115008706972 0.314581293912166
-0.363326681630128 -2.33559309572543 3.42352088270069
0.805593701787986 -1.47598456067424 -1.89168504469465
0.149774623375824 0.136486241331862 -0.612124949014951
0.913415518489185 -1.23396913026224 0.682782867147730
-0.799683430709124 -0.246285892522494 -1.54892471328717
-2.70173852006759 -0.556665264844891 1.87591458911583
1.248302495625028E-002 0.142774134744120 -0.623661410067621
1.95238681240092 -0.360554749029299 -1.27125775166998
0.451350384472595 -0.950027152785861 -0.826212602134046
1.17467496171020 -1.00608718997101 2.39371346039678
0.349645351187288 1.66279312530285 -1.47849107221294
-4.626881029385786E-002 8.833198508912539E-002 0.384328617469471
-1.28478213629871 -1.55851878090021 -0.115320133084151
-0.652321541548999 -1.957160100862840E-002 0.750357944496610
0.507446669970745 -0.472323161220060 -1.50167714472484
0.199246821600149 0.206264352937347 0.792631243632666
0.939952508748567 -8.099014510431189E-002 0.276563597554708
-0.437901716209293 -0.396857000827181 1.24057812471439
-0.623722248435002 0.406723414103423 5.661529955638202E-002
0.749427824082569 0.287192533009058 9.822909766381659E-002
0.860328885681728 -1.41192905659824 -1.31722426833089
-1.15458160910913 0.355428916279293 -0.368109206634436
0.441468583527814 -0.339885754702096 -0.892777793864258
0.913827294565032 0.287391639529012 1.08246994803540
-0.655730930408506 -4.948062051503906E-002 0.460103788744141
-0.416261555278294 -1.74814191329006 2.93654402664935
-8.384121197413796E-002 -0.161944271036825 2.43422684106738
1.86695781227649 0.367740359215096 -1.28362015041087
8.041741828425129E-002 1.807774492045778E-002 -1.19224022603716
-1.27986983678022 0.671572360189617 -0.221327367479321
-0.516916531361762 -1.34293741307927 0.121555658689220
-0.287173397402606 -0.829055413339313 -0.785427847760881
0.512706429973775 -0.261402182514756 1.19442455000454
-5.538459307961804E-002 0.455520295565844 -1.11047418992573
-0.500092516358272 -0.680424532345422 -0.785431218463398
-8.321014590492885E-002 8.755396095985175E-002 -0.656704293738176
-7.751955595085747E-002 0.346489934396399 -0.470661076514305
0.129676339397286 -0.434973118977685 -0.743272028638299
-1.19677578873722 -1.70411264013883 0.692730174416592
7.179762454772734E-002 -5.338581733799697E-002 0.287028519111395
-0.430833180589135 -2.055883099414484E-002 0.728450361805555
0.432360178005787 -0.357672681984390 1.21725014184334
-1.28448602030975 1.95360876932939 2.185011893643158E-002
2.220004874489073E-002 1.17714624457501 -0.560305105918972
-0.364384564587299 -0.827338014365129 -0.813080485039305
-0.849915985389983 0.227045620382237 0.364112533671152
1.28731788867526 -0.636207633961011 -0.630111772841701
-0.393504373449963 -0.209427977128418 -0.262688079062483
-0.271861901262081 0.222723797422251 -0.312057234485327
0.409912355270902 -0.510761791814464 -0.135229062981530
0.289198877490805 0.150335387280541 -0.877946568058213
-0.354737448668854 3.175616855380720E-002 -1.74517356678387
0.162675241535498 0.713417482162387 2.28081734696987
-0.594397562091944 1.52580852741790 0.788967628340245
-0.286328026983709 0.692650633691963 -0.421547087668997
-0.581375927479535 -0.960630327039225 -0.769645668141305
0.510381093985341 0.507268287617387 -0.308897129572650
2.63308768256995 -0.644513825105034 -1.18126739951043
1.89018684495944 -0.226273793924587 0.200517711579631
-0.777223028451240 0.815918444480657 0.537019513553083
-0.194243091404245 -0.529285013444212 -0.659944934874112
-0.782304501269581 1.63644630080487 -0.560826312044501
1.24155076317126 0.341292902450454 1.28012861814499
-0.646652726973650 0.478539158752437 0.353912515557183
1.16205556581829 0.704119706525098 2.18311201356199
-0.354519274277253 -0.780132794799207 -1.85155370556984
-0.502064389869515 0.604385786626836 1.40207422961003
-0.872903605474963 -1.22690209028700 -1.61054824567488
0.950482856443410 -0.267040908242499 -0.270640783238700
5.650192643278693E-003 0.784785213378152 0.539151318047385
0.659169243662044 -0.699121347634876 -1.15815873326883
1.33790681533046 1.65861706955907 -0.148442119968082
0.858323802542393 0.526085711349280 -7.555821262685140E-002
-5.358921306043373E-002 0.492842657998313 -1.45900950431266
1.74684129642461 1.67858023039729 2.36088565346274
-0.353313330082623 1.02045390804269 0.883868384544657
-0.668575044872901 -0.673500941344524 0.171123666940819
0.130099439895009 0.296740898830877 0.200812170374219
-9.610185270623468E-002 -1.11174247142932 0.921202944148956
-1.52510417413152 -1.93774710933056 -1.82185929009614
0.564344786914975 -1.41389158145063 0.129125226982243
-0.813327500025638 0.448103641266236 -0.704628453571560
5.905872058785352E-002 0.116463888161223 0.138347741352516
-0.719069800054240 -0.471130356066634 0.133506680807313
0.696793043239774 0.969512470670715 0.491440580528637
0.142922629105349 0.253090763529005 1.53225897668383
-7.248713025385906E-002 -0.123046454038302 -1.512748020395397E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.238461788054852 7.12482945121415 28.7558050677799
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.97509707595787 28.1372492890058 0.802346970656742
**************************************************
Configuration num. 513
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161952556846151
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97790042896950 0.340417150135934 6.016594994964301E-002
0.824670175057992 8.96456102707541 -9.249003452999673E-002
6.273259069651912E-002 6.799209800038727E-002 10.6150880189484
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84555201346450 3.88303598582649 0.163930251793209
1.46166003133045 1.66061415901265 1.51497251708828
3.64380488433240 3.78308449950362 2.77458561548127
1.49099011041376 1.72832867785438 4.10939738501740
3.89401666669126 3.92670631722572 5.40506370020961
1.65964725091346 1.79479944087090 6.79308198227660
3.84511437577244 3.74422412376918 8.07228785230316
1.59463487558132 1.81446492025491 9.48448760786982
4.45415984106965 8.63407095405814 -8.456684753420724E-003
1.90547412592572 6.04842674923351 1.47344620074788
4.01688336926918 8.17122977669133 2.77507649129418
1.84598251769853 6.14038658172609 4.12775030090860
4.68441639669044 8.73410049286946 5.35413843020351
1.90579470947303 6.06619684269728 6.63412772930259
4.02774614650628 8.20252518753972 7.94212108093569
1.94228738718174 6.13550600698876 9.55462830728242
8.61852809633822 4.37836165127099 0.105753555393908
5.74359074177832 1.87523242526123 1.46447129503916
8.07260912731247 3.81786984571076 2.73308991444935
5.89907244784617 1.86038237537070 4.15408363618509
8.59846089657199 4.52698910732195 5.28109630393293
6.06431845784074 1.90471560765064 6.70796328357659
8.01573436608504 3.97318541533603 7.96350372169981
6.07226532518957 1.85342072865221 9.47276450874343
9.15810695756325 8.95978201222175 9.616959408484727E-002
5.93572365616906 5.91592144737211 1.10456161832375
9.08278198205298 9.10911698618343 2.87835010403157
6.77433102537584 6.72227010122783 3.77185984999417
9.26473559993269 9.00253479708359 5.47711412772867
5.99204659311430 6.02684334142131 6.32703690810000
9.04564892495105 8.63078654064553 8.05442743562701
6.73074285856064 6.71099197579859 9.02101023371553
0.717021160493935 0.853413262158112 5.54295883435558
2.81222852897835 4.52003526259181 1.36643722070960
4.41399691186887 2.94485358571378 1.48121219332475
2.42472315147045 2.32880683146093 0.208494259561425
0.765439882078127 0.858048707539973 2.93553719111186
2.84610196292205 4.53333289676329 4.12336249758315
4.43054439523404 2.82076974823670 4.11785945234469
2.32601387376181 2.43052541263571 2.79190952403534
0.758882308283423 0.729755227820255 0.176921961381505
2.90231790779675 4.58190075668713 6.69557443929194
4.54329513775629 2.94269669785976 6.75662321329861
2.33147448427523 2.52678755462175 5.42561843510239
0.781084118804445 1.40901654829565 8.06343522485141
2.89704731261880 4.65426885258146 9.47614800813865
4.64236836284926 3.01541614727031 9.41476915249453
2.54516922758547 2.62733226910633 8.12570584672413
0.744727283086429 5.39782711226496 5.33869521725457
2.79269677403144 0.256598085500969 1.55495787449385
5.05291098199770 7.53584718638791 1.19037314138407
2.72093697805555 6.76937219709452 0.160850988545789
0.972777043509294 5.55943589869456 2.76484798948719
2.72657200142318 0.332213480575685 4.25298752807152
5.15197869009951 7.73291292991157 3.94955188578010
2.87128291300998 6.94062980001008 2.73531590567956
0.786596196370286 5.26631286368125 6.406167304070112E-002
2.78745388737608 0.351441047296960 6.78739670575472
4.99899514073992 7.56705652759142 6.55806584328791
2.75622519706779 6.79480327168385 5.38410767093016
1.12567527084629 5.45286269685510 8.04168642366212
2.71766479418320 0.309114177748370 9.34171700742001
5.18481183421475 7.83097972824701 9.27666495972255
2.82080175116957 6.96432901615008 8.12559209490468
5.12999595093160 0.887868372974599 5.55164826539587
7.45971802478192 4.84003044232546 1.33892024572435
9.14298789188054 3.28920039862472 1.54168621449853
6.65138211207689 2.56329805544729 0.134592772111303
5.35455234360803 1.02853640778294 2.72676225377966
7.77649379120002 5.13517132658571 3.92342385681156
8.99785693318253 3.27745666953269 4.13912000258390
6.72900043301708 2.82412374314711 2.71451537826902
4.87135888169410 0.926826840823327 0.177658925274803
7.46523952285136 4.96787604861519 6.58580684405906
9.18305301363559 3.51539390206404 6.76326024950995
6.66341324288201 2.77770739747046 5.42074988888833
5.44580789031360 1.00805495917238 8.12040315100406
7.90662575607652 5.13483857054455 9.20001050178428
9.24493221529958 3.39168474538722 9.58575242195279
6.80208007852722 2.87378685962661 8.08254152822045
5.17397735761771 5.07707463177415 5.32756361956277
7.61853081398959 8.81016047630925 0.711494249700680
0.786399852538502 7.73946585188585 1.45396606575452
6.83963625648176 6.84102371468299 4.931766096516116E-002
5.84422141842545 5.89877475892428 2.67280196642852
7.33964706478395 0.759852764424956 4.26444260991690
0.779681433344290 7.76284889652912 4.05726581820380
7.65689459794716 7.70401451052386 2.82629174243865
4.99050095991743 5.08159031141562 0.200813061272861
7.41476567574871 0.688229427407429 6.87077713328650
9.55743449495616 7.80420780341971 6.54508848028682
7.05803590211124 6.97723525877872 5.35227441066849
5.92592233322450 6.00847998397994 7.94314904985703
7.57446019770807 0.716658904801589 9.39751113302590
9.53468136528091 7.77231577391015 9.69843355380026
7.58310726713784 7.77391425558778 8.07413248413870
7.20427922154395 7.98385580502568 0.321399859423670
1.19089774121107 4.49013729453895 8.03806744750925
7.66783533824993 1.17566960142295 1.98415020332037
1.46988742058077 8.49456735913387 7.97400059396773
4.67503542215991 4.68528799347592 2.79515405243392
4.76732876890255 4.78713465529765 8.20622123593369
7.39318470005638 8.19792216903205 1.85716298120537
6.75000540375076 9.00232273367466 7.98438368899954
==================================================
Total energy (eV)
--------------------------------------------------
-740.720299717203
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.04543487376731 -0.265256312373019 -2.40653332089377
1.84137161844958 -0.343566836184453 -0.853732878814933
-1.23929118398810 -1.12193654237241 0.630067604070861
1.40847856992535 0.511211553748582 3.52785216858783
-0.313877295957668 -0.383369580784802 -0.200569365219315
-0.291779746985473 0.620424232002557 -1.250664748603708E-002
-1.30360696721157 1.18582146642866 1.30041612161565
-4.809220129920962E-002 6.207561249920460E-002 -2.06849394684972
1.68748464462829 0.896196552645527 1.35820038573622
-0.803679821354737 1.18583489811335 -7.264712605860209E-002
0.440169446087772 -0.145629408664609 -1.93275683445669
-0.173942853620335 -0.191844572146310 -2.51283685304107
-0.690222196314864 0.607303777963975 -0.681316373668265
0.603796428283320 0.863240677092451 0.539427485371197
-0.665999017019783 -0.929802455170751 1.47931939703178
-0.406610007330442 7.376517115517954E-002 -1.59934857687950
-1.936069679618058E-002 1.27658720447834 0.415905392167788
-3.081297500568070E-002 1.31152744720371 -2.92201344898954
-1.43282610775917 1.79717134930353 0.217971049421628
0.560475851223774 0.420623211619513 -1.02099639231088
-0.554019916833951 -0.948678027712272 2.27744066656940
-0.127741005426074 0.334870734574763 0.774341715337194
0.864778938082838 6.529898815745719E-002 -0.757146790016797
-0.985343886778005 5.671603317436933E-002 0.114154011818741
1.39517272298344 -1.11692848687008 0.881150036712371
0.858637404272840 1.85892463413676 0.234619780577826
0.528434708282245 -2.73119892913906 -1.98024275069318
-0.767162248357551 -0.760463496499222 -1.35849800485339
-0.968329451710327 1.76172143124718 -0.402433453265820
2.03847426318902 0.840984879109796 -9.090515845506238E-002
-0.426852914751723 0.306315752717401 0.962665072157248
2.03058419973963 1.84567729074712 2.33795507943862
-0.606526898017722 0.653100939086133 -0.585894864365335
-0.726688916929137 1.11919994877811 1.58081170555508
1.01368297736353 -0.735553361983092 -0.905195388318657
-1.26006935259400 0.286793902856095 -0.496695475998348
-2.14676199367577 -1.20381568432497 -1.99470735854349
-0.436404814140254 1.44951880927194 0.520508669412273
0.496936721238129 0.755058888506296 0.742199848894631
0.192003744558332 1.15442730660293 0.218827218640247
-2.03415373032301 0.635746926496814 0.159418114183482
0.137632641506718 1.38230136672712 -0.657831389239355
1.20077937157339 -0.697255898582100 -1.29753738666207
-0.539267004787953 -0.474025931833265 -0.189351949462391
-1.40678938133029 -1.80767104655989 1.64406181318466
0.754960232608845 -0.314765113027652 0.302012399614237
0.313758644721353 -0.863088030939358 1.50399066995490
0.254928602730289 7.632246175499036E-002 2.656928590022849E-002
1.74481717415380 4.306734701163435E-002 0.246383353246571
-1.09857619788983 0.500479864652890 4.526483328478181E-002
-1.54745387626709 0.425103181064931 1.64884896448394
1.910775995213589E-002 0.174360084000959 0.372120180934193
0.650356305796027 -0.282078954532397 0.311062472648333
0.845871368931825 -0.899181728236479 -1.30121234192203
0.600153328891549 0.534739128088464 1.05281858501347
0.407414513048405 -0.369452116557878 0.993976776687235
0.276353550119801 -3.059771310509901E-002 1.85924292395281
0.856081614065277 -0.127753732509965 0.167860178104748
-0.451071835048347 0.249593619968765 7.796173689493568E-002
-0.591703887359306 -0.511937717466792 -7.973823092832658E-003
-1.08167377501669 1.02935107881596 0.111481265088534
-0.401871235088176 0.451828095095513 0.910696281735610
0.114647252886892 -0.843344360995196 -1.88278808836792
0.843343115105997 -0.100304601457439 -1.24225614293288
0.222069377472539 -0.680334199438370 -0.995887167839336
1.42331628842538 -0.729075291084973 -1.25205228654456
0.440581432042081 -1.496941291413066E-002 -0.587875560328995
0.283261790409947 -0.277673495856392 2.22655277723228
-0.816091334777167 -2.11433182240371 3.02632972984628
-0.808398127194320 -0.431931671524904 -0.758050591547654
1.08620713236739 -0.139472288731678 7.462119380431026E-003
0.166773811361411 0.675248515010882 1.21852958862750
7.923035153023995E-002 -0.163290432681204 -1.40703411947766
0.696189470149817 -0.660509998895884 -0.459359993487791
-0.291262430847394 1.30020519159456 -0.419696998366732
-0.551539622992176 -1.00424996795961 -0.407849990948674
-0.649066568051876 -1.51136781285925 -0.463218809624359
-1.82134580597339 0.489806166804643 0.193019912854680
-0.194105001031232 -0.306726996812610 -0.459091750248755
7.338550340740133E-002 -0.265446977966727 0.218576101920774
-1.13805676921172 -4.409957130274525E-002 0.474935628112129
0.360597056011582 1.50336607027376 1.87085233921875
-0.109195768290051 1.31673165218475 0.505763340754711
1.00075064993556 -2.92576982753453 -2.37355958279856
1.24028220323442 0.769843544703162 2.10430958251071
0.918868975010097 0.104676703299615 1.28796473655363
0.671998595943320 -0.412014268518806 0.681644789181288
0.247111804612952 0.845479831698813 -0.573597432209831
-0.208202280734104 -0.959175580343768 -1.07579896494451
1.04599072567035 0.500518094534233 -2.18124155788447
0.593118343486077 -2.18843300263215 0.561745417652730
-1.08954608896032 -0.190900035090799 0.332963649352164
-1.57310946525529 -1.79674695282828 -1.73939147958898
-0.372406666128979 2.27754282805369 0.260041175664253
1.33147799364044 -1.65875866744168 -1.64917860831713
-1.14357516223065 -0.946705883278950 1.02101443536528
-0.608391609199690 -0.316873034731345 -0.777051841021353
0.315724053320416 -0.997425112182091 0.110313300888480
1.09998387094996 -0.824335716458745 0.567149721148825
-0.158943524290492 0.443373976965018 0.488351193897126
0.355318834510549 0.573036001390086 0.241576024768521
-0.328319711997090 0.200838812991570 -0.558796090159414
0.277416433678823 -0.331253361742149 0.518381129997451
-0.408413978415504 0.269429844503008 0.134184552828950
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.28222492790511 21.6168015001026 29.6977221069595
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.5888527191406 26.8091254205069 -4.23580456050625
**************************************************
Configuration num. 514
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161952556846151
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99566092297637 0.343195477591843 5.893022323350504E-002
0.822097489580702 8.93538002422724 -7.118575113140650E-002
6.274466045117662E-002 6.800517968460165E-002 10.6171303625951
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87793098252941 3.89544192983634 0.104664212736374
1.48081320438538 1.69452224811564 1.45540123665900
3.55702306502743 3.74470024912486 2.78897376759599
1.54975413499540 1.71147198990779 4.10418753424482
3.90718922352446 3.93122239431053 5.33300208952428
1.59828678557199 1.80875842445338 6.82538909407472
3.88614895179277 3.80233146771450 8.04593103052541
1.55513424828026 1.78660759890508 9.42245869405913
4.55104651562018 8.67711312905671 6.821378767630344E-002
1.91582323796257 6.04824203378836 1.46025678455217
3.96622587778656 8.05654436638531 2.72210243183518
1.72647245729820 6.14320366718574 4.06327989259397
4.75066456678661 8.71662617690426 5.27606675606837
1.92609369716263 6.25226557665217 6.67347824237293
3.90185032728584 8.16239971552002 8.02070281421140
1.95319851267406 6.08496671059587 9.48949375148037
8.69172223587869 4.49800707697881 5.076080516041644E-002
5.75596533892647 1.83116997521061 1.44105303532267
8.01624115433576 3.90000087561066 2.71423186855030
5.95897538892302 1.82621814665097 4.09421442422127
8.65348899115339 4.46028753490085 5.28353736617910
6.07035838386642 1.84602280632064 6.64068801633892
8.10300000911147 3.94546257119276 8.05263874737831
6.06374910486144 1.96115931763837 9.52233343077577
9.24880931019308 8.86013413587166 3.839550171145328E-002
5.96144113731896 5.85122514303262 1.07422604367270
9.19331805702832 8.92164752925663 2.82173283805422
6.73689856803378 6.73828150066135 3.82755068353435
9.25847154804801 9.05729084875999 5.48167777603429
6.05357425053673 6.08467867632885 6.39222006951919
9.06681068832955 8.55778787377229 8.11076905352161
6.71469871860006 6.68020461883506 9.03370009566978
0.690715639050512 0.895198341960954 5.56181599512625
2.87234738836975 4.55328412900023 1.41526870370353
4.50162713021195 2.87661094483148 1.40044607669133
2.32855395090638 2.39838188857485 0.147078987117700
0.772130789249208 0.854954170479239 2.82444935609000
2.77876703498199 4.59084384760551 4.10038758079430
4.45521773479663 2.92005372476428 4.11427819997062
2.44763644961334 2.45448510683111 2.70082089782694
0.474096155581648 0.870289648626534 0.146676957406395
2.97163138331491 4.67701031709795 6.71615792102315
4.64405041637887 2.92369642372135 6.71573959884817
2.27454920679438 2.50011845023145 5.41107634792191
0.674764472829434 1.41173279391334 8.12120116136560
2.82447799402892 4.56507862569500 9.45069087384444
4.70115439976114 2.97443767870477 9.42038273188413
2.59493068694301 2.56357117273726 8.09068518491367
0.813370480936933 5.24786792986119 5.21917424488118
2.68485587036475 0.287933980866593 1.49127166979156
4.92624349587537 7.53382894522471 1.32063162489185
2.69896754378261 6.75727416975469 0.129948497898527
0.939849753073366 5.62945665472539 2.66867576269746
2.78354272574349 0.311546719375950 4.11889627870301
5.21439605954780 7.65972665985524 3.94278061501432
2.91379196434704 6.82924552542163 2.75554928756313
0.851580960252725 5.26434911651596 0.206381195642842
2.76838823997030 0.422918441164080 6.81241242331148
5.00663982513774 7.60561585235940 6.63549420341773
2.66053953918714 6.86989274277234 5.31170219473524
1.04067688724983 5.40654986454867 8.07275461626581
2.70155800456424 0.342109916996344 9.41527215474899
5.09312674552434 7.91041831485668 9.27822658725634
2.85816101643399 6.86096179628347 8.17457930978665
5.25680237947362 0.841864697002310 5.42710547477350
7.47939677349909 4.81131357221050 1.26563846932462
9.13139371087338 3.35461373226999 1.51696697271133
6.73000530691046 2.40924541386409 0.287384344165614
5.34997931757372 0.875969258998967 2.76325351500944
7.68155837003055 5.07566686091305 3.94387468398144
9.16449165761951 3.27939187501217 4.03870618516970
6.69602246236221 2.81095143951708 2.78967720402617
4.92396768751335 0.883734638151687 7.169976576535546E-002
7.45800335642437 4.97383760859346 6.58755459816790
9.29668912024018 3.66111916771166 6.79125530106343
6.74761751557485 2.70820604002248 5.35740380081897
5.45406450572643 0.934100731536284 8.13314365602256
7.76879330939704 5.15499908791138 9.27211235697446
9.16468978169433 3.49437133166145 9.46423545387944
6.88974166117489 2.79131457263858 8.13999992660532
5.15793239087412 5.09155447767643 5.49800547685620
7.62108122812418 8.92499060623698 0.710200232197789
0.801389512287750 7.66311807231739 1.37232109149262
6.83578567427679 6.75279239641833 9.932688822042360E-003
6.00124527821726 5.81912348288894 2.65239887471157
7.55184174057924 0.752058894109078 4.34482985489508
0.881185635890787 7.69779134751066 4.09809650149081
7.81311390418136 7.65462936748934 2.88743410941505
5.01569216331063 5.08520408943538 4.739619422924721E-002
7.44240689660881 0.613756788155200 6.84111792757461
9.54731084759496 7.72364414921135 6.60766822206503
7.01879786772482 6.98688982656415 5.37133870053495
5.86058979720781 5.94156133972663 8.03216422548081
7.67833450438046 0.733742444722704 9.33770459346844
9.70695570122254 7.69430193735043 9.59835753957569
7.69283293810020 7.60629289796650 8.18911920135994
7.12155662642985 8.21258673378887 0.257638062609434
1.30642921789718 4.48331394826990 7.92353001756609
7.61168122721574 0.896075231330575 2.03960902538997
1.45744830920589 8.58984915055418 8.00606348500103
4.68457498402911 4.60643739261448 2.76526447716265
4.76423144964298 4.77124001366489 8.28819160705442
7.50072326882905 7.93726158619945 2.01620855618327
6.69854791300330 8.97155303596596 8.00768476637498
==================================================
Total energy (eV)
--------------------------------------------------
-741.216592538174
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.45579630368845 -0.774133524128484 -3.549043565896319E-002
-0.182212286459845 -0.244659208848385 -0.367171969166704
1.53885965160220 0.841547626520293 -0.491949323887571
-0.415957026150454 0.131522598932057 0.551356650982470
-0.570713073599866 1.58484317810901 2.05397734257216
0.260796855934045 0.486124962793918 -0.355405781113257
-3.02718812323618 -2.18321641120154 -0.503216072960454
0.803926709423666 0.446789892008687 0.215022274143090
-1.31582235282599 0.329173344081199 -0.319954044216009
0.298135294374437 0.781476064046346 -1.68431547852274
1.67173829312413 1.57481945710956 -1.42610189739288
1.19069280880232 -0.780903248582353 -9.973357994087272E-002
-1.41077460138482 -0.223935604280731 1.61462855921784
-5.613672665128799E-002 -1.81321013490405 -0.630428837485207
1.71341559087474 1.87106811840920 0.313095778501745
-0.249596554271957 -0.281987677632894 1.01076989759893
-1.66988876905728 -0.625869891103751 1.46950478503589
-0.103976852423480 -1.75505107211202 1.07060516111218
1.434824291252410E-002 -0.461173726005343 -0.447016477747864
1.01104994466098 0.869278137164268 -0.954681608562459
-1.23921211147089 -0.566387214190859 1.49516103889675
0.625871551426467 0.806689375560205 2.30248136292637
-0.180116039026713 0.793489862638828 -0.786743328702316
0.563735045885351 -2.14132532167741 -1.80576470255198
-1.60038872214355 0.219179007739485 0.429552122990946
0.602586256071299 0.744099135636088 -3.321080344426165E-002
-8.430910986687215E-002 1.098630397950945E-002 0.694593885284389
-0.199459917225660 -1.73730739131643 -2.73150084025052
0.807454583587539 -0.999395534703648 1.11662268773508
0.369322726902778 -1.07438989697254 1.03269569282047
-0.561076570309547 0.786714826276815 -0.306604793491826
1.93259280701822 0.708552892215565 2.41804081197360
5.946167601528152E-002 0.205983429444278 -0.601010409241345
-0.259379329122001 0.361848663941731 -0.569950423379554
-1.48855556025809 1.43737672269626 -0.405258667770896
-0.942153037644256 -0.269936928408848 -0.586670871788958
-0.567043215697507 -0.250703137558102 0.213945776930140
1.22377632422194 -1.753089948141057E-002 0.211440148888721
0.848515586411195 -1.43075582939498 0.449618245839047
-1.92501902195992 -0.815004272871575 1.46245276399565
1.88117820337065 1.12511296885094 0.454069125918296
-0.123028017790907 0.170436645901437 -0.641303530060145
-0.237997989769256 -1.923648136487407E-002 -0.324784143127490
1.11068856926142 0.311253624524314 8.956842252167810E-002
-0.234921256638669 -0.298906295040918 -1.27033450558466
1.55855510650760 5.345562375304935E-002 0.554954682087461
-0.818153810808281 0.348612685880915 0.914096805900016
-0.281077283358847 0.686668906922233 0.150708527597585
0.599705994329935 1.89989087888618 1.14562841114376
0.126941965324229 -0.177847790221922 -0.310435048735574
0.677277573272475 -0.309402339672135 -0.177922154340466
0.493656454360403 -0.526260937425564 6.983333062682069E-002
-0.627884783168099 -1.26610561034967 1.68606542120118
0.666209630296626 -0.672563441726896 0.271466447300591
-0.688269448725074 0.756922717513908 0.333278424605191
-0.529013052354083 -4.889668223778817E-002 0.334625090587790
0.211391282903100 0.480612653468264 -0.817138977586129
0.882295917746940 -1.41949879404641 -0.136761161587259
-0.459024650195272 0.447291869301109 -0.998163105979978
0.612427664734012 -0.818579171444217 1.29974528700582
0.254403600614717 1.33496832543810 -0.689817366715708
-2.40751289440062 1.17349869588207 0.308116749738147
1.93511241295896 -2.91421629460347 -1.04020946046225
0.102039897496561 0.329387753413598 -2.15101885824253
-1.22193175080158 -0.865628989167766 -0.228792073665256
0.295778474585025 -0.191532598557115 -0.675932008028387
0.957076423036735 -0.250201226787903 -0.406959824480491
0.739111884589409 1.32117568285184 -1.21081068915790
0.274603793268978 1.03525125097202 0.776655131162663
0.943421163231865 -0.715165595589090 0.450682026090382
-0.896252639381182 1.03216475047266 0.854179903511719
0.649006159335526 7.352044520255957E-002 7.602618420629101E-002
-0.442866602806639 0.456492033240190 0.362087067725145
1.50323364400286 -1.17986010089026 0.166041632723896
-0.724825066185868 -0.785445726084247 -0.122044642149963
-0.783898407732905 -0.462905893889887 0.672161439144193
-0.543403788015609 1.24441185364783 -0.911632814699350
-0.274964983582884 -0.165559742049497 -0.411025477634852
0.974599806356761 -0.389499456040772 0.390691470615701
-3.625169547156730E-002 0.632621174388022 -0.485658221244832
-0.835815656202318 0.290060801425550 -0.897877557123244
1.74398152144325 -1.62794960336060 0.511545785369789
0.361745847433569 0.781736351490195 0.860904250680283
0.158551146094029 0.857743663423957 0.722278128918897
-0.197610832913001 1.72786414816511 1.29503943957529
-1.37529489220194 0.192853530959057 -2.26141832490873
-0.325626313543556 0.298737808955289 -0.459890384162840
-0.352111709735563 -0.766960514787119 1.71577437410811
6.689454010981304E-002 -0.205998324835687 0.438065305421452
-6.779096204401903E-002 0.970720840500536 -1.12494466206574
0.982339759115783 -1.12665984016056 -0.751268053367385
0.310020299188657 0.737811510557364 0.770159700749093
-1.65924331062413 -0.888233386874806 -3.36484578577681
-0.595030125386392 0.262676353604786 0.763084407499551
-0.228913622037983 -0.503993800998355 -0.194199563129219
-1.08642047365966 0.148685825804366 -0.239962005334630
-0.301999236401410 -0.189656894633396 -0.322450953994828
0.275235594078188 -0.663680582314555 -9.139364009273444E-002
1.11150046073390 0.412243709758179 0.945698152586451
8.577542571433359E-002 -0.427158865666942 -0.236760171835382
-0.236737624000306 0.229403190441732 7.621591519455376E-002
0.847488609163387 1.30274165498969 -0.111092532460558
-0.938204240953657 0.493509328375573 -1.66223703611695
0.105317913469618 -0.275796501346902 0.326965071759498
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.58723977004730 35.9840999777973 21.6831537895069
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.8446040986617 21.6096237583874 3.77545384442670
**************************************************
Configuration num. 515
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161952556846151
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02478017179853 0.342975606058393 4.556942448715649E-002
0.823229339201373 8.94232794679541 2.135130105739224E-002
6.295238082336514E-002 6.823031535564350E-002 10.6522790789102
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80136668172713 3.88534929000309 0.181799447929698
1.42920226185094 1.78258768657483 1.56248927318492
3.58111641778226 3.82363003670964 2.75197192811686
1.57934984392839 1.77402188389956 4.16943371844338
4.09279517282745 4.06064041043710 5.50698633892169
1.65519348195772 1.75044975010440 6.85080872096545
3.83594075225199 3.76540262908776 8.14422082891531
1.50698538337514 1.90342632926797 9.43683878509807
4.51188714786159 8.71981677859072 10.6763865182904
1.88792345503852 6.23580572441172 1.48951450094785
4.01210010420751 8.20411969879794 2.80050220578602
1.95093305396380 6.10833338714391 4.05336441661470
4.60157115263505 8.79462629865880 5.44826149044701
1.96677077872429 6.04808188272163 6.61068800605352
4.00106469383091 8.20418588121255 8.05338377141791
1.91186210854130 6.15937873262059 9.48430055527190
8.63933005883655 4.48709496415942 0.109504771914349
5.68054789136235 1.81243140078813 1.44155564757156
8.04806795785020 3.87411712648755 2.78101942431298
5.91096758890925 1.88960354818858 4.14407756357391
8.70322869482820 4.39520058269358 5.34876989908743
6.08505494399200 1.82680701498494 6.62399434933574
8.10939159466637 4.00040063561020 7.96107198090065
6.09568454223528 1.91617647322924 9.42494132972945
9.18009754076107 8.92533462978009 0.163410063408318
5.85977443703945 6.04353318779599 1.21473139533450
9.15555779008439 8.89481452861263 2.95220435690572
6.73777524797496 6.71167292623665 3.90163683411712
9.29631808089161 8.96987178461703 5.50905817701660
6.10394272402786 6.24882506162536 6.40713801912040
8.98267322450504 8.62093514550970 8.16315838687467
6.80916686138402 6.64226566316800 9.15580921764571
0.771300235399254 0.764660388750919 5.55117279083880
2.86597644695267 4.66435401185943 1.34425627945430
4.39812938412043 2.88982391840554 1.45312565330530
2.18200374591473 2.46858118267550 0.153836865284440
0.840150859027676 0.878840034267116 2.89882270822815
2.99037062271898 4.67385068462397 4.12315979521850
4.52937224224763 2.84646945834843 4.24322331247368
2.37899171315573 2.52284800135862 2.82154967364310
0.442174522542476 0.928375147849567 0.193658211836967
2.92307503617326 4.57996556093200 6.70869304365006
4.59836720519368 2.96481067168871 6.72566370796579
2.27210449962174 2.54680008815435 5.47580322211737
0.712920444798564 1.36453758542348 8.10860513228715
2.97257421753855 4.70160408706883 9.49775598433470
4.63568951573816 2.99854260166609 9.43824099229980
2.50130982797810 2.65680169122346 8.24073287417446
0.912626833475818 5.26375142523285 5.29657358125858
2.81347810961345 0.346767990235268 1.50195001702215
4.94816641072901 7.56793040606890 1.31618906551317
2.74614365121157 6.75353134779005 9.704642423301989E-002
1.00138658476750 5.64077287043872 2.76089350329232
2.83918627202020 0.386237153278541 4.20628260556670
5.19268962184353 7.83878879414057 3.99795717162021
2.91519101667420 6.94068261245784 2.77036637985655
0.792463150292299 5.31943042715913 0.160257177578898
2.82074131114222 0.444611824084867 6.72783361540917
5.06931401721746 7.68569465487708 6.75182390275979
2.83283636083861 6.84661640901577 5.37713517088706
1.08861789505990 5.27458866298054 8.14568537449327
2.65645660304490 0.356156943817435 9.32474129804145
5.12584095336567 7.73621180864030 9.29918871115085
2.84711986545914 6.90420879892385 8.05096000498165
5.16290856898634 0.823319587253166 5.48819018878375
7.64432366099732 4.82824507142831 1.39359817699755
9.28869987289251 3.38866356356805 1.56845377164362
6.62643529471509 2.47026166343086 0.214118783759197
5.34064017522624 0.968789194615744 2.80507869842130
7.70338932603180 4.98583934640787 3.98565423163091
9.13039885082642 3.24472715071535 4.11020864537354
6.77932605622679 2.75959460231374 2.76723207136157
4.82265194123441 0.832885337750308 7.213811775083195E-002
7.59010399160267 4.92872475531527 6.55319892403381
9.30169750735733 3.59970730392388 6.77143518031101
6.69181766219602 2.71304453007056 5.42208515825550
5.45396519923769 1.00870159727400 8.08711692495388
7.67830709646631 5.14486630504348 9.28265760828583
9.07160052703790 3.47585309745407 9.45293064216088
6.89742312578554 2.86700870251746 8.15321738653942
5.23472770633093 5.29775089085979 5.37786259436318
7.67333969055362 8.83482129531268 0.892195674010084
0.921775106057307 7.74350497663283 1.49365500066099
6.96044423574423 6.77118597776130 0.143977634248969
5.89064317088542 5.93500881295894 2.75171816569459
7.47536324180707 0.723947310553852 4.25523133446375
0.928257584704087 7.70148636030249 4.09589949012624
7.83409810274797 7.65465363649561 2.92348486127141
5.03867791098875 5.07395542266108 0.211208561656322
7.47628391295687 0.805441060621404 6.78346239567839
9.61086547122500 7.73249680077418 6.56297170245976
7.15937200710084 7.05293096051609 5.42428243415552
6.02150040090414 5.89496918579114 8.00327734660607
7.61844185073738 0.755821972645139 9.39006342209944
9.49962198932023 7.68495166359738 9.67094874172813
7.48041711785344 7.81061318073382 8.15016714949545
7.20783398975185 8.20616690072078 0.360330148419582
1.30902281243540 4.30238094292043 8.13071045365464
7.83150368345239 0.970018787119560 2.09224580819140
1.32170386538864 8.38246660761548 8.16952179256637
4.72274626652701 4.69256794216305 2.79003802842176
4.70261811917340 4.84503989540542 8.30191190316096
7.60583737228395 8.04845258826377 2.05394132559860
6.80484809736365 8.98185645398874 8.02888363777636
==================================================
Total energy (eV)
--------------------------------------------------
-741.305339087066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.447107285039151 1.19994190148887 -2.58555040954856
5.713497643102392E-002 -1.19590745673167 -1.57761242062136
1.19380717606723 -0.131971904443506 0.977179167161805
-1.02639103952986 -1.34254012283386 0.836751641567018
-0.971044769038550 -0.658850316842975 -2.27779513925068
-1.30322409445913 1.17959035348133 -1.69790211982119
-0.514802948839383 0.821829494752358 0.100169978431207
-1.37546765429663 -0.750086463532105 0.950868266752343
-1.871167627970327E-002 -0.446332246499867 0.553117066250539
-0.664220400167911 -0.863678419404187 -1.71440956048889
1.20059473346858 0.617623457455150 -0.754815775228394
-0.488091885135509 0.387826764831554 0.918165521861721
1.95613359538799 -0.883033995580045 -0.229838937527552
-0.768261834517579 0.674647642276868 3.935698751068251E-003
5.082793179305195E-002 -0.610263596183497 0.881828795067335
6.095701999642059E-002 -1.14721416057524 1.37293082172943
0.695519207726773 8.631382460326927E-002 -0.117498597614726
0.426766615526178 -3.286356685470543E-002 -0.869549093053632
0.824959227436429 -0.937374795562779 -1.77715841898666
1.46430640580034 -0.411793289405232 -1.46356549021679
0.286795120580546 1.08229400124861 -5.943607539851709E-003
-0.648716465842268 0.504364246423054 2.74692345984432
-0.799457206499064 0.219705016202006 1.05883059824894
0.110910673971917 0.488145521331677 0.640065937664092
1.68197686252148 -7.933403042655188E-002 -0.559564674035375
-6.355820501353343E-002 -9.292731796321259E-002 -4.00746754859369
1.40039651948800 3.764212809035156E-002 0.307944029388750
0.315082935015271 0.282827757716001 -2.25365384048396
0.463488042310231 1.49248403032664 -0.128488851774716
0.480930294226212 -1.77553568617088 2.08009465697448
-0.620837036276281 0.391384582696408 -0.474389939906603
-0.518725032042803 -7.172988232841904E-003 0.639941947190946
-0.687942822776070 1.14810687881338 -0.288173624056518
-0.638157152378485 -0.414347771297602 2.39582100212673
-0.575163488876195 5.707647433058900E-002 -0.589513021468120
1.10108459936335 3.762859959423459E-002 -0.111538368537200
-0.898519210747680 -0.401401511776507 -0.209818404032070
-0.120051893227057 -2.978216224348730E-002 0.809659518720450
-1.24740271347526 2.38856560319517 -0.354439931586670
0.411129983451264 0.976976816298910 0.277987487703463
0.948428202378211 -0.248921824981771 -0.322827474938935
0.961999611426287 1.02852441906151 -0.299065500359410
0.455523265658448 -2.557388955930948E-002 1.00401270362387
0.299589527937036 -0.266238103722950 0.217803888968386
-0.384456020565222 -1.10650379026541 -0.206650113875958
-0.325057812301972 -0.554786961307889 0.501241114172984
0.413423993465088 -0.884461532152412 1.66478561504630
0.217974843199412 0.214069606197636 -1.79652905216737
0.103491974943682 0.496469385122819 0.449238001600229
-1.59507453299178 0.742137592858898 -0.563459201728227
0.325049023256065 -0.762142600081584 0.173829959094534
-0.563419714194833 1.26189659293897 -0.214394309633253
0.425662539647133 -1.13650272987327 0.168946911732289
-1.82877966200645 0.738742300755998 -2.10355948937659
1.22660666133984 -1.55197216010921 1.01400803048961
1.04532325963789 0.415200271459778 0.330159775264826
0.440423884272500 -0.235841047786415 -0.334201414850175
0.384269329429513 -0.804027549648843 2.24303344668971
-0.379739168172854 -8.593421854571824E-002 -1.74924692267465
-0.844818519917617 -1.13957784488686 0.462383444004686
-8.698435525455023E-002 1.48219297218192 -1.37843215668208
-0.109192586144648 -0.355849793028509 1.01862291174697
-0.353922968191286 0.310310721226934 0.604477809431236
-0.375230713691012 0.261531691454776 -0.141473356515231
0.528430277091993 8.329109398145658E-002 -9.179301594094479E-002
-1.89143596675613 0.497823643440006 9.245358045272161E-003
-1.07938838358964 0.100114672707542 0.196661646606565
-0.220533859252342 -0.405061309075836 0.270776737303597
-0.218211092015600 -0.392624898347583 -7.559725107726894E-003
5.896455199974711E-002 1.51133748379516 1.10673771244285
8.002367210072063E-002 0.595697533277792 0.883824950081212
-7.864837018505880E-002 0.478026845112237 0.334833474456994
1.63027045622276 0.991135841820786 -0.258948193554096
-0.549225046066241 0.470651572178597 0.312204132255304
0.321998141374204 -1.35924253335134 0.458281693494726
0.363917305227150 0.445787436882089 -0.996514216262449
-0.212355601583542 -0.638472276647935 -0.586510342034824
1.42863304642346 9.657686235436225E-002 0.776540800315844
1.44967955742203 0.124260066599219 1.01521172858386
-0.534798116124430 -2.311754822315586E-002 -0.911459102163437
-0.151766698142697 0.123055661507266 0.866999433778200
1.08322393037320 1.79793140618389 0.945343432241726
-0.807989941933054 0.379307912121444 -0.537083539820504
-0.940395044199045 -8.921997062403661E-002 -0.897647933097240
1.17521954436598 0.532253000718239 2.26154524615202
0.464948448366584 -0.584757586548314 1.02324252992199
-9.657935476503920E-002 -2.523077292925342E-002 1.31136769527640
-0.542161220258305 -1.73264600403856 2.36918882747211
0.739605407055621 -5.161606194932588E-002 0.580675291843695
1.54024117518108 -2.09157334255080 -0.364648089359203
-0.387268019273347 -1.27400111634431 1.04345074865731
-0.462011615100238 0.427722240799440 -9.312933786750409E-002
-1.07730902953011 0.162986806924034 -2.41140452452330
-1.16168332105033 0.800080030936151 0.271812491421488
0.615526240138721 -0.345596914685478 0.726433571553956
0.360797427059903 -0.457770596021282 0.523087175631908
-1.71307343637429 -1.62036890775498 -1.26420797510733
0.341822743584653 0.587260507123930 0.120336939407513
8.530905076830096E-002 0.668411574851107 -0.449083707923929
1.33375783357701 0.969323654566564 -0.455164510580731
-0.425590724941821 -0.858844000332558 -0.146707383598735
0.256777360709336 0.294417627589832 -0.991259175954836
-1.46067369047022 0.150236331697710 -1.79936902632386
-0.931152977647761 2.340247724360214E-002 0.582219370897696
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.4138330769844 0.595443514791906 2.63641608099201
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.4007715074387 -6.72118944073946 6.75679346826962
**************************************************
Configuration num. 516
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161952556846151
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03128877252738 0.345184429512762 4.977586779055754E-002
0.824663135540457 8.95676494852122 4.107087612177759E-002
6.310957808716397E-002 6.840069205532839E-002 10.6788786944059
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85387965716038 3.92422222481822 0.137417104682148
1.45740229320298 1.71851480280783 1.46102811082507
3.61717918891533 3.72928652222310 2.87675050369626
1.45777288395429 1.69822659748480 4.16941501850483
3.95953002971717 3.88851834182637 5.40815680644426
1.57710963606517 1.85071539078901 6.78028653478439
3.80135780345611 3.81793362751165 8.12279149002641
1.56291891663731 1.72104344663854 9.40012634561367
4.41937824132598 8.67747241660439 0.139725622286483
1.88040470933302 6.25905370367782 1.52215942566066
4.13674162390942 8.16901069650362 2.78068921575399
1.94514528798918 6.12185716846226 4.09511942278599
4.55014470420261 8.58368478403229 5.48845546052125
1.94764092941702 6.20386452261638 6.77081279655461
4.01809702574244 8.20723571657344 8.13662598932754
1.92055384917257 6.23160987663750 9.64229805720439
8.71092791983383 4.45821294021684 0.107503501118756
5.61762212556759 1.72523337563292 1.39665368523856
8.06460995450059 3.83499838109735 2.77901979068507
5.96710116449366 1.78111825551899 4.10739781780785
8.71150781631793 4.56184432734709 5.37170832926027
6.05885051227877 1.89851511586928 6.70181141595767
8.17184987854592 3.97751560246655 8.08026531338808
6.03690171790117 1.83640021032195 9.43368711249214
9.21755777394229 8.97011107300794 0.217098359245168
5.96109645926111 5.87231010737652 1.17369165588617
9.20150715412744 8.87124125245948 2.97311747314489
6.73425217119278 6.67038104269145 3.84389458355494
9.27327218884554 9.00188604926154 5.55834257369228
6.13705886389179 5.96980263382353 6.47324581889479
8.95106382818653 8.68203245499632 8.20795272857183
6.71918574575473 6.59406163132099 9.18218019605898
0.608821620316636 0.837165764149403 5.52882922597503
2.89537530396695 4.59475000610134 1.45583530098515
4.35128800299908 2.72385280138767 1.45657340758197
2.32339481820346 2.43837051559530 4.320269584267405E-002
0.771859698889744 0.836968143583143 2.91059674800670
2.98482185102260 4.67055340792666 4.22458950686394
4.49785532761944 2.91800361265369 4.15411395115096
2.27431411002113 2.57685691339883 2.81070875441583
0.618922369224657 0.801381977133227 0.113481858058089
2.99843736464295 4.79979554151312 6.67319904086260
4.53790011024406 2.96336097578667 6.71743319482931
2.32963853778772 2.48108083850028 5.45338488813719
0.768857527733806 1.16534729085319 8.00935308590444
2.97273267674681 4.78288806841959 9.57470198766781
4.55043057164886 2.95820235151757 9.39915735961052
2.39881447061593 2.68658795690844 8.09563760331977
0.924424720487948 5.38168234534408 5.40186802787755
2.80150648384832 0.409591078649171 1.55049290790132
5.05609565124983 7.70306453964054 1.45751309158679
2.70275186946404 6.88490261654169 0.298213920732069
1.08364973394156 5.44156936258113 2.79999720730112
2.80752841929532 0.311006444317856 4.14060120048435
5.14395181064396 7.61264493033066 4.07907251074101
2.93562357598200 6.99393612023858 2.79257876225365
0.760140716808351 5.33408904957849 0.216171866879666
2.89679909086445 0.363617806191358 6.79884546128562
4.96509833332143 7.53925365095927 6.74969348666265
2.76859147817851 6.93169735750735 5.42661197481724
1.10208675844762 5.43691405690974 8.18158584223599
2.59953595931564 0.245141321297899 9.44790807426314
5.09252227334564 7.66177337730895 9.45271459653888
2.81938782998227 6.97831328439311 8.14807165703012
5.11644276202941 0.907792743002067 5.40588520748750
7.55823639783656 4.89068363233639 1.34597070316840
9.12901687081023 3.22538581707731 1.49591170611902
6.61286394693304 2.44975433763291 0.248112137520037
5.27948174859333 0.922408705382741 2.73711220938750
7.80571827747205 5.05553239125647 3.95667236654667
9.20880077351966 3.36261712061254 4.16888137894859
6.81667346347951 2.78116828543995 2.82123520538278
4.97142581576144 0.866298739997605 10.6462940625473
7.63873993469225 4.97800433406275 6.58598970679636
9.31204180861828 3.47561299686774 6.79409835139650
6.70832850854173 2.67497751520505 5.43479478973444
5.37077096671967 0.999713280348737 8.08332812056702
7.80887055762747 5.12286575824464 9.34175536278858
9.28550215020562 3.46070243193769 9.46328041798349
6.89049042442479 2.86088213439501 8.09404529836842
5.22935673831561 5.06597663456095 5.43791237790290
7.71898312721110 8.79058215411866 0.736444832760456
0.820001049182685 7.76112148962836 1.58039294895970
6.92828815474534 6.83745360564144 10.7331883867945
5.86273494698050 5.90472462680718 2.77363428235178
7.48993778618605 0.655072071051388 4.36072371168165
0.807440332385110 7.64452545644665 4.19704881573568
7.67515929526287 7.66690386119761 2.89587444019408
5.19363995481378 4.91028137144010 0.125536587491476
7.40045395278978 0.609396790904779 6.83877392807620
9.54339715800981 7.63423354313643 6.68594340606433
6.99004851794972 6.94643246304896 5.40525088945163
6.06071586450750 5.83503180611676 8.02539564280800
7.69425742635664 0.880276460381241 9.38718866383359
9.57162815079487 7.72202537071211 9.84269363957262
7.48930805933586 7.78728924304436 8.45093660918392
7.17213243702723 7.89059937394893 0.294435471154445
1.47357795408184 4.47078482411916 8.32458936367257
7.79152495701264 1.04636073006802 2.16145257306497
1.33192826451837 8.23394824236678 8.14713935669509
4.70076791835397 4.63695556788385 2.58807294980651
4.79031802737383 4.83884590643416 8.15834952105019
7.49379897861447 8.04233566789378 1.96263494583826
6.64069078498658 8.96256698601754 8.24241310827354
==================================================
Total energy (eV)
--------------------------------------------------
-741.183639699844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.55053113986226 -1.38711286012734 0.859933915346900
1.14465119012283 0.176958404090393 0.530829158711038
0.224782363943558 0.645900843692803 -2.17560783562365
1.18386546998477 0.451549521847978 0.134062239830119
-0.157545908825859 2.66864818503718 1.75124471432118
-0.606336952911300 -0.351891014573823 0.338330288893424
-0.337077663835700 0.817068966783246 -1.41332489313857
-0.774467685883495 1.16396298085306 -0.362006925968695
1.19479199365598 -0.249106803391340 -9.499103052580581E-002
-1.12070531552609 -2.84606405563396 2.66303349019433
-0.646005387276317 1.24260477695185 2.35586145784249
-6.512799236625919E-002 0.185828039036474 1.91358789443069
0.964184831985689 1.21553466743505 -1.60404426905138
-0.149241515371635 -0.222077991457868 -2.26454408888010
0.231864345492537 -1.26528197643103 -0.524910928173433
-0.635083907260749 -7.408010555339341E-002 -0.325047678379531
-0.376363816237663 -0.675413870167985 0.336412143422070
1.42783865324076 0.550597616548998 -2.24697404837877
0.820103635565646 0.333826254441850 -0.244914769753896
0.408761227323756 0.625620496635947 0.708965710229644
2.17463019194311 -0.673929156439298 -0.496790718383966
-0.726252370081728 -0.501821253969351 -0.427566167323095
0.409554277975324 -0.833741480720293 -0.930168275658183
0.923430243573099 1.60454748993768 2.35661322859571
0.996516106690009 -0.876346444828193 -1.97692684291368
1.04396618705894 -0.501738040195943 0.403460699361580
-1.02260240931582 1.47652587463784 1.02190758026497
1.775475372515803E-002 0.434474436584054 0.745880872648133
-5.506364717451108E-002 -2.29051580026450 2.49102751997942
-0.713152647455301 0.268244775723018 -3.78027974399954
0.350709828892820 -0.826559586636926 9.026846827547239E-002
0.477474241536453 0.463794382479136 0.132339408457833
1.90214588499363 1.33029618205238 -0.200513606737962
-0.109809005076819 0.497713379435650 -1.20598772002210
-1.17949470726509 2.37592040517457 -1.05303116865195
-1.41322077174126 -0.940503435535318 0.613313279705404
-0.903817806636181 -0.196131551294237 -1.36469817948553
7.630801315538989E-002 -0.162390409425448 -1.27946151383427
0.532081858491568 -0.846339496669113 -0.731671455613319
-0.286581767341528 -0.716276073338793 0.378006968377460
-3.169327042428816E-002 0.583214892380852 0.583655547579544
0.151932637580223 -1.53855355439302 1.43707192043827
0.526382795765631 -0.791282916100966 1.26768799331695
-9.362229439524054E-002 -3.370470892131783E-002 -0.828458941757615
0.158582604537137 0.236890563374605 1.78259363763648
1.209662752325629E-002 -0.144387229368096 -2.703103145146281E-003
0.779410213673416 -0.357544922801186 1.66114001457599
1.37322811316597 0.651245738576234 0.567787759623787
-0.696357814166232 -1.29401178911719 -0.474561718553172
-0.967930985494529 -0.109761348777458 -1.60980255227872
0.578319360402779 -1.80425628036467 -2.19426585497127
0.911071388625728 0.375285013099497 -3.28224839027960
0.493070712328505 1.83088547054961 -0.231479004441592
-0.301142929097316 -8.033283414944668E-003 -0.113963390941775
0.117281525858802 1.00689949630809 0.317973642121315
-0.579347079640369 -0.640310060453598 0.274118896012069
1.47070656447706 -9.996331810805965E-002 1.044467409574799E-002
-1.26968933474454 0.988587521777197 0.851959801620077
1.14191019564799 -1.03069621294475 0.476594236063148
-0.280810460040932 -0.261918509429862 0.280310977692610
0.485874585840300 -1.67417880828386 0.518394885503883
0.827099556692971 0.352854669599572 -9.749757293013787E-002
-0.897586832650761 0.498685876203332 -0.853901157492969
0.409687801091691 0.281414608952574 0.776192720321732
-0.173771905019804 -1.70196642041811 0.696331710314933
0.200016695468499 -0.878979072936208 0.140375132262727
-3.855428360253460E-002 1.17704762152332 -0.482728329181624
-0.607380628800096 -0.570271418389419 -1.02554429813323
0.941244379332773 -0.799261789103369 1.88410247990067
-0.791778319718518 1.28932784736999 0.395401714570935
-0.531687160127735 -0.406914692393164 -9.630838232185085E-002
-1.06845244155404 -0.718794936990250 0.634804918037739
-0.375533744683303 9.231301239012558E-002 0.118462006219414
2.270095814283156E-002 -0.681034316864939 1.59202435736201
-1.29478489285624 1.39977779455211 -7.666967745998778E-003
0.131665396199761 0.186997537677942 -0.951746463726670
0.238492051320321 -1.17879157930971 0.315001806131624
5.820422392170224E-003 1.480440276550262E-002 0.341556394216532
-0.733745021586835 0.212631610619821 0.624874408242306
-0.614510014064439 7.607443041761113E-004 0.145500308646322
0.414527662945772 0.499946988359278 0.959976301735800
-2.32608362110724 -0.990424368298149 1.48294150832475
0.775536491181670 -0.940944871424423 -0.481809759209094
-0.487682937380351 -0.621070673837496 2.54126180406685
0.211918671933304 -0.766574913937497 -1.78250033137238
-1.56365475382098 0.620173562431362 -2.30489780036379
0.672170257577290 -0.577805047573897 -0.510695914035554
0.976887607838280 8.248317835518276E-003 0.680925642204419
0.196096960966198 1.20598613113439 0.635717793562363
0.627793191321238 0.250339679006253 -0.747232711052879
-0.653470310732678 1.31391159329686 -0.777899086155205
0.663005862973409 0.226845981230017 0.969415915965859
-1.07596172555416 -0.629376766143047 -0.224713862500086
-1.06886815904905 0.254095629975037 -3.962862954100729E-002
0.776027072161238 0.372498838374922 0.451912315923539
0.428576657363221 1.21223303887110 -0.895444984865340
0.959038856392226 1.31936898796274 0.373680206986283
-0.735834422731410 1.51048010611210 -0.582894055499795
0.117538399633862 -0.685826287039822 -0.272856658791251
-0.288561679007683 1.02856637000616 0.274500343045821
-0.275258484621861 -0.878746023459901 0.576619120876616
-1.00657365980976 -0.677333967715683 5.944383798260411E-002
-0.437135102720619 0.188012311993724 -0.454396629449406
-0.189455022536391 0.188489408659848 -0.490963828905587
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-36.6572058685692 -42.0701125167699 -1.90444854345324
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.8291752584711 -6.11667508014703 7.10309373979341
**************************************************
Configuration num. 517
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161952556846151
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01599095373457 0.358012057934265 4.359297337633022E-002
0.822336186325784 8.93119497088106 4.608841802470742E-002
6.305186424511058E-002 6.833813947840962E-002 10.6691128373528
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78959152887036 3.82782172751039 0.169017878470691
1.58070390854252 1.77233583434975 1.51080107289493
3.66464934203249 3.75879694783011 2.80145075922547
1.47767370485519 1.78389124251076 4.17500164244454
3.93802352581658 3.96236358235528 5.36826578803071
1.56494918853305 1.85626946299227 6.82582717256278
3.76015702794292 3.78589890789083 8.10148527009246
1.58172879177849 1.71874402298790 9.43578193633270
4.49933131674702 8.66149037092980 0.105325298592045
1.86613242558324 6.22642726086414 1.53430327221623
4.06552394224816 8.19761374073055 2.87870120175999
1.88770963546266 6.12465199578610 4.17459462363684
4.60438064319921 8.59489751088212 5.43971003129948
1.92873706702715 6.20762341333024 6.75767359420369
4.11341828582667 8.15997084383277 8.05970127677356
1.99013110340620 6.25641375142019 9.62813311115737
8.68644103670364 4.47106534286788 0.153214727737359
5.61574023503191 1.69860942481637 1.35564028473084
8.01913940107960 3.86809434147670 2.72015924275906
5.99375369886541 1.80061145762179 4.15998669314129
8.72508280129718 4.50854883566338 5.34288716095593
6.02077512395060 1.89077542051817 6.63891671552124
8.17883930366959 3.94708442999675 8.05244260800649
6.00299957429540 1.94208456513756 9.43854852283176
9.30028709216644 8.90466065309530 0.123068436666591
6.00880914567997 5.88383783556086 1.19329402476326
9.14663474227662 8.94963973118977 2.94698465196464
6.76732953955671 6.74477776170606 3.80006003120330
9.16795633183231 8.92610802298934 5.57733651557289
6.10341997004325 5.99500720911454 6.42982072014620
8.93698383567342 8.63189567022812 8.19451464820935
6.70679157660789 6.61617229033066 9.23707478752240
0.675377555447824 0.768714562596197 5.47953840146578
2.87472201793895 4.55627058886970 1.46188362335229
4.31194630443955 2.79262579391427 1.45246230198497
2.36688625110496 2.35824654977348 6.658619450748111E-002
0.631283012257709 0.875593899533688 2.86516552616592
2.99075851993774 4.65339425739670 4.05211486383694
4.48966900294999 2.91024575903075 4.11969237851467
2.35282772907237 2.52547163076326 2.84656258921572
0.670455645025932 0.787084075137200 0.112738118213389
2.94568169501749 4.61583398845716 6.63571209521743
4.58841727654892 2.94044034438973 6.75660773578241
2.32121156669781 2.42703908116336 5.41248708656805
0.751916385330285 1.30660102865667 8.09954471454112
2.92637756926406 4.76017875083729 9.60500249359153
4.50386057156248 2.92533595807563 9.53314692978200
2.47658195377812 2.69795644711889 8.12589521830046
0.899101513721397 5.24769925108315 5.27565822884469
2.78271340332240 0.423822103868564 1.46703247129149
5.11851450317932 7.56044608163549 1.35459915427253
2.73733167474875 6.85914761134704 0.138519201399948
1.09867514826096 5.57649407640023 2.84345648430447
2.77754903330447 0.317537912585623 4.09269334872815
5.13847635565327 7.65971794435276 4.08703918494720
2.91699775472022 7.00041689663747 2.80488083801333
0.811212902675733 5.27482424748666 0.266842368525971
2.86725211568575 0.423949326417814 6.87058407820948
4.95636682840497 7.40897666100179 6.68750154021203
2.75586834904390 6.83891087502246 5.45355503817923
1.19153269910482 5.43467373484456 8.20231679013195
2.76211997147290 0.380440461981316 9.36910690902020
4.98208698748204 7.59924712354855 9.43983435888552
2.84714426312722 6.98902407277751 8.14742808902137
5.17289551500458 0.834986093420078 5.46948085208315
7.54828575917360 4.79896742181422 1.37028604541680
9.15919896027774 3.27174708640531 1.47135778714061
6.55319973644989 2.41061302383712 0.174680781421438
5.43267414154986 0.846663114204882 2.79845457338478
7.68783893625505 5.04361815935900 3.92586862584960
9.17679073017433 3.34773906149102 4.13362297404686
6.77389247070936 2.77972845704937 2.83880085294679
4.99659967115305 0.862837940228225 10.6811802903503
7.61942534095177 4.93981266797594 6.55519487341112
9.32178088796992 3.57519415512304 6.79317180278924
6.70281891312088 2.66912453726977 5.41937393805650
5.39341467376690 0.923250098139971 8.07982750487360
7.81347264578854 5.08469421441924 9.39628061537500
9.26985187421236 3.48927455325844 9.45096391579994
6.85094136629641 2.83920651416742 8.03433454968740
5.14160121488049 5.08194020955238 5.49436803180726
7.69033211906244 8.69984993897819 0.796174555181807
0.894716290892306 7.71070924008075 1.52916218650924
6.94565865933031 6.66489371030946 0.154776767908938
5.87655853731428 5.81978883422404 2.81020922556280
7.36969487606372 0.679799591087008 4.27366029542930
0.736480080092996 7.57066669633145 4.18674761185103
7.78116378536613 7.61422178077927 2.81550132140408
5.23096901930384 4.94273360127341 0.217024566729991
7.47757359769825 0.646060247374153 6.77772989484938
9.53068263353121 7.63428557504810 6.66765780365077
7.04097242074054 6.94363068219559 5.43091494791928
6.07244782837751 5.81716615328715 8.02314050077699
7.71562297838664 0.946463327083158 9.33090158426087
9.59822715514420 7.75136899685928 9.82657081575270
7.51187733861559 7.81029451400021 8.50147731084162
7.08819139847132 8.02011766843166 0.329500557471742
1.49529388045627 4.49694071893652 8.27887804114007
7.91655320427835 1.12570299378247 1.97994056523966
1.33209309187121 8.39121595221933 8.10471860490518
4.79683131935536 4.55645550772137 2.67327884716319
4.63760363524513 4.88664180274707 8.18914561987266
7.56774127432940 7.98552736948593 1.76224526058379
6.62182252362719 9.01885353095462 8.41164401345189
==================================================
Total energy (eV)
--------------------------------------------------
-741.086804673167
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.168305769010189 1.92749414403477 -0.439909758457983
-1.67180780337395 -1.33834938661326 -0.776273385285184
0.144097452784275 -3.735854108742187E-002 -0.783443456252396
-1.62005568158207 -2.39264903615677 -1.26777062914274
-0.111995991842712 3.075747219829866E-002 0.876255012978795
9.235629895128909E-002 -0.207022932426495 -0.946736618279260
0.537658617798782 0.657427585765947 -0.261655576627762
-0.373217564232470 1.08937704468512 0.301580540109313
-1.19604762965625 -1.39305624673217 0.329673441152438
0.311145981525309 -0.999926112602617 -7.217570288383081E-002
0.304110616409252 -0.131098056919546 -2.76181649890464
0.262680512728853 -2.613348056352774E-002 -1.26070103584732
0.295291984751002 1.83098862005440 0.566025885930127
0.203172706185587 -1.11919767760477 -0.228825674486793
-1.75105434137239 -8.737906288436530E-002 1.11107346687397
-1.44011063199747 -2.05411132040040 -1.80264227011004
0.732843212199527 -0.967961280643292 -1.14778387778392
0.564668446582787 0.464888860368188 1.49911487781848
0.264305760771755 -0.675685816597011 1.03914426292006
-0.127519612817771 0.752691967471414 -2.43588645538587
-0.845474608688155 -0.418698346149022 -0.966311782947642
-0.599823160255659 -0.477913148025773 2.41821939251036
-0.535367826692882 2.760586987449435E-002 0.541164031748821
0.657783250102365 -6.025274906746941E-002 -0.752105085350301
-1.45069989771035 2.14081859789588 2.04952186942504
-0.906856150903074 -0.335641405499572 2.40307240467230
0.146595306797102 -0.601455253389999 -0.345364532076358
0.520026547167875 -1.01312629550829 0.541575600273425
2.10900287628650 2.672833100607258E-003 -1.41322357090078
0.411858747520873 -0.855861606957121 -1.02978337115026
0.731577429477021 0.879249310260475 0.420561561729985
0.163291541305897 -1.50498195599034 -0.251294803843463
-6.471920307285974E-002 0.884671449075232 0.620967196374813
-0.226343395738596 0.981952473376439 -0.752708649018675
1.38704378387441 -1.33887704280773 -0.557522577430677
-0.835465979852000 1.18746163756457 0.968767158851900
2.65234389775567 1.14460324317419 0.625724677592932
-0.285578726869696 0.861040488355356 2.30160110753497
0.760474083825962 -1.07339487464644 0.889626784306322
-0.940056841986638 -0.483869730696576 -0.148954756894289
-3.985312280897371E-002 0.659600588849138 -0.118446889555436
-0.815051674090399 0.846295050762397 0.958210373025901
4.350955378395093E-002 -0.413195920263762 1.576604094513013E-002
0.592605955519595 0.964751154335683 1.41354593135643
-0.482394898214635 -0.989961176742337 -0.297508827897069
0.835239771786725 -1.01923552264112 -3.949203027156236E-002
1.20396884526457 0.303834289869974 -1.37630378553537
-0.309883021527116 -0.305666717733854 -2.627516725684817E-002
0.782801701316670 1.02629787149676 1.55238219362916
0.713936809835021 -1.74902392676625 0.535390695452040
-1.82546185148972 1.03658215845780 0.459307413691759
0.884992804395843 0.773542746548286 2.67944199672631
-0.913644634099862 -0.647365762238917 -1.03272724191353
5.987909755556423E-002 0.298466781679964 1.09602157783247
1.15828128279015 -0.126772611902642 0.137641133985742
0.405282615725376 -5.833577255385217E-002 0.270199837291531
0.942560097768982 1.02114358821131 -0.202454324379870
0.831304224099890 -1.21224700795421 -1.51417147410214
-0.104472754638748 1.91893401815385 -3.194821916486990E-003
-0.107911459538404 0.153253689640757 -5.073488173344192E-002
-1.01886164081715 0.186543708410272 -0.682338249373637
0.181239047755529 -0.522614390941823 0.248895443821819
2.32341892140588 -0.185091379460261 -0.595752660171864
2.347412067387766E-002 9.561073382811727E-002 -0.431524638788267
-1.10654489541063 -1.16966083283492 -0.132982853129382
-0.369429539428818 0.203186975209156 -0.250439031100182
0.535656767390931 0.492427278418574 6.473183455069075E-003
0.844530371121329 0.970406053134995 1.45639467646124
-0.972711039668368 0.810225177385279 -1.11427193319149
1.42104719967992 0.258132753408742 1.51485059368582
-0.379845243297463 -1.040748523599994E-002 0.150091255729419
-0.190076692881894 -0.147772725518509 -0.183502851642927
-0.144715034204261 3.515172826717132E-003 -0.306257665534975
-0.249788860316006 -0.400353602003670 1.22649474168314
5.820089341243747E-002 -0.532512429176915 -0.315366391391452
0.423420355916987 0.701520672257373 -0.705292778482376
-1.22770272710852 2.83339495361475 0.511943987485997
-0.737538706577368 0.637540089194281 -1.00820201807211
6.039621762305806E-002 -0.124437912122338 1.16147029444005
-0.346230600399702 0.403525996859528 0.728731951793174
1.10741195137551 0.919224774597621 0.200609920939934
0.373767295876291 0.861306243308017 -0.589925562723820
-0.459510143311628 0.516934505947597 1.540736883418916E-002
0.537617740817345 1.29185090594459 -1.42146862813881
0.377024910383151 1.40015804241007 -0.995509400470286
1.36516507375093 -0.892612993103189 2.239798130077504E-002
0.147070304778397 1.39505650005504 0.460123232611006
-0.495593104127628 -0.265687525598705 0.855943367342971
-2.70196464016078 -1.63515242439317 -0.985204393517905
-1.14451476830302 0.288035060195971 0.675385239573158
-0.344658149197432 -0.632734279863888 -0.142931246294719
-6.071551306373048E-002 0.635386760148507 -0.979525044109986
-0.277392260391033 0.282694444309057 3.400464514398512E-002
-1.09192093606720 -1.09822840252781 0.985056884057623
1.10155272291406 -2.46537750438527 -2.16401682150744
-0.449198634775798 -0.509214860143136 -0.379583279078246
0.750487851610950 0.356232995619501 -0.330430394753431
-0.200918166827857 -6.901079619172321E-002 1.873924197920993E-002
-0.857872695357753 -0.919650453908186 -0.265928223463923
-0.250127912438438 0.354217843474706 8.081496820433025E-002
0.154437520237688 -8.634103904043876E-002 -8.368591206083460E-002
-0.107545052907294 -0.333837686540705 2.989593005468586E-002
0.378745477575129 0.388625336021773 0.676420086933546
1.07299918574218 -2.02914053670281 -0.530777837926278
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.57571042502410 -0.543633392449803 8.23301162883078
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.125615659731565 10.5722557913221 15.8858796068571
**************************************************
Configuration num. 518
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161214222484670
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99422033000877 0.365253626846911 4.913421291730025E-002
0.820101449196207 8.90739914307474 3.774298653626095E-002
6.296023735386173E-002 6.823883057851969E-002 10.6536084957544
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76794829403244 3.90638861079998 0.127389450959896
1.53586347184407 1.69868848795730 1.47516882247904
3.64965858352259 3.74836975195436 2.75125918062559
1.45862347996234 1.70565598494149 4.17603167714896
3.90568313132732 3.96276429486196 5.39042032404478
1.66055340341946 1.83659009914880 6.83624701935579
3.81075312967724 3.77193925470605 8.04078029037879
1.58001762307271 1.78977556301348 9.51248977280394
4.50497158638880 8.60115714694425 8.746839401700386E-002
1.91084948665628 6.09625007828803 1.49722113126195
4.02129566310906 8.15229862026496 2.82561632666296
1.83373960207294 6.11569998848314 4.14453585197562
4.69942811058837 8.65276495069473 5.42517686058744
1.86674908611637 6.13346932070538 6.68491510798640
4.09739195965484 8.13034947233934 8.08711802750105
1.97696175378768 6.17387793190670 9.60922158358978
8.70235354707561 4.46904521999208 9.923598619371563E-002
5.67714636171999 1.82362694327790 1.37957133444193
8.00147898090899 3.81342866632121 2.74845733034560
5.95627485342047 1.87233595252537 4.04494413347737
8.64844318107961 4.41463551251153 5.34587362760316
5.96481986667934 1.81644605054872 6.75494700810792
8.11637046065397 3.94000572875374 7.95720223153228
6.05041251945000 1.91392698970013 9.41414535895061
9.28835496475242 8.94796629628630 0.165782143233758
5.96392546565090 5.86883368807171 1.23377789320627
9.12567759531965 8.93061631387238 2.90089220534982
6.77436268427309 6.73763673086486 3.81233613656078
9.22249664044248 8.96167214602565 5.48499986672222
6.10562316258754 6.00937345995365 6.37005710981423
8.94573084389210 8.60213736965311 8.13736722459055
6.69485584403911 6.54021773715505 9.20078739613118
0.689023950438265 0.877005426966352 5.54198317892618
2.89999123023429 4.61988632464604 1.46297071580056
4.36177375380386 2.83555198431946 1.38771742831756
2.33870816488385 2.42972131396217 0.218461859873271
0.696560767268237 0.989346871636155 2.79252054872903
2.99158122428252 4.61929133559630 4.15932256024546
4.52483241636828 2.75536791009380 4.13147868167510
2.39051063633953 2.44723992935696 2.79801029545048
0.719069240917533 0.853798011103344 0.132521078861902
2.91607866220965 4.66559157102497 6.68718108473253
4.70569774558201 3.07708122092525 6.71752684872919
2.29684997470702 2.50716672315768 5.46297724956639
0.805944452612576 1.33125861959867 8.10975373876614
2.95787556801838 4.75374417355155 9.59582445653997
4.51417359811038 2.93375588589185 9.48958179686884
2.46614158620911 2.75490457989188 8.13785797388745
0.850889840787478 5.23873496911696 5.39226799856902
2.77063415906199 0.321965798960286 1.48240580096427
4.99033631193036 7.52467277923385 1.30538140351939
2.76867061396913 6.83434990856484 0.252626305782677
0.982476282233458 5.56173741348133 2.83417221661301
2.76000922140662 0.311831007463955 4.18353532537607
5.24302812210527 7.67889408357738 3.97675570016775
2.92250786848322 6.97227070584043 2.81449292723959
0.868670071566339 5.29108934756978 0.333660190691527
2.83097991221723 0.315394315878438 6.77359705194574
4.99041248473832 7.47489209959341 6.54967978173405
2.66778851248111 6.82918994848490 5.39469446211888
1.19590337013503 5.44335174729677 8.15695474519340
2.73042895410097 0.400468912242872 9.40343596840988
5.11801980455669 7.62034640701320 9.35831391122554
2.86473555577456 6.99485932325817 8.13167471293717
5.20653024753917 0.772260312931176 5.54347019992391
7.44236878422217 4.76910185652163 1.27811186618753
9.15690296447138 3.37252567407536 1.47918253507915
6.64536405871384 2.42526709298714 0.195431277517949
5.39226564773143 0.868568845902318 2.70191680539723
7.63111314493686 4.92579260112955 4.05670605553432
9.11587139425768 3.30339860470691 4.08511213639482
6.65980128822491 2.80765360998313 2.68866366000347
4.91950173201613 0.934237551712959 10.6752714915971
7.57297270356031 4.90641469913210 6.63624588696329
0.340631891305650 3.20437390276451 6.76642601196823
6.77823624004486 2.62727619787221 5.45165774597336
5.37201388709829 0.925001711808529 8.14987173280389
7.81986339747364 5.14059466893332 9.20172191019038
9.30230793910548 3.50274004797409 9.54106714092059
6.78523250668961 2.95115569437578 8.13904797035457
5.16382168390412 5.09581583031191 5.49170459027409
7.76437061516706 8.72729790561243 0.816198448794619
0.916224863758993 7.82702959894010 1.53899902995445
7.00018308180859 6.67615232735151 0.130003954762172
5.91918494476208 5.88860157521516 2.78814763278813
7.41161896668902 0.707139996610840 4.20087926330218
0.834473775621854 7.65954005182911 4.20029905328100
7.75224952563144 7.57297783548105 2.82015536617059
4.99424543460115 5.01911851126783 0.182769198126876
7.49916162480878 0.745356043139137 6.83538220327945
9.42746663853582 7.66592082743222 6.68731292550090
7.09068131374496 6.98885140094300 5.38090041641967
5.99152276938106 5.90318907831739 7.93345851857819
7.72130928848477 0.860130245065690 9.46118201729647
9.67205635513335 7.65311218686052 9.73318158829147
7.46391873968270 7.83482964352016 8.45053846424585
7.45421589404664 7.96830738442549 0.364293475763231
1.36549724923920 4.47193926482800 8.15920751847195
7.71495676980942 1.18778922910227 2.08860545511916
1.31541007862093 8.62957439998423 8.18774377871753
4.72531383838080 4.54219050796159 3.02378602451882
4.67399990328490 4.80670226470884 8.16274301113595
7.49906404206826 8.05408906981658 1.77025438735056
6.79875968476214 8.70527913374291 8.29013144295432
==================================================
Total energy (eV)
--------------------------------------------------
-741.443602798088
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.294868808579818 -1.19978219250348 -0.344015718915871
8.202851071791334E-002 9.798307201827769E-003 1.26926200498550
-0.862890204269433 -1.71260549783288 0.999241975161342
1.05306000771277 0.143331117687795 -0.674497085257412
1.10255041557261 -0.126165358083816 0.535161880810584
-0.749061592708935 -0.529774640509057 0.362290225891920
-0.512262106476727 0.139821752815497 1.21265049443330
0.277770449798273 0.924780434950808 -1.73076858758688
-0.436019397558378 9.924657720353955E-002 0.340559784649912
-0.185190124287163 0.427633737276223 1.75544056194843
1.87614949833065 0.767325854587364 -1.15672186570686
0.598036321794344 -0.528856409126968 -0.547218647427816
-0.430036758265511 0.697308025592091 -0.640130989380419
0.653155322712063 -0.163141005117218 0.186244604688643
-1.26905431909714 0.190501568538514 -0.881241808577085
1.05144652087248 0.519088748851112 -0.313416054955856
-0.413840676257269 9.991559061923325E-002 1.25025709487758
-0.414301163594513 -0.653418252664395 -0.153373542584122
0.379491858080169 0.814485290156474 -0.963089141216315
1.08441895771670 -0.540747423083801 1.34181517323579
-2.720991450035625E-002 0.222503016082608 0.650383215282939
1.51359369865096 0.767349072181666 -1.98499274352726
-8.446883303004350E-002 0.316343673113794 1.26842024633791
-0.536054887762271 5.714700095087353E-002 1.68360547688478
1.13721157576961 -0.775790475391302 -1.21456435571630
-0.410402970203212 -6.253537670837279E-003 -3.38342120370282
-0.477092433531733 0.319073573270229 -4.106266539009294E-002
-4.117117415237720E-002 8.847148894365865E-002 0.475856323404087
-0.263014870959993 1.34615961822101 2.80811704982359
0.636016792726188 0.689540618353717 -1.01778482212249
1.77744366315870 1.06464964265461 0.852428552016142
-9.355737721853719E-003 -0.124881928776892 -8.863053792405708E-003
-0.720389064803138 -0.395918741437280 -0.681057394456667
-0.292224003576921 0.194374478472687 0.674767464881386
0.133204610569657 1.01059755605979 0.520786254063926
-4.802562653694495E-002 0.975584957370163 -2.04789492417846
-0.234720165420721 -1.91343722858142 1.43873247417387
-1.54259598979322 0.457397870686554 -0.736284399352864
-1.30737771416425 1.33773691994240 1.03986080811456
-0.270042072295232 1.00839720130190 0.833300024819400
-1.44303727424542 -0.444585715249453 0.286178560152033
0.570076927019687 -0.108560139139935 -6.100770102436254E-002
-1.31346183805664 -2.01153755979707 0.379927425627671
0.962154713257985 0.300583327059533 -0.880969815466968
-7.943505432857416E-002 0.223008702330290 0.818437821081656
-0.847471971825110 -0.170364758913082 -0.883762633675927
0.841642880800812 0.574327650745441 -0.776460686051381
0.650128581481197 -0.558501777367049 -0.206080719973260
0.112865367070465 0.564304935959458 -0.464768114152156
-0.421465714811343 0.182722864084976 0.163979073379639
0.603388122351492 -0.862277992543947 0.805405749862643
-0.648996750256085 -0.319252995753697 -1.32325271786402
0.787387782822227 6.553980529190592E-002 -0.666792447088512
0.298151516041326 -0.449159433413543 -0.737467532969165
-0.878166176693976 1.48706660928388 1.00785345726464
-1.32518559599433 -1.78504844226735 0.556690829152117
-0.662785537186542 -0.354869739510768 -1.44457833095164
0.273555605678622 1.17920238786191 0.490918337293537
0.148859496343132 -0.379730091181938 1.73348498288716
0.241318601161959 -0.194045547306939 1.13023466550364
-1.23028423553465 -0.427626245609860 -5.533741267069683E-002
0.904017788768738 -1.28517986335471 -0.104451991355246
0.249302192822411 0.293644268303571 0.282055655979672
-0.396875930035431 -0.504793614787132 -0.112731815530053
-0.384499767207220 0.232476695126632 -0.730633612634944
0.377212661374389 -0.347258768374812 0.708568171228888
0.130368466092031 -0.178881828950733 0.454338223597115
-4.312022570095039E-002 0.541185107503984 -0.211305580904288
-0.235389691797489 0.624392848004516 0.344161743149766
0.188997196742758 0.939235949636834 -0.963374753109233
0.479635095131358 -0.252467277993203 0.819394512473111
0.635142992733955 0.418561980179305 1.21563825526507
1.53471793035643 -0.291974898846892 0.458145495084370
0.251158703028137 1.001751576955284E-003 -1.15163679116610
-0.825174038944566 -0.258949989931658 -0.440360788058054
-1.31525206224087 -0.387567009845568 -0.580856702361699
0.525526619328499 1.14973624611469 -0.501236919276052
0.378340599685398 6.277370527227946E-002 1.21149042321877
-0.571158551052744 0.126474949491856 -0.417953793938306
5.381915825354806E-004 -1.44818984588948 0.235805385088421
-0.374899599502466 -0.152026349516397 -1.09585141796480
-0.298637192776070 2.16030451277339 1.31953443118372
0.375979448295611 -1.11378786943623 -9.970916066590985E-002
-1.35726416296087 -0.335024890507550 -0.484078843159006
-0.413352835406433 -1.04045993046199 -0.170891297694319
0.450483033873515 -0.217236595181611 0.833872253190548
-9.989371605856788E-002 0.126844856948028 -1.54829411444791
0.801039065421461 0.724415657135738 -0.162161315015153
2.35382942756646 1.39767700056779 1.04535449480103
-0.677118358222880 -0.452102745534054 -0.512001636715410
0.761935390920635 -0.449113690126697 -0.630434939860713
-8.285514390388099E-003 -0.559129614418781 0.639123972479250
-0.317931283990875 0.143822144000431 1.32980698049503
-1.24242157544522 3.431646923409925E-002 -1.42002606461748
-0.936372911264250 1.40119649229925 0.664167335533936
-8.864346445649018E-002 -0.720211861832234 -0.346776999041697
-1.88053218729722 -2.64920219546506 -2.55746408948884
0.152456886034351 -0.112843039235673 2.817985450036713E-003
0.472232837963039 -1.17548634915530 -0.258485368600572
-0.433438944620438 -1.09971410965437 -0.591399668886257
1.38889700314365 0.768519414073726 -0.943426031478399
0.586171107725996 1.03426167526203 0.326502357795744
0.572256537476767 0.214896691379251 1.32824192009460
-0.417240919757163 0.115507043872380 -3.010129687796917E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.66441196070666 28.6326904731329 14.9768061098180
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.38568799647230 -7.43045281610717 -1.74973407190415
**************************************************
Configuration num. 519
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.161214222484670
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98521913035585 0.359585655649401 5.436401057805714E-002
0.819515247388695 8.90176506785073 2.503639485239064E-002
6.289284353934696E-002 6.816578645918109E-002 10.6422046741514
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84079712972119 3.89612757371433 7.824058939202927E-002
1.52613539177116 1.59688809921422 1.52209884809622
3.64257564410681 3.70800782341753 2.77753374429688
1.50918142561463 1.66029657107074 4.13930264284212
3.91214189112199 3.93302059710569 5.35199443100099
1.66365712705562 1.81973650317087 6.79148675377260
3.84070956255693 3.82968509518228 8.04770124123230
1.57495914469618 1.89786296636457 9.44485715913446
4.55369306423665 8.60323928974793 6.814422954449771E-002
1.88321904781466 6.05143660885735 1.50637846925703
4.09119466579356 8.14397237617269 2.76639490836424
1.78219165407001 6.08969438393391 4.10960741291173
4.69664812812894 8.68994244086154 5.36209093025311
1.85828595949660 6.09282841350006 6.66673496640913
4.03488966926555 8.09182281980502 8.10859342311084
2.03893573189566 6.16742150774278 9.59714474438380
8.70198521366961 4.45728586313831 8.608799084602579E-002
5.71032461262046 1.85496583998612 1.36451607951446
8.06187656519458 3.81367425619348 2.68725538704489
5.95718732577925 1.88700293106573 4.06592548716765
8.60817833358689 4.40945877156108 5.35721023157221
6.02789618457396 1.76124448967438 6.77047834430049
8.12315731731055 3.90547791603600 7.98097841951974
6.05897015072823 1.90126297514088 9.47183825251573
9.32940042788147 8.92934626855286 0.158783398737763
5.96677721681580 5.84692936603096 1.16563861159291
9.15932221116571 8.83616836499507 2.91823952658210
6.78594304017221 6.75065155735911 3.80832605407778
9.26296038216443 9.00532421841654 5.52480602120905
6.10979014392322 6.00762128142024 6.35046325372538
8.97451044753783 8.60457879548084 8.15425509065852
6.72146932123021 6.43876538598408 9.11605081429176
0.619064387427922 0.935550498904597 5.55380594664918
2.87707650993357 4.54998332135691 1.47192342165929
4.41634500192532 2.92015485884547 1.37505306665777
2.26812348053030 2.52407273446526 0.177349885014268
0.737970935138421 0.938352337684727 2.81241678511567
2.88903423469839 4.64368405693583 4.19414791267021
4.48753620651337 2.80667793695432 4.15079821903097
2.40097094174108 2.47966142188158 2.82611280140801
0.682826028530591 0.870058407145963 0.159009610128564
2.93874052091330 4.69932351860478 6.71543798924649
4.64674208708166 3.07578298138630 6.72461799528164
2.29027650120205 2.54640055107744 5.38531669787682
0.836801285763764 1.21231734791043 8.11299785417676
2.95813374125871 4.74147407815114 9.60395525744677
4.51643115498349 2.93666881423931 9.39685931930741
2.48739316101446 2.78746352369394 8.10418317677001
0.821166546066653 5.18834981362889 5.39127066499899
2.76716903394953 0.385254984993161 1.47202402113597
4.94874177633466 7.56879735704520 1.39979647935126
2.69775661450647 6.88820914589279 0.223353867845766
0.913205102217668 5.54920397695663 2.79430637764464
2.71895085330635 0.255282233820600 4.16320320925264
5.23271415919894 7.75675667323387 3.99127705918315
2.89199014491300 6.90069168961036 2.87892908073649
0.783241449267290 5.32801953882984 0.236830123966952
2.84351052984813 0.333510391856602 6.77169285731615
5.05378243151572 7.56282433397590 6.58872612117281
2.59239836703146 6.77886963821969 5.39579264264275
1.07620507095657 5.43820415665026 8.09909098451491
2.75560861730908 0.329322703279739 9.33003652601285
5.17100152334760 7.67705585426011 9.28809168979376
2.86560325077491 6.95440799758432 8.07825068372928
5.18235948147583 0.777219357732873 5.45581498774976
7.43878490357713 4.68149751542611 1.22542605507091
9.16230701010002 3.37585248090207 1.48393705341711
6.74256680692631 2.43839536911241 0.198523182163139
5.35820438957607 0.898091880409663 2.69804918943977
7.60094461386611 4.88430389568989 4.00227320512734
9.15576350770878 3.26497794024109 4.04024367041569
6.64415333666509 2.79942562293508 2.69963832143192
5.06154255717788 0.852368439769634 10.5989190767207
7.57037090166365 4.88420380619886 6.61500176132756
9.29283122948721 3.50360486188355 6.79696504892937
6.73556005865661 2.53559972806057 5.48608658646109
5.39437341267269 0.986937631468843 8.18876810512264
7.76419990077401 5.12199968382275 9.26241473947969
9.24709917638900 3.52860279501922 9.47701672495151
6.84407040714747 2.88575382037951 8.17384456694054
5.14901616746562 5.09650553752713 5.38205390464625
7.69513805757189 8.67751220560011 0.778613755378586
0.948461983337616 7.78706781604394 1.50928133498141
6.99056680422648 6.63872781008591 0.121322626826350
5.96230236952479 5.84235424591879 2.76848571253549
7.43453483751259 0.691735542450157 4.22842994126121
0.883846275561725 7.72768709347746 4.11736159281502
7.83748425546990 7.62360670894561 2.81972795041780
5.01962659895286 5.16428842051385 0.195852339710337
7.45637920608701 0.756570936824738 6.82881340280077
9.38276883177312 7.63391793981171 6.58629061863991
7.08476007081425 6.95392958986431 5.37796309116022
5.87532623422583 5.87404850749117 7.93265430269645
7.66194687928856 0.798990480923833 9.39193661611616
0.749776306877893 7.37343705554045 9.68977625357055
7.44974244877403 7.75160639419697 8.35285254939286
7.20065543015602 7.96324251344102 0.383207056899522
1.44401851842491 4.48893626055131 8.11695101365821
7.73896077027943 0.919857855891107 1.85733958823924
1.41210790972837 8.31567582124828 7.95064821134058
4.77725689024331 4.59371150216261 2.73017572220913
4.56901918406707 5.00381285291916 8.23377289458844
7.51034474750669 8.22218881059920 1.71046953610909
6.85335694712737 8.54511430669231 8.27598137176344
==================================================
Total energy (eV)
--------------------------------------------------
-741.239449487799
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.831664698189441 0.100199218942981 1.30318393163864
0.922018270947355 2.94916464355734 -1.58891348499063
-0.223390395868984 1.15636168672819 0.929714623883026
0.277797764378414 1.28250608298006 0.394645614377784
-4.572012624793220E-002 1.17133788564050 1.72342965139194
-0.629620513998339 -0.611240968174224 0.813195916989884
-0.404848223146139 0.321083196896565 -0.682829923486444
0.314576989613259 -0.725082881497004 -0.723091371122552
-1.07271264224892 5.711630328128654E-002 -0.896511285980138
0.278601512931685 0.775379004077039 0.804251604078395
-1.18366188756193 -0.614712339251202 0.423224611412839
1.14182025988702 -0.117667676583532 0.284106295708668
-0.673967252684346 -0.520394603039152 1.82213104843922
-0.219270768484584 -0.207429871925321 -0.120453724014073
0.772247153902608 1.75124792708731 -2.45426211727106
-1.06813471459259 0.910897454147147 -1.10331180381627
-0.862061829927415 -5.144416232083948E-002 1.64963534515561
0.278568613697564 -0.554937782436339 1.51140953787608
-0.882436376787243 0.294611674727096 0.846312197927014
0.993307878107036 -1.37717278971785 0.929310232526948
0.708278380177846 -0.988025676489523 -1.43299764305234
-0.746943551396017 0.639755277551092 -0.482567475321377
0.109904525399817 0.478767369458723 0.707767274752151
-5.522656815205754E-002 -0.841021910237194 -1.36316910477808
-1.13992927174167 -0.976477179829930 -4.388086068657166E-002
2.95561202899361 1.40698305049963 2.36280067524290
-1.99869124532973 1.43880931742455 -1.46784727045000
0.698344346410599 0.446457123009419 -1.31035987399762
-1.30477865146017 -0.477404097905984 0.573731949088706
-1.13321338911225 -4.862782804463867E-003 -1.16773403278260
1.15970936833543 0.455515947840351 -0.434871660096685
-0.372605376800736 1.69850559829075 2.50686262988079
1.25756785633055 -6.431631550331469E-002 -0.773541094018927
-0.837736345654290 1.53061193704158 -0.678264604503040
0.777421811761765 -1.35724593750370 -1.02276943320688
0.165951452401914 -0.893273183366578 -0.883447451952078
-1.10101787066082 -1.92579558297240 0.859196901396206
0.722066271398485 -0.889176801323201 -1.84155495126697
-0.207130947580297 0.744765050342975 -3.114333521661915E-002
-0.552441307030276 -0.567294068215125 -0.277612696605010
-0.349570566353954 0.476829995311331 -0.713924284134264
0.218802173512908 -0.352899023904018 -0.436460587113120
-0.136221462027004 -1.55796213433895 0.189160679803692
0.634946711135330 -0.839181940552708 0.889690028081813
0.402005407136611 1.56731973174466 0.360437180609675
-1.19171456015138 0.317891495263872 -0.962392063957023
1.43122095850987 0.841149966255767 1.86171987974733
-0.856546266484811 -1.16815887909431 0.142815245782851
0.139027584424918 0.940806526968802 -0.717527555846976
0.559221732049643 -0.647890998472249 -0.249396034876553
1.36380301128136 -0.852922219172778 -1.49960011090705
0.946307516378812 -1.28784723485459 -5.080188977136526E-004
0.617213763252674 -0.253100512963345 -0.334963051210232
-0.209853090945929 0.686936260546086 -0.634239563984817
0.564636654960115 -0.561372803683911 -0.269741873845711
0.622115377458395 8.619282900249346E-002 -1.07357023211985
0.975637502076725 -8.428101620687074E-002 -0.336481714796146
-0.421364143107675 1.41640063705279 -0.141746239758467
-0.138280902568661 -1.04021160611182 0.503074221862661
1.08118083037057 0.723703060693757 0.485779503651099
0.557335631869353 -1.10969427292145 0.914817673117595
0.117870418324404 0.464879627077017 1.92360096991763
0.339502784104842 -0.894564134980231 1.67359836072702
-0.879685864862256 -1.52084230432227 0.701790648965069
0.340723170001726 1.14448886023663 3.332521651193026E-002
-0.351792359458073 0.574498357902480 0.799937277717357
1.08332830575832 -0.827619521804865 -0.233768972338864
-1.24580660771831 3.955428614463671E-002 -0.134970314860131
-0.281166408167242 0.735189088997804 -0.173464001873365
1.12429051525382 0.635742782331009 0.218419607641886
-0.669773294350830 0.622715660039763 1.22552034230581
1.42427575650293 0.316771991003785 0.823281132139476
-0.182946854794693 1.33603818819386 1.53799568788092
-0.789050524729213 0.220253662927597 0.382928220822730
-0.684581788664192 -0.177851011942086 2.709261953043413E-002
-0.405955409399143 1.67513958144748 -1.44294149134304
0.425035771688348 0.342765554256333 -1.55247014420322
0.528164728623166 -0.823428715448547 -0.686544602950162
5.186241126531034E-003 -0.779490837097179 -0.638279204828595
-0.177887230472634 -0.319967696320659 -0.121014437167932
0.712927457569902 0.835788660377352 0.444537612061063
0.921275414084858 1.84724869097180 -0.143432999376815
0.276863869462572 -1.27453699746142 0.129414392586630
-1.49661247939626 0.453042122942043 -1.48569156764071
-8.979972618929057E-002 0.831000449018989 -1.11328911525669
0.101442387675933 0.415356588917154 -0.196331385146442
1.11163494947861 -1.40402888729833 1.56604524386241
-1.34565108328846 -1.05038627025179 1.27473940926675
-2.44485907830891 -2.86073459904469 -2.46686110248716
0.747868176636369 -1.64596992258259 0.334746651325586
0.138796451007718 4.048623119498956E-002 -0.269547763389129
0.156229383311399 -0.344635039697607 0.332077447369812
0.849136812817662 -0.499575205293528 -0.599246788300229
9.464286480143003E-002 -4.463000362141958E-002 0.387442955444173
-1.03021294427191 0.428228535198828 -0.828820925436046
1.87580862631372 -1.50822745739230 -9.218698452955559E-002
-0.962480340260181 -1.76715227436240 -2.34068830736369
-0.497007383117315 0.703876226671693 -0.122475937853832
0.824971960291500 0.422163236511628 1.39359443683022
-0.677198291599385 0.386489084827783 3.204226125163604E-002
-0.689086462937053 -0.490798455885169 0.472623058808933
-0.189319884481782 -0.582433256021504 0.198740672510973
0.699089265415541 -0.180494880601826 1.25450626433955
-1.59287889529503 1.37221924121319 -0.135407781595326
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.0593231847799 40.9834673080837 13.5322398352733
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.31640837308907 7.53666261145177 9.39442179438635
**************************************************
Configuration num. 520
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.167461475814079
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97604376993962 0.350478581935476 6.883196018305934E-002
0.819730183673215 8.90545175842373 1.651246265186298E-003
6.275001387980078E-002 6.801098194527017E-002 10.6180362253281
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88235156048575 3.84552035179215 0.110148741106985
1.55356637684747 1.64516042525521 1.45574339067863
3.58476279430743 3.79055261965004 2.79170623320862
1.55540262241888 1.75817801506553 4.09039594281401
3.91905204086608 3.94401538067834 5.41222194893762
1.62485627950179 1.78661733918921 6.78133557344787
3.79656379205604 3.83117381431502 7.99724312095188
1.56894426601700 1.98736428855044 9.35245422979273
4.55560117885460 8.63346686886081 6.709456616390040E-002
1.85408896290922 6.08215065591049 1.49215927003483
4.08978548810184 8.10049449049382 2.75639684702769
1.88924564725176 6.07050828471063 4.07931914546663
4.66064228058950 8.73941888807898 5.39919610978673
1.77739554632959 6.11256799127798 6.63711583453549
4.09117194341150 8.20319962115274 8.08497575624147
2.05243603205751 6.25019703652505 9.48390345508750
8.69692141416871 4.41013798965624 0.173611945627048
5.73046480681062 1.83618602437821 1.39724440317392
7.99513720540394 3.81942156332721 2.71190278869664
5.95224592734048 1.82635399202259 4.14446568427962
8.61903408703676 4.37852798851038 5.30136660932450
6.05416947009837 1.90356167801963 6.73986710136704
8.09296464113332 3.87842617903061 8.04614803101307
6.08970438148788 1.81917872495850 9.43128954890376
9.31017813407895 8.85688474713690 0.163095677382700
5.99803006270589 5.89896357396707 1.14293779108502
9.07089596699105 8.84003440771745 2.93956943215535
6.84035118035287 6.72398305633480 3.77566930496147
9.28231859883036 9.03145001481008 5.49295568494374
6.10278020899388 6.04545896594895 6.30091738550964
8.98418256052035 8.63303285813856 8.06664045689991
6.75902031271207 6.49201847091971 9.04175077712859
0.685314134542760 1.01112310777169 5.51268027914762
2.82365589484432 4.58664246828213 1.45284571856139
4.33089719109523 2.80158797270559 1.34803449710998
2.16592913957048 2.51220111449845 0.103611271822523
0.736295290630337 0.870613499214208 2.85239011419605
2.85721716009453 4.54864501986183 4.06100154812579
4.48573249180995 2.87904208753209 4.16798991799039
2.37904721790138 2.41487072524421 2.78271706988520
0.606293876988801 0.888302896293314 6.646217478878369E-002
2.96867838551540 4.65878496279204 6.67704430377057
4.62140175743515 2.96070382409412 6.70931411543738
2.35447216445044 2.52466783874440 5.42995807601621
0.890853296993959 1.22589607452706 8.06886109569711
2.85874791318652 4.74145353299922 9.55803548482274
4.63475470946464 3.00538714873166 9.46073219340345
2.48780806669150 2.72056535064220 8.09953813792644
0.818350398327431 5.24472417156858 5.32150889725135
2.78020660976233 0.269823698531273 1.42209177025257
5.12283490939918 7.53087530257651 1.37378703562280
2.70428011746509 6.90120205439778 0.210966030259688
0.987539493770469 5.52564403315008 2.81109591122169
2.77153718947611 0.314084064001116 4.12768409876416
5.25040551678115 7.69196868136287 4.04303391873778
2.96697560593400 6.88650634315443 2.83000915394037
0.769640098363265 5.38080287561317 0.100374808417808
2.86250466363120 0.539545760239197 6.70627379360935
5.11282752808604 7.62979794926095 6.65830887318059
2.65526346035484 6.79751441430653 5.42675304021514
1.11419217422329 5.43745029088779 8.08745658151966
2.73314764072897 0.383027401057366 9.41773222594497
5.21625610830919 7.67826609307908 9.31380393480413
2.83544758010200 6.92175462020473 8.04968290412768
5.17297792268749 0.881474904894094 5.35763434822993
7.40541256745360 4.69612537606841 1.25963412299891
9.19865450408791 3.32159047995605 1.43714559545205
6.70572314403466 2.45489534856829 0.215332357427646
5.28523612823195 0.946501412034742 2.76632167241009
7.66087624788515 4.99508650024296 3.93238967809688
9.14607349212277 3.36995249122384 4.12083742414876
6.76511885827133 2.82671150475486 2.83827131504867
5.07322238839744 0.854000918388890 10.6321527242696
7.49697099579368 4.88341840225186 6.58788994874191
9.25217302508301 3.51148526926702 6.77091712371174
6.61894099998268 2.71634911703787 5.42813041540789
5.44395808727834 0.990706503396902 8.09148527527416
7.70157397822298 5.02558518259017 9.22461349972685
9.19606798820992 3.53699177194942 9.37633789846584
6.94236666787570 2.72550985033732 8.07590545953156
5.14164442892051 5.20181375907651 5.36844856855692
7.80454832322295 8.67957157536527 0.731521017754754
0.977419092801984 7.60806572616297 1.55491176003245
6.90719993235710 6.74953056897999 10.6180375280874
6.04393895963046 5.82181689924089 2.73328410339699
7.48901027456509 0.803735742611356 4.28934981615001
0.974177190590550 7.70956190899497 4.14560654643533
7.85052045055712 7.61088515995904 2.93774125684865
5.04745034201013 5.04589733442220 0.138477399493696
7.52039133027344 0.713772341680160 6.75342426850100
9.44325693256335 7.58861281516036 6.59751749401612
7.14320472851155 6.90442948512220 5.36941673368932
5.90954955586522 5.82291442886611 7.90815244795072
7.62495101989634 0.843875561933514 9.30098486844610
9.62426390239581 7.82767771602369 9.55909078326340
7.53910809303284 7.75571467325213 8.36345263981555
7.29181735043998 8.02968705008131 9.021430703462462E-002
1.27338118946579 4.47636599543666 8.18189607062264
7.92805721759930 0.942815504011890 1.92480631697010
1.41180720401429 8.54137478894728 7.78531808009795
4.65078786838010 4.61620135945626 2.81398493446584
4.65563868652072 4.82671904849419 8.25162615046039
7.58259927711687 8.24768284447201 1.70052710177169
6.75019142078706 8.65652009436704 8.31204536356892
==================================================
Total energy (eV)
--------------------------------------------------
-741.175134981913
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.93548361932324 2.32255700275069 -0.796850730174587
-1.16759330772665 -0.544045332675418 -0.183321626263946
-0.109007600575941 -2.18885028808422 -0.649704672641220
-0.600739100113914 -0.856553796378566 1.98120344914520
0.275722855926286 0.493582621924618 -1.01879042413651
0.175413717816699 1.63696975687459 -1.84552117105910
-1.08596404213960 -1.08381420293747 1.10595328799649
-0.854941860029647 -2.20102980130504 -0.436551790080003
-0.461564967280628 -1.57877069380440 -0.313456672473893
0.539418571624410 0.148509665997004 -0.364310068050005
0.958076221778468 -0.129888587274095 0.846141845089970
0.277482448760755 0.433248860961235 1.16300372074827
0.558759969362278 -0.210414387586306 -0.557347667134540
0.705746299156365 -0.575451701946821 -0.742980135103933
-0.766198020739466 -0.428574129516688 -1.10753993013712
-0.765560797240788 -0.513462089459633 0.220919775829496
-6.754939864301555E-002 0.960625927469082 -1.21821950680093
-1.22285020030001 0.376204622667901 1.16043961573538
1.99828487006687 2.04558527669332 0.417448482414853
-0.304874686491053 1.06084300816446 -0.588286993787713
-0.675161790665125 2.14560514500721 2.25322843859565
-4.674226263756563E-002 -0.526351938405054 -0.511866688148896
0.389024236334248 1.30627857487629 -2.59412954879651
0.382566507835322 0.615662917243590 0.145731589967811
2.99935713838411 0.812952648632378 -1.21746236809563
-1.23472538408281 -0.646101288392804 6.010753969459947E-002
2.53420188726913 -0.576064953105243 1.02898724846271
-1.09972901875366 -1.12439782114122 1.82657073848597
1.15253661201908 -1.08015939751681 0.912244096737634
0.555817904923873 -0.504018459925171 1.29235154407053
1.44598924580581 0.320458630517082 -7.710849278547331E-002
-0.716814536508931 -0.961719509203115 0.311170378286691
-0.381786992294854 -1.58589012520057 -0.775715347596743
0.152787728515493 8.685862714613744E-003 -0.749151273619954
0.974945868662665 -3.346599327345309E-002 0.983239339467274
2.17591783669655 0.380070296906005 0.777794782898779
0.196334900023015 0.405203122828274 -0.850307773404099
-0.238926235170246 1.35647894816290 2.39997965416763
-1.732354783818842E-003 0.443925636495019 -0.776509800356537
0.537896544005414 1.29379155386553 -0.990148208499142
-0.331996172304139 -0.597693880933250 1.22766813949235
-0.322054511094891 0.144759339134462 -0.278564191557962
-0.418142343673650 0.228365853036421 1.05232973038953
0.266045806250642 0.420784293775821 -0.637497948633555
-1.09656080721735 1.13012073684459 1.82834789477872
1.41425484225124 -1.17688488961047 -0.372378978740751
0.243950166800574 -0.963316964263734 -0.613213236221475
0.820487056196103 0.590237159734965 -0.139831236650511
0.673732163364114 9.902922533830856E-002 0.107175276382662
-0.353358204200749 0.843164542551259 0.311418734141965
-0.920476261761583 0.546789700507673 -0.382020804320266
0.350901580047932 -0.956262557100289 -1.15912818432088
-0.145278628735173 -0.246080670764852 -0.974240359821306
0.189472226215976 -0.279202676123104 -0.447913196720662
-0.365646792309548 0.311969522354327 -0.675673740317305
-1.495421520401198E-002 -0.580205624875883 -0.249912834118387
-0.364262392421551 -0.775220896662223 1.23996931284821
1.21477246544795 -2.44224879421771 1.50972465692594
-1.23009347282159 0.897075019142382 -8.619765574891834E-002
0.991934825987955 -0.500913956666340 -0.325393137618271
-0.908825413446256 6.607435936043284E-002 0.198815833145724
1.16574927233333 -0.762695972303478 -0.485384635647182
-1.65587361413323 0.683084515874740 -0.398958352739098
1.42925141393472 1.56148551021940 0.404670658244955
-0.117742922608965 -1.01557744587816 1.64748124537440
1.35704183251751 0.154991106562743 -0.175040244405225
-0.991829361164298 0.544621512762387 1.55334281086335
-0.380834466093817 -0.416719933030634 0.147766705862345
1.48422248939007 0.545113905350370 -1.08211131716070
1.18208112025942 1.852527455168957E-002 0.849661983960788
0.728590701617040 -2.09088202902879 -1.79218705066647
-2.05875710479674 -2.45118554514074 -0.678419949691275
0.680433760228954 0.917227774044444 0.740873099130241
1.01323673197672 -0.890743551967625 -0.224184942242854
-0.396254090538606 -0.117450454171513 0.629154800702736
1.28266729026552 0.301589290986203 -0.331658211414753
-0.776215195142175 -1.35519349075289 -0.298799692403553
-0.301429861373845 1.33422243371877 0.830236676876763
1.08309243812176 -1.15839976152031 1.31985376239745
-1.36458236006183 0.890374668921395 0.186048781647534
-1.51000410302641 -1.27249081773232 -0.350860736082048
-3.06777904128813 -1.24453478474025 0.318369519016695
-1.89306310931052 2.09244188514474 -1.22557200227998
1.66086656499609 1.04718685102088 0.508657958196564
-1.37728175631231 0.579055636274856 -1.23233710279096
-0.195181763604211 -0.746414125251947 -1.40225916742988
-1.37120949108416 0.776189890872445 -0.243502689518202
0.116047688914443 1.65141054982303 -1.77990772387404
0.237855470679077 0.144944372260261 0.975899734884569
-1.34461917365062 -8.089631450085422E-004 4.533702300008418E-002
-0.880458027341014 0.859941802152820 -0.139208380570214
-9.755503303141146E-002 0.881050451127609 -0.200686814624400
-0.117409441978179 0.677097212837240 -0.817434271738532
-0.359217160819239 -0.127235312470158 1.53616217841720
1.51821265889902 -1.45460170000569 0.961369449285263
-1.41317272375321 0.687431924240303 -0.917216419053458
-9.099268582014329E-002 -0.326612687363312 0.813965027613776
0.252143099184996 -8.380274108394660E-002 -0.116958273751449
-0.680590495367746 0.311176051328565 0.272018988147818
-0.852953162682235 -0.728562535437097 6.168242370970066E-003
1.75273640913320 1.01072234746668 -0.527321333856285
0.723312198248302 1.06670340612167 8.658190115568355E-002
0.118291077883514 -0.592850745422109 -0.276614842932902
0.560998710310064 0.105661732209406 -0.787623601257397
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
32.1249292857743 43.3844454821518 34.4373877298596
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.8662962997314 8.15669590690616 -5.89927283202495
**************************************************
Configuration num. 521
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.167461475814079
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98673046460925 0.341527255513906 7.074696979050243E-002
0.822392015421116 8.93542952393721 -1.668197945628098E-002
6.252520753042973E-002 6.776732780683623E-002 10.5799963618489
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78417557364517 3.76404768122599 0.122417025835958
1.58751637226792 1.62631767661768 1.47875882664619
3.60197640540236 3.74887260357233 2.77655391427917
1.50893024246255 1.76837090637513 3.97698382272877
3.97492526289803 3.98504741842719 5.40675634300710
1.62809993782055 1.88090247233452 6.76018852678289
3.82562831676832 3.74120571383087 8.09859396430270
1.61192290634591 1.78721637676808 9.33625606994834
4.43234430479091 8.59340760437899 3.510148515220321E-002
1.87922820985297 6.15388921049885 1.48229842431931
4.14628854556422 8.14892430135409 2.76018655673607
2.00221043631425 6.08857902408596 4.08297829830292
4.76008252342565 8.85245236789050 5.40168782419359
1.87648487878686 6.20402865596252 6.64970729068050
4.09540261016693 8.19274789243904 8.01752357272431
1.97724664257377 6.14297791478012 9.47154267164430
8.71644157564022 4.35288736255432 0.129162646198432
5.69712691577969 1.88506675502984 1.48293628460888
8.05876059363776 3.88728870513131 2.72182859066285
6.01102277399538 1.86343113439174 4.10919697345919
8.73535020371036 4.51784758686398 5.35372593243783
6.01578592407634 1.97006194462322 6.71251690202339
8.06072277084980 3.98413605993101 7.96103968874903
6.05688784712485 1.77527500133911 9.46293058393964
9.25806944051662 8.82449964213418 0.110492153872788
5.97015201644683 5.83574091478726 1.14924552561017
9.20729161411749 8.93503640148442 2.89577739591435
6.82128902824149 6.80312949598873 3.79628456092136
9.30429567340500 9.00879855334252 5.50135577021713
6.12368685222885 6.06197641375879 6.30005186596942
8.96492068431844 8.66418593021512 8.03814995956949
6.84588515280737 6.51639219030385 8.95437006376824
0.824148050080503 0.778578329631183 5.37241212298733
2.82815939546810 4.55379401761579 1.39336850089544
4.41863187673384 2.92296795786153 1.50868842278968
2.40487306475646 2.37113579186864 0.124560169817773
0.792066802988615 0.853112066727924 2.79561123859461
2.96973770810326 4.64622599692778 4.17007308235191
4.50478539705624 2.92058699894928 4.15544930030472
2.40927007247352 2.56959950891585 2.75200434781685
0.662907532372281 0.843055806336146 0.136052449966006
2.87679569145503 4.63199717549199 6.71732000849933
4.49702162348451 2.84916918482319 6.76669838384179
2.35030278690665 2.48604448463615 5.35128558135880
0.657336421939748 1.38197995524432 8.01866340701515
2.93800101364351 4.67094582069953 9.39485004265660
4.71635566726219 2.93491730179327 9.42846045212653
2.52111450522904 2.64203446728765 8.01857093817636
0.888518667422595 5.33414743792909 5.36511926451804
2.67025162345317 0.222036325660197 1.51866361352330
5.03779181255909 7.59888554818092 1.37084607323417
2.80136535499615 6.84374903588016 0.124096063176289
1.10099799883886 5.55110321760157 2.76899555071766
2.91549211296549 0.363879999264430 4.07499144562992
5.29822258644855 7.71217832668757 3.97542126323932
2.95810926141991 6.87490493346505 2.80689208631031
0.819092613243380 5.23433647649563 0.197308885055971
2.87313403338532 0.481782420490935 6.81725412884793
5.15251853470237 7.72980542034775 6.64376879994370
2.82311307081008 6.82687383585862 5.41884775634404
1.18131552249226 5.47087698187197 8.01516042360793
2.65514480361625 0.424216781371786 9.27827165309548
5.00881644521574 7.59785673198582 9.35892682233829
2.85012293051023 7.00573438281800 8.07862037137258
5.28542495191296 0.861538113834557 5.48735784160407
7.47346326389741 4.80901551087196 1.17055167213793
9.20967991076052 3.39693256940443 1.60845677191914
6.67147306377993 2.37123002999831 0.252769362463940
5.40756681221878 0.909234294305855 2.87024087466042
7.83795006557375 5.06355050881487 4.00694063067835
9.15208023508502 3.30995650977884 4.10545929388002
6.81438230871276 2.82976065755042 2.79274731903832
4.91280192882232 0.835751480961673 0.116322170939471
7.50179185165401 4.87134099139766 6.47376255139403
9.30428658380297 3.57595017853133 6.77631891294727
6.68546198799403 2.71018184091095 5.34819559296130
5.49720798106982 0.909870119539927 8.02681794397870
7.84539461175737 5.14022952999886 9.15344992436330
9.21725515724408 3.39970931348190 9.51069173164855
6.86763704658112 2.88072238731878 8.05300975377855
5.15769833341742 5.22387572978895 5.36229865528767
7.70327297784026 8.69417112207672 0.698680329642332
0.842143293003946 7.68384092239551 1.47161586563055
6.92738003345589 6.73514409789069 10.5743611033806
6.03712824911484 5.89832754135890 2.70596536706378
7.51168353399309 0.692432257371564 4.29302205745612
0.927752066412504 7.67727896428843 4.12766089045615
7.81856256802627 7.68483459787856 2.90235411799852
5.07522964320916 4.92115759062346 0.261164226186037
7.52600953313275 0.687372149273369 6.71373145463944
9.36669121145217 7.58018310055379 6.61924078856615
7.16384669742571 6.97966021309580 5.36361446111757
5.88506992983968 5.93991427009760 7.85432153743801
7.62926687307747 0.776953172937536 9.30128133843096
9.66323210816932 7.66352135727157 9.60084165496326
7.51183209321951 7.76626435777966 8.19791781227264
7.00661881225973 8.17309789920658 7.702693998556509E-002
1.56024999722970 4.63805094739023 7.84956431429505
7.86907854433418 1.03211088776636 1.89970657355030
1.44573296422662 8.47729795921768 7.99426532430520
4.70109260293121 4.61028250571181 2.66479092119473
4.73892085201932 4.80167351171381 8.14023093900454
7.59316513517312 8.18246809762476 1.77800994842438
6.82000955953055 8.84840316880844 7.92206713079167
==================================================
Total energy (eV)
--------------------------------------------------
-741.142017513641
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.174426254553049 2.41355677405441 0.709852759240753
-0.718618851938593 0.428869649730700 -1.49488695523037
1.14871517750238 2.41154702049633 1.08653224924678
0.718334727264108 6.430060479831759E-002 5.43370389751781
-0.979697173157121 0.446586265394910 0.685663233597563
-0.814606871491163 -1.31470786528990 -1.50928565272679
-0.427935044277504 1.45767986382545 -1.04948577702023
-1.98053984358686 0.481572271583177 -0.659057245450194
0.289292005564054 -0.544034898730944 1.04371826681707
1.27833643810477 -0.423675541298211 -0.801164814636229
-4.664289981080552E-002 -1.12846036464407 0.727535649557603
-0.634362587579943 1.14845814506099 0.581395682199226
-1.23022477932422 -1.05991385615358 -0.363767611836937
1.06881969445944 0.786033429763813 -1.51270335921765
-1.15614865743368 -0.237787530559222 -0.956636726011753
0.579399842207000 0.596903280827760 4.788941513856268E-002
-5.881160910615747E-004 1.03467472167389 1.45311326053288
0.298566800777046 -1.17013942878097 1.04902819184005
0.566868528751117 1.61066217801499 1.31946761432950
0.335460268921428 2.253662476906726E-002 0.512222161770801
6.805571002012442E-003 -1.10114793110456 -0.907867341504657
0.913011286048015 -0.480740662751505 -1.11685883195762
1.85812333559388 -0.756587928820842 -1.27636311735745
0.418085521653875 -5.052893807800316E-003 -0.196579133461358
0.987522180831374 0.839760368054030 -0.398694282036267
0.908699242510969 1.07204293906975 -1.42247320772277
-0.948344569101276 -1.00810949893338 1.12737347995177
-0.342456749012708 -0.691009163561615 -0.513813000825015
1.06815004467278 -1.37764030682726 -0.860052381282434
0.956393654412632 0.962209577054104 -1.28522904216080
2.34709740240978 -0.623676096393435 -0.762602179777801
-0.434361481962357 0.215044972925949 2.60552248798884
-0.606419665009183 1.12352555305213 1.24250134410670
7.266073181512250E-002 0.327532245049073 -0.359220443454487
0.613431987510228 -2.38727766846355 -1.60101333965105
-0.190321893506255 0.515130534572947 -7.518409653770444E-002
-0.244406248175935 0.146750340764007 -0.285376142973316
-0.220784088849048 -0.224839967863113 -0.649986112010581
0.646561887164472 -0.365660276782381 -0.164014098902588
-2.06576695271467 -2.40657665573634 -0.151100971770782
-0.796143395878905 -0.340631985567210 0.120728531659579
1.75342297380358 -5.649796157705918E-002 -0.792262370886394
1.60981667658626 0.778893713101411 -1.15354377432503
-0.250759396996954 0.333591493702686 -0.116668654146884
1.26652023155106 -5.094497862220786E-002 -0.200877164532434
0.658210325790944 -1.19114142838264 1.32086194213621
-1.35941572383189 6.526094555811179E-002 3.311210918682198E-002
-0.263143145377842 6.357641115646386E-002 2.17204794549766
1.23599006487202 0.368275250740841 -0.556093972130065
0.513698844380840 1.23961596054969 -1.45304954932462
0.135354631373261 -0.451261106561929 -0.768886341724866
-1.36512372882283 -0.977249221474240 0.651079999666520
-1.05857276803806 -0.724914088188894 0.954601500516892
-0.196005831441375 -2.308103900064841E-002 -0.222831693963851
-0.265265721477341 0.630781466305635 1.06326889453367
1.31758002218120 1.25640174258208 -0.483880306284668
1.24302877816023 1.31498886612766 -0.732697824338969
0.423518538242944 -0.703552970772605 -0.703371750892675
-0.628944653697493 -0.554416461867448 -0.227187316521801
-0.893300646037544 -0.209870220938907 0.138668886037865
-2.83517694323023 1.48189720724585 1.64856296387820
2.04490268728019 -1.91560961238963 1.21488497694024
-0.103082927137011 1.81248543302160 -0.957894067529332
0.461020862327593 -0.156250897817636 -0.838660591895987
-0.335791307060907 0.262041713671496 -0.630570419531240
0.788442710692427 -1.51798269280518 1.78595968579902
0.724928877504789 -0.810544119185474 -1.78673171427709
0.375743069893567 0.583022777390901 0.209599040771370
1.662156275819538E-002 1.19141538508190 -2.58003066441347
-0.927141088051031 0.449548078538072 -1.76527907553653
0.438042889874655 -0.511519663909740 0.309564481844804
-1.45130131999932 -0.960095666543193 -0.189216410552355
-0.791997158680076 -0.539212752985200 -0.345281268417998
0.270471977739449 -3.106360634873127E-002 1.84298175120360
-0.764553221606520 0.529136762620920 -0.247576492646269
0.173876739377475 0.717649466045817 1.89734725389561
-0.391086320031202 0.378034586971839 0.609117785015523
1.618472199772984E-003 -0.170948611474086 -0.539345942332262
-0.155958040097292 0.415068510574002 -0.442835997151525
-1.20230327338526 -1.06401948258167 0.163128781024561
-0.966271166493126 -1.23386590275979 0.265248257168910
-1.75287561136249 -1.11014454147915 0.267781251393341
1.09815320699983 -0.207392831354730 -0.519205999694441
-0.560872476837305 0.878089280285422 -0.761608530079517
0.363236356955538 -0.133502734820987 1.15190610450516
-0.243245958836550 0.987142871538087 -1.41060221769613
0.152890903664050 -2.016609233720861E-002 -0.496988382173463
0.563633833258236 1.19559735505687 -1.85943191236420
-1.61212883159535 -0.887527451042638 -1.24305032535242
-0.898180328420139 1.13286242847909 1.43758396947172
1.69782932642094 1.25703252407142 -0.408757764303447
-0.757182473633366 3.951238453744121E-002 0.791613203450197
0.370461130769304 -0.521439290295159 1.02771816112603
-0.456050859981740 0.417902792425317 1.15569193788314
-0.624524726053845 0.371217304277484 0.564015542725483
4.706861788669185E-002 0.190431023041014 -0.167618071713463
1.61266194522656 0.111342999450180 1.53404322090895
0.797663104160262 -3.30497761385017 -0.108205223070419
4.148194738047901E-002 -0.612171489477993 0.790742763009455
-1.24640718083008 4.506122418132644E-002 -0.444324937317013
0.203903244347329 0.721222914605396 0.511746452837414
-7.896506562174772E-002 -0.502843018665310 -0.167911210462218
-0.245558921633716 -0.703015858969933 -7.226799590384754E-002
-0.797226623410464 0.176496871178633 0.469091997002815
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.2863362630368 37.0204508148079 44.3042130731254
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.88907740000286 13.5313096696417 -5.10706136355319
**************************************************
Configuration num. 522
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.167461475814079
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00676202710952 0.331387669105635 6.098716301435098E-002
0.824418294518245 8.95802184571580 -2.669661386710553E-002
6.241648802075220E-002 6.764949324150886E-002 10.5615997493100
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75632792034272 3.90318250791541 0.160402273568407
1.57240624580708 1.71452352646786 1.44380349387720
3.70676544702491 3.70668074277717 2.76773087646371
1.50303882312947 1.78103455402092 4.15005089860644
3.98801117775432 4.05530360538496 5.43896888194702
1.58149352169393 1.74778855056905 6.71562341763143
3.82771939563280 3.72660907417744 8.02254524124197
1.53814698650341 1.73664346396261 9.33971319013911
4.40003149602158 8.63847158827226 6.539937364069597E-002
1.94607367781097 6.17532138415926 1.45506090977428
4.14922149913913 8.16035172213713 2.74988204649749
1.97940736283956 6.17164691665065 4.09396581656647
4.77672899384175 8.87736367881314 5.40094930757350
1.95394358093261 6.13953185235767 6.63651254181270
4.00499777351961 8.15088720071330 7.95143732391189
1.97507700104524 6.11573340765094 9.40764509134425
8.77738969729960 4.38005452725505 0.185174567347409
5.76184440631127 1.88085159731107 1.56941305459045
8.10716616685482 3.91612334386668 2.72149281431812
6.12348024014378 1.83556917320488 4.14710545962149
8.77652808075385 4.53727363774824 5.31050805764018
6.09017298903726 2.00743927253456 6.67240359705584
8.11844740397308 3.94462467143479 7.88873342993974
6.07562303823735 1.81692580498341 9.56615548007525
9.22796084907709 8.90220459842074 0.100107934754780
5.97274442680014 5.80264103086649 1.10627338105070
9.25433654977760 8.98597304855515 2.95714056635304
6.83784187293115 6.91358038105407 3.79720576691191
9.29733533041830 9.02661919834301 5.47415251104582
6.06249700972170 6.05429825889291 6.25094163524098
9.00564000886947 8.62714998132562 7.99514470765262
6.91435241570878 6.52529886902526 8.95557466845276
0.727636346132724 0.802262545794114 5.53052387731341
2.92719111820185 4.64492827521133 1.43276575121354
4.40195969891781 2.79965376578114 1.37499910495294
2.39182325349116 2.41664680495452 8.463122649941673E-002
0.782731462351067 0.868643014547079 2.79470835083753
3.03352381623681 4.68468259152112 4.12569880839017
4.53731488777980 2.98653183724413 4.09652877166354
2.37417238027108 2.49908195619725 2.72488721665575
0.554874428213870 0.793692311935959 0.102285236268654
2.99230774141744 4.67347963459057 6.68818906077749
4.59881296945950 2.97251963693487 6.60709246253503
2.39931287181842 2.45898777606807 5.35356411171441
0.674167723098121 1.37089821803407 8.00833945030733
3.03437393108223 4.67955503607382 9.39414786654491
4.66057081521114 2.92920145444288 9.47142493040384
2.53740384817032 2.63659869611271 8.06037629469037
1.00740685962336 5.34534623619338 5.35494487372449
2.65055352471150 0.315222264987101 1.45576299369762
4.98034219349726 7.55303691659040 1.30210104766985
2.65233883077990 6.78698695173064 9.930881556893285E-002
1.08116804990682 5.57472593205936 2.83722807100921
2.85276956534274 0.294756320466674 4.06336510856557
5.31304706850659 7.83763057483360 4.00365118967223
2.96514284218810 6.95586791114875 2.76877308063328
0.913649541850673 5.25473519645152 0.145833155113724
2.90896344614162 0.438842784670681 6.80223444339505
5.13066387529833 7.73581840290649 6.57430822546236
2.78383245058235 6.92120672665322 5.46714063599689
1.07129892474366 5.38189968814693 8.01777346241653
2.69179365790345 0.373678126119813 9.33466659655378
4.94238061494030 7.69764876134923 9.26780343627443
2.79020493886229 6.91471965177999 8.03250346024887
5.30722555821425 0.831036488380369 5.41140157306053
7.50776113717155 4.68223195318459 1.30579651302335
0.305706423741362 3.06259441949559 1.42113284877410
6.66798448454571 2.46773187216607 0.309080879269961
5.41908826463189 0.959120130463737 2.84251127815725
7.85746729237835 5.03909099507130 3.91603590867141
9.24671970219005 3.30130957101333 4.10411157759297
6.79821729763957 2.89087704590799 2.94664531330184
4.83426022266946 0.818145220074371 0.103218914226046
7.51750546957556 4.86556052576659 6.56143963196758
9.30896001617413 3.57485847928832 6.65945627697801
6.77014662854425 2.79105403962453 5.46179970583893
5.49627031328574 1.03461076122135 8.10019291594078
7.96361772182807 5.16245930204083 9.01966318067633
9.15890759981448 3.37208494395940 9.49212098349999
6.81943631771596 2.87303628937549 8.03064438257424
5.14614656491848 5.13678442302780 5.32493523648164
7.64833161850226 8.68987759684642 0.742297887163905
0.921180906761220 7.70693248369990 1.43860050581666
6.88899050454059 6.67289901016298 10.5631891599873
6.11548928885163 6.00568168269348 2.71470856928169
7.53732790492049 0.761929134076333 4.29411561223566
0.938158007897460 7.67446696594581 4.13163707933719
7.87856034859590 7.80488916404692 2.83343883350373
5.04230769152660 5.00054056239821 0.183978191257886
7.47617496305007 0.709559749385155 6.73575411042054
9.55793587323705 7.69580082421671 6.53365579399182
7.16289768427208 6.89168314627012 5.36354633042076
5.83370325563845 5.96959088058590 7.91434751361041
7.62060963618743 0.812641830940434 9.39986113471808
9.64256550079445 7.67676767843994 9.61955409130057
7.55546324958500 7.77847318028561 8.24123888852149
7.13074157357309 7.92192244928047 0.175691258535122
1.34628435547998 4.41642960073851 7.97349764322853
7.63988174239533 0.750446264965992 2.06901654092561
1.36949188907706 8.49297888604195 8.14782848154030
4.86141936874759 4.65769861206236 2.59030411269906
4.83637330833613 4.71387775795557 7.94379473466182
7.56892701363523 7.98712395110157 1.87689727570049
6.68972628967736 9.03119329583236 8.01338739394179
==================================================
Total energy (eV)
--------------------------------------------------
-741.122044597741
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.51416463071716 -1.44949712061798 -1.41529896672034
-0.356443250319886 -0.720907346309422 -0.409919357469147
0.798063402585317 1.86104330501945 0.526475476282994
0.901842642933542 -1.12788161704001 -2.55429833549870
-1.51462008557070 -1.85249491948037 -2.54732536227972
1.47544953039694 1.53737419178501 0.756751500053992
1.00062257438602 0.421383321956836 1.64369049337186
0.568442866415369 0.992241957642306 0.719005664838012
1.31766477765150 5.724934529240203E-002 -0.848851537761079
-1.48610424474523 -0.309286772247961 1.58991112235143
-0.604969768528880 0.252345202674778 -0.946102917312766
1.00773581613823 -4.647282617128413E-002 -8.903388660542323E-002
-1.74582353455531 -0.731932929007785 -1.74295097533905
-0.361199090646008 -8.400491790753808E-002 0.232628257008391
0.472893200168559 0.166545633350108 1.36822922541544
-1.19649888416400 0.257550879728641 0.619172020245853
0.420601514359562 0.291126255151205 -1.35665181599015
-0.353955175961377 -0.130398862627418 -2.15829925695264
0.988661995587154 -0.885792229831532 0.715544516090531
-1.21516469878938 1.67215103343378 0.493470479883553
-0.769021415481465 -0.261986112171056 -0.398807267112317
-0.580389380104261 -1.09888245317658 2.74270098989698
-0.381126221806883 -1.22652387373408 0.522754790414196
-1.47706024679369 -0.633431249735645 -1.76415048765583
-0.465831239894378 -2.24692669641894 0.427525682491756
2.957163910331045E-003 0.835488615963225 2.79913732891862
1.23251935897776 -2.11950138297201 -2.46350889592409
-3.668881718058282E-002 7.200558465008999E-002 -1.70900749016579
0.127827825094490 -1.60053483211043 1.32388482269489
0.609817006901871 -0.137875920942649 3.05222673913631
-0.557715240557228 0.238624372543955 1.68126415318888
-0.854482729870150 -1.28427105420746 -0.224849352293455
0.903479500781049 1.32466326774910 -1.01408661979364
-0.780539668962751 -0.232183584023313 0.359802764714111
-0.491869990657674 1.00305820409338 1.61496644658852
-1.84345916430712 -0.136407157859713 0.232696468312695
-1.09821426647842 0.378627844953676 1.33589174582129
-0.537549106442911 0.346915977550509 -0.334354331233143
0.913721509761756 -1.35619817555764 1.08520827956810
0.215505220290672 0.412983568385027 1.44431003399682
1.64719929642988 2.03653036259868 0.786500666528852
-0.420571280854086 0.218144582033729 -0.163775097759551
0.221485445575482 -1.50565971120048 0.796038365803981
-0.745065945033709 -0.301681126103388 1.50942573907614
-5.765183025795513E-003 -0.356824499253886 -0.895242359321193
-0.937376584975806 0.472371915317333 -0.413787338191837
-0.390650862210070 0.937221698119510 -1.04832656749023
-1.24692015278793 -0.521065575401892 -0.499095962969306
-1.14773414882737 -0.641414521963616 -0.246989206138641
1.32204158873559 -1.09444873506206 -3.668747522800809E-002
-0.353586607207154 0.264794978738158 0.622881567249307
2.41070700987707 0.756546664509930 4.246572882045015E-002
0.207197976360297 -6.095009836174754E-002 -1.79602869290508
-0.410976379199527 0.916879528786346 1.31581998122093
0.989806128663104 -0.989073933426951 -8.850416030551139E-004
0.685088776702948 0.115462137508882 0.500242359572405
-0.956301778483224 -0.754856342465057 0.355760855083588
-0.869542986335911 0.364405620285098 -0.579259811788631
-0.176345319970274 -1.72623633399035 0.269058862652727
0.490149439563576 -0.629207340477559 -1.36719144937861
0.984781156611589 -0.294728738034146 -0.422467937937526
-1.65335128233799 0.300737461032672 -0.814752096953395
1.06479096498091 -5.957340708141339E-002 0.172426794360554
0.759449109225583 0.697118625904856 -0.887282351156397
0.532245350593314 1.46703666526001 0.508285856673408
3.476556990082588E-002 0.963423046597685 -1.10617378257533
-0.567884665188417 -0.732499120737535 1.35637982298679
0.695986247802762 7.385391899757939E-003 1.58663914580576
0.153504105788595 -6.618684118915752E-002 0.387688507873424
0.358928057195613 1.04190277460355 1.29254553329416
-0.563765623688588 0.311630929572670 0.407667861546319
0.315286735220048 -0.822193585148617 -1.87290667785741
1.37914423755930 -5.809706628249021E-002 0.130171697288935
0.562700457661930 1.12045987618996 -1.37911870327760
0.310774139613903 -0.708634834635128 0.929600128733387
0.109244484816978 -0.711442134987868 -2.36406602740554
-0.843943771587748 -0.842608733766940 -1.07513822440614
-1.29270243329114 0.778618654893323 1.64376625860477
0.239841687631141 0.447902805465377 -0.390787023497538
1.17634559687562 0.682174868217779 0.595240183269483
2.08382538912833 2.44420696555140 0.516981033435400
-0.417332635150525 -1.67492334447349 -1.20145365944722
-0.481654139725078 0.741624575091383 0.983162856435585
1.11026894211086 0.905333645196999 -0.780253181684198
-0.161241550851171 0.132895728285083 -1.15901513407178
0.619505343709973 -0.137589654228418 -8.389249775556210E-002
-1.03400719885985 1.88970373749828 -0.118376977521038
-0.634086702465083 -1.99689143063043 3.33224602603233
-0.943903169449970 -1.20623772977506 -0.900005910824968
0.572569463309717 -0.621130717557871 0.244928582352152
-0.533801822068853 0.466895251314933 1.09923274245091
0.158141486010830 0.933057607005774 3.179690853723212E-002
1.10973262956694 0.331027416452456 -1.49828817249887
-0.547654944553826 0.131931554352271 -1.44911725320725
-0.678407623881823 -0.270968724015823 -0.450456668553622
0.294283585394755 0.630839687554775 -0.975552644160975
0.985522996063212 1.50386844513061 1.16405886320086
-9.763864268610678E-002 0.505276056140049 7.877058356925187E-002
0.167736368126426 1.75257232066940 -0.628145293960077
0.335986368040970 0.401561162718510 -0.813756939818508
-0.910534735475824 -0.771601783923247 0.133605596881773
-0.423885988367985 -0.688631924799046 0.513216091693395
-4.093173953481461E-002 0.867210516592129 -1.40532722906703
-0.381738435106603 0.272550247274726 0.238990880442376
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.6547641023320 34.9783591239310 63.0244974634490
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.1070856542218 -5.19639033061633 6.81780768287817
**************************************************
Configuration num. 523
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.167461475814079
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02414232671823 0.329078279812525 5.409416567401269E-002
0.826316009387936 8.97958165078722 -4.301254883453553E-002
6.235529282825326E-002 6.758316743733982E-002 10.5512448070464
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80176217634746 3.95096640962285 0.134322894281223
1.48824777250349 1.72281116271942 1.38008819527775
3.78832901092215 3.73110205019096 2.75003354337694
1.56109190105507 1.75242196834249 4.10392256218734
3.92850647446288 4.02662989817078 5.35903002931250
1.62856646793732 1.75708444224746 6.70144313721631
3.88985133726004 3.77054375068547 8.07085750258653
1.55529132206049 1.75837331546473 9.26609017418071
4.47227439469892 8.64007230489217 2.544455615597585E-002
1.97727005873714 6.17337574210937 1.47532775237160
4.18137755409199 8.16798675674286 2.69779510005718
1.97305524062037 6.23232536840741 4.06375628175710
4.73091410807264 8.86652471466615 5.37786218203910
2.00724348515833 6.06878512954053 6.58438404736441
4.00331289042127 8.17357694378445 7.97095746436779
1.94338370381327 6.15304969409236 9.34998431382911
8.81024065739625 4.37439318937355 9.556600088772715E-002
5.79726497912595 1.83891332797198 1.47999582054457
8.14447887262324 3.94846577207868 2.78240280431532
6.09626857027377 1.88390905181545 4.10987074768230
8.76996716735933 4.53467748560244 5.24228516583760
6.19473556166985 1.91699383568167 6.64643286279084
8.18537205453964 3.86624130887367 7.77217328877598
6.01808589014548 1.74622294654080 9.47859504517935
9.34246858964381 8.88946702015706 0.137663954689005
6.02690074695058 5.77328166672663 1.16805805435660
9.22630778427771 8.95221473286315 2.86179243694125
6.82035051619128 7.01247024717348 3.70051362477567
9.31758920404556 9.02605677838810 5.49291014813754
6.16215584321567 6.10034717579205 6.29480116460488
9.05025188310380 8.64068856321690 8.08414540982961
6.93044406501909 6.51311952985214 8.90009588551563
0.676264554297618 0.915716620562646 5.45615868109657
2.90571462451215 4.68793782133126 1.44266810203674
4.33833330680848 2.79894262956326 1.42518586806885
2.19393655645509 2.48652477720696 4.723685056277772E-002
0.705469252300302 0.990346967084444 2.87241040973674
3.04044578563459 4.77394202986759 4.09321090921469
4.53487196626837 2.95061483268138 4.13666021922306
2.39145958337776 2.55262218478261 2.77241537253064
0.620091789682173 0.928314437010489 9.097277061657250E-002
3.06340603646874 4.69138667717184 6.65132890918590
4.71097829066666 3.01646289362509 6.57717974797403
2.41445745327030 2.49162254982933 5.41126465732242
0.689648871654513 1.34382221841919 7.92517450045878
2.95529033998568 4.79656764154077 9.40397003020217
4.55149616584256 2.92214678953465 9.42939940662365
2.42693609169292 2.74894437224872 8.04384237658828
0.954644531913246 5.34382201167364 5.30017097331075
2.82201716865798 0.284387380001616 1.47639891985482
5.01776917038344 7.54524010540006 1.26779917773980
2.79013262854012 6.87035434771526 8.509699255586151E-002
1.10998062837877 5.52377249483341 2.74359960807484
2.83167506194205 0.311854701401340 4.15193936576002
5.30732604719963 7.86758578149254 3.93389703306863
2.92170032627597 7.00005908037511 2.73599046638330
0.923869090040711 5.21657197423281 0.112138774024362
2.84825253696604 0.454903203996445 6.70777862453568
5.08562300554807 7.65350419926519 6.53179337199470
2.78595696860604 6.86932502265061 5.36602669461346
1.04330191211699 5.40267014134561 7.93471679538225
2.56646261407109 0.370126483688510 9.36122205894485
5.01923684995990 7.78548637905643 9.21320062367327
2.89693424438667 6.90769457234342 7.91511943144048
5.28194363848168 0.931994460847161 5.39355755736479
7.50624489495168 4.76481717980862 1.22473137905718
9.23543634438519 3.32672013301661 1.52599733824063
6.73354086409745 2.44129178718631 0.289623029620195
5.43613327344881 1.02594985720482 2.80535048054400
7.91670634992640 5.12684574231103 3.92420295886507
9.27424834345556 3.36532066359371 4.19885967735846
6.87182883543529 2.84443843021202 2.81345126642019
4.92541269786486 0.809296102201039 3.020227361125731E-002
7.65993698997222 4.93750649999693 6.45702583316695
9.31503533668531 3.48724316117035 6.65238827091138
6.81024213730048 2.71030115787477 5.35635740234937
5.41559265464978 1.02253212166391 8.05239923702709
7.92416566819945 5.15115969263127 9.04192135024806
9.11248589124828 3.37748009998501 9.40448181217266
6.88556013971827 2.85124864006238 8.03819120700983
5.26444283552837 5.15595955414505 5.33909320845862
7.74534708780689 8.70801682369758 0.716913158448654
0.922414811681392 7.78687119291301 1.44287740031465
6.87481777972397 6.70919634497469 10.5022681384834
6.13316119060770 6.04995736457800 2.67371307184752
7.57799191610383 0.753240456787733 4.26145752370652
0.903100724448282 7.79593401493415 4.06776970680705
7.96661314317925 7.71751573958449 2.86766440577050
5.07873648052285 4.91348282850188 0.162219449178981
7.45954066537709 0.638654372098804 6.72694167188351
9.60596451052470 7.70737102859334 6.53855716721827
7.19316165223772 6.94393345661970 5.28105226923921
5.90107338398579 5.98151233963783 7.84760547663629
7.64790826280004 0.731291207234297 9.34284689436811
9.70453822485625 7.71098570657921 9.54139593737329
7.60946301930073 7.73765711622627 8.11765306578477
7.32013327643911 7.83713872861952 0.244599286620564
1.36642382242574 4.49548519700592 8.02570119386824
7.76144012454766 0.921857761572999 1.83912372996602
1.40250287017258 8.53418408304702 8.06570561053005
4.83309721991058 4.68115950981665 2.60759301597804
4.87508324159400 4.77993632548271 8.25596847391905
7.72061886680606 8.16732553868872 1.87516309424519
6.61975434199291 8.99853890342299 8.01239644850699
==================================================
Total energy (eV)
--------------------------------------------------
-741.634961562177
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.58950533990926 -1.36294639369871 -0.264604635185122
0.559044520148277 0.500034728021142 2.67399397445152
-2.18377418463710 0.851201074979035 1.38702551471768
0.474619842909656 0.657328204797524 0.290604096544634
2.29620218671907 3.273608492403990E-004 -0.126574003867018
8.121123464900147E-002 1.85122365750529 -0.918584445396803
0.266866098337290 0.322794006512139 -1.32627627114766
-0.881595693147453 1.92774913026261 0.353966476203125
1.633432301144022E-002 -0.314363015746786 -7.585816494914487E-002
0.190040435137599 -0.366456486642782 -1.04420632514380
-1.41537356628466 0.552447756061873 -0.657770332981365
-0.791440497838033 -1.18330663137633 -0.985295487241987
0.427961421901299 0.232349712954779 -0.824870858776622
-0.968324971150452 0.973213229956676 -0.836983860924613
-9.124474635842354E-002 0.652926643842336 -1.10100443101234
0.726338627773656 0.806355633768373 2.03647192233318
-1.57964398731216 7.750775382609679E-002 0.378815291729977
-0.878795389790573 1.44988719643166 -0.986634738045860
0.692886408378391 -0.955299989183908 -1.05639551509830
0.130172629217012 0.686846917747252 -1.199305903011067E-003
0.544932945226652 0.247911824947219 1.41257628272013
-1.49803031387785 0.727008019433557 0.829681345092579
-1.14688280356561 1.35016825688748 3.18376474106484
0.979498091349011 1.83020331638014 0.474298701513764
-0.662827050364475 0.971871947615706 -1.10840467925677
-0.368073629315432 -0.361369327128906 -4.19715651837063
0.756176263559083 2.26756294288067 0.163086385931658
-0.523660538393079 -1.30414010244835 2.89235990941330
0.647480320633483 -0.322766250085036 -0.951794724884576
3.459339597610528E-002 -0.810554520978263 -2.53610137378230
-0.917324089993548 -0.482685124527078 -1.31812083413928
0.815448930986855 -0.754428945349893 1.04528534308921
0.840680742937836 -0.140874714168775 0.263460780664501
1.07231946963786 -1.15210309883067 -0.584787114764850
1.35889064437062 -0.207999877364249 -0.837392968742119
1.40247489852849 0.813031332930556 0.648765912571178
2.332036921242650E-002 -1.31258273426750 -1.94373217585769
0.496951354511606 -1.10551354258751 -0.589833406498802
0.611266053908523 -0.106379471772958 -1.05833345423764
-0.533246433771407 -0.594881663589005 -0.104273236352320
-1.86506235063233 -2.35772330458334 0.958821530409136
-0.668599644762313 0.255069846209206 0.674944849824332
-0.835388853614721 -0.461035116694369 2.49778952606892
-0.179813248751565 0.194287401468152 -0.643429463993388
-0.235096730922438 -0.814485307886180 1.17291371537264
0.768591112168212 -1.66160613649894 -0.407168597840048
0.349908379901944 -0.465666472141426 0.336634477412261
0.807728193819717 -0.487938278246838 -0.296865789315433
0.669405900843377 0.367304964165865 0.218151602997110
-1.25247555179256 1.31600273516263 -7.193385936656681E-002
0.199752512728566 -0.179750757260488 0.527364843198113
-1.36293390348155 -0.706268000843203 -5.777432652659897E-002
-0.238673878086564 1.31511674320636 0.240683040576987
-0.347968151804519 5.713343641964885E-002 -0.948480673952725
0.957583300256133 -0.402955849371134 0.106901766805912
1.52275849278962 0.757559222697887 0.535317655709302
-0.311005065120914 1.19074138083771 0.164667583517114
0.554019193239793 -1.28043994248135 1.70691195744250
-0.604206009190912 1.12478222462984 -5.710038783813524E-002
0.459750016018895 0.391298429333284 -6.771851745669031E-003
1.00257118602172 1.35310310498073 0.324341407932393
1.43396612018197 -1.26227485727967 -1.12489503093181
0.486997838515587 0.169647199872760 -4.007018991574367E-002
-0.838737533636192 0.180713911425340 0.673549998910522
-1.02638583834826 -1.51631626305473 0.487578072025064
1.25681683383456 -0.311327557126766 0.501016648495146
-0.499105723470363 1.08972473873774 -0.275154329154123
-0.981661498569928 -0.833106016641114 -1.33347296399367
-0.277256599428528 -1.59174145839872 0.191004600842526
-0.732173941973911 0.105872055708172 -0.953580943435453
-0.148719255600108 -1.00674011545035 -2.15305608343798
-0.388362457663562 -2.120763402637989E-002 -2.290368200021036E-002
0.408883434748533 -0.301756087255830 0.849689912808053
-0.882705242481373 0.156162463686587 1.17434783304048
0.693902193074569 0.393629559741824 -0.608575357601536
0.684583151131381 0.727401277532915 0.296062746266307
0.311505008259720 -1.94653878009626 -0.816001526067855
-0.466886775239963 -0.230551647905355 -0.176177420668898
1.08097643007691 -0.599441817068736 -0.678031971023964
-0.191298328628715 -0.530438494461425 -0.579191812692708
-0.480417292160430 0.452673552801205 0.341499260250263
-0.810422898777574 -2.44763455123507 6.775139314149205E-002
0.919240331925537 -0.755337178911293 0.421829453215477
0.292500746001348 0.833825393947899 0.317481699652382
-0.302437581234384 -0.185170910203162 1.51258015746505
-0.961706553141774 -9.697784114976539E-002 -0.810195255755317
1.47743843898472 -1.49035772407910 0.946749771000153
-0.114579550518421 0.792635196918336 -1.14360310507662
1.96913360724649 1.71023972431858 0.897021750534407
0.303720696887544 0.270909909169317 0.872452750878032
0.147724315514456 0.572451232245196 0.606721286864947
-0.612874277899305 1.31299950774204 6.298264100071586E-002
0.155131874805284 -0.268784249817600 0.383957406736099
-0.423402125204407 0.633857398189690 7.672355118674416E-002
-0.450987631116428 -0.474981084663791 1.02050382060167
-0.395751098866188 0.371156922652514 0.123902989661094
-9.865932782104840E-002 0.706504546782168 0.287578669956152
0.247830377521207 -1.39547955711469 -3.930679580066825E-002
0.961189260118166 7.205935701672805E-002 1.50427525665085
0.711084725242318 0.319230551438242 -0.509700217679708
0.517026063382974 9.730818831640108E-002 5.544336845590659E-003
-0.771077876390635 -0.798201865753917 -0.355907940778984
-0.718104215058720 -0.128881402735204 -1.42030110981398
-0.295716075564087 0.806684373397997 -0.135632054816831
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.33873492595778 19.3061584118070 67.2191086431840
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.213408190084692 8.97560709293791 -7.36205687411987
**************************************************
Configuration num. 524
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.167461475814079
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03256985224592 0.338717340347315 4.653830857090823E-002
0.828866025550893 9.00772057118195 -5.054822184066316E-002
6.230197818153824E-002 6.752538288478023E-002 10.5422233452943
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75699199663235 3.90744033552717 7.498407466686369E-002
1.49315149624364 1.70169336665964 1.45382692533139
3.75737626936928 3.80928788508376 2.75860307278067
1.58020494090136 1.72191816461590 4.04450266914900
4.04765274422726 4.01126390728695 5.40448000430367
1.68777315311200 1.85755234091104 6.68385608336819
3.94199834336934 3.83902739029487 8.07689911939075
1.51142558172743 1.84137667627354 9.19633084599102
4.64734889251410 8.72849200822273 10.5003404882095
2.07041547866894 6.19344455880462 1.41500342339657
4.20304625799052 8.21572294173276 2.64813562928369
1.97765595495268 6.18429471310158 3.96650118834759
4.71969237408050 8.88941439846803 5.28650511515279
2.01454705600061 6.13606239452034 6.49296973466265
4.02222189592352 8.23512018693250 7.88721247246433
1.91974357439575 6.22111291207834 9.40422454252705
8.73468126957883 4.43465232524098 0.131994266597947
5.79963288294420 1.90681585320557 1.39139897736558
8.21914626357726 3.97183408638574 2.77653413446988
6.06430443010910 2.00310135267250 4.03622777061473
8.77915398334443 4.53750095798941 5.25075405142942
6.12893357597385 1.88373510763703 6.62477805795989
8.18228149458310 3.89056908111159 7.86783144404889
6.03881660151978 1.82025006536365 9.45261178600730
9.42973943624314 8.93706195214863 0.149238696486074
6.06206954393320 5.82568318926744 1.10499387881981
9.25370337292137 8.97837658315655 2.84764288451566
6.80891523717400 7.04833356467045 3.71717667165104
9.34443534323497 9.08609527167348 5.41809763492005
6.21218849136098 6.14740660259148 6.24659506192165
9.14956208837187 8.67633763365144 8.05000001177047
6.97840780368233 6.58220348869073 8.94664317252343
0.728488688302995 0.987714972000922 5.44042776323404
2.93422458563675 4.64096802122753 1.41887262154285
4.39204565850413 2.79565240656364 1.35491257092753
2.25296709697255 2.58171790658771 0.147804345350531
0.735652984069472 0.892999776056728 2.69744516338318
3.17595955946479 4.76537794024813 4.04522874728438
4.63579562612132 2.98150365453943 4.15945891379599
2.42990596109316 2.54048191081999 2.77085468917948
0.628535683538249 0.804621916038758 0.120474518209782
3.06931398344133 4.71198882483195 6.60907174909773
4.61402257532972 2.97173087080449 6.79801568879054
2.39617219343105 2.55979705504881 5.32393358305040
0.706032291111674 1.26910751787236 7.93967089624011
3.03320501376312 4.75478715666717 9.35928142107287
4.54024096489699 2.89463860996878 9.42811006782308
2.44020369712088 2.73427625840183 7.98045741825577
0.990576441562280 5.34838378792502 5.28839303801776
2.87579833406844 0.380258943509241 1.46223939859187
5.08302133252996 7.58361294029633 1.25159585749298
2.82731236675778 6.84604324783207 6.095385833020232E-002
1.11007678835642 5.67303630555698 2.68165802895454
2.85365479979554 0.375750353275838 4.11268532975311
5.32063353857946 7.86431029885361 3.90840560215332
2.99226690885055 7.10692732575585 2.77620414803852
0.916141770559099 5.32618811301432 7.516924957942865E-002
2.88828245403946 0.419430380524903 6.74653239361454
5.03024272545928 7.72198704265420 6.49504285249108
2.85709494800163 6.89106646713190 5.29051955314434
1.19329430503208 5.50611742403432 8.02992223020298
2.59549580077505 0.249289544990733 9.30738562225947
5.15236164107740 7.87730621770954 9.14241044197983
2.93545574950016 6.93011728715754 7.93282690218270
5.19445414201393 0.931973798169648 5.42251860993834
7.56062105381735 4.78917071208632 1.27599307641053
9.17740101686787 3.41686750773731 1.49622754257491
6.74776644355732 2.43446374248398 0.165923749713238
5.38943388603098 1.00986288406630 2.76000955769620
7.90902927516497 5.20470436020122 3.92024666316778
9.21438907677633 3.32355821893931 4.03275421581383
6.91481241685044 2.86129877803694 2.74726644471711
4.97345466871062 0.816564370305777 4.313898715482787E-002
7.68311654327886 4.96082063627738 6.53059941606628
9.36099649675387 3.55326365497896 6.69448432419445
6.91578234583647 2.68497297183547 5.37004557248685
5.40291191773519 0.936411109062259 7.98165825064963
7.83583541004397 5.06251155363060 9.08683637848561
9.20842390105843 3.41745817475050 9.32365167140830
6.95069000552938 2.78666673731793 7.99274881170701
5.37605382398167 5.14553823063688 5.30080800864274
7.82069128909680 8.68568696815934 0.694425951141372
1.09216718763348 7.83215462794759 1.44014114332179
6.92039376308599 6.89191656518549 10.5149046895180
6.15676217027303 5.97371420085004 2.68475712603105
7.48642727535299 0.735893049408837 4.28280613860957
1.08808596089038 7.83960481421437 4.07093500741057
7.92324836023784 7.71031679083951 2.74300190550747
5.10072137520743 4.91127447728838 0.225879117092255
7.48151984433826 0.609548879202748 6.73592140276445
9.69662486076953 7.77631681228497 6.58178919877779
7.16167315241347 7.13824865892433 5.31293829766874
6.01955872421973 5.95253921736820 7.84056987302704
7.58609696413184 0.718674883601225 9.34407461345662
9.71060956788943 7.71757377879079 9.62689377802516
7.63778233834963 7.72055050128398 8.00565915809108
7.37994785202171 8.06054623126419 0.129792352918735
1.40796473542568 4.50131968706810 8.22634965738051
7.72720222634470 0.858427006762595 2.02400429110164
1.55421426676418 8.44638285402463 8.18901211865378
4.86494768860105 4.57133589743385 2.42335311435473
4.94213035249347 4.91182452015615 8.25597632443995
7.79748149092105 8.04400025917713 1.56277964096416
6.71423673036440 9.03256448687190 7.80060832101826
==================================================
Total energy (eV)
--------------------------------------------------
-741.193809427055
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.619951617728559 -1.31877903127215 1.68716274146042
2.07161043207411 0.873261101641085 -1.77089256352266
-0.398734063882688 -1.20290708801336 -0.530495028137440
0.403105009937589 0.272018523977751 0.930059111076013
0.721402527806850 1.03091356616144 2.277688821016190E-002
-1.28681666134262 -0.343567909143908 0.120291085823738
-0.176626166827104 1.53462777671911 -3.814883604942076E-002
1.34312222244673 0.126043947282574 3.14539984999651
-1.18377591349566 0.525597881368151 0.322478804855550
-0.391180618054832 0.390240482252013 2.835380766828786E-002
-0.262296401424898 1.45631592706479 -0.981634690363260
1.67337582428256 1.19480727834065 2.07254029606112
0.268779863112440 -0.244362791992244 1.39377850316549
0.463029061168357 0.939507194897818 1.98088664322777
0.393800392652955 -0.603441573158054 0.904613742895417
2.39315032175393 0.272223686159886 -0.418989495301587
1.16550548451693 0.150460314056236 -1.73159225690942
-1.61347656928368 -0.506531676010930 1.66397827144798
-1.67771872970994 0.124639847924579 -0.355822275307363
0.835498643935633 -1.27167423671492 0.578369095754469
-6.775458464387951E-002 -0.184265311586227 1.28470188795566
8.978792776338228E-002 9.218238230980702E-002 0.854504914917826
-0.259885838384888 0.393880920193882 0.103739916456868
-9.342293795401463E-002 -1.53178325259776 -2.98008329019173
-1.85774724786501 -1.06719733595066 -1.47881969187211
-3.832873268071494E-002 0.670443912294801 -0.462096007210203
-1.043463012598816E-002 -1.13291913416038 0.880660707860434
0.746988815698652 -1.64627460431878 -0.477456769863421
0.473069690069382 -7.521298024117451E-002 1.11855408468178
-9.538619089944468E-003 -0.219980882832932 0.887701835267693
-1.74033609914882 8.510815145117194E-002 -0.217960861891181
-0.526009522988914 -0.270073002637938 -1.79520851269990
-0.397128571551067 -0.995582710590747 -0.539834215355842
-0.600966858652375 0.793538905499995 -1.603432155089689E-003
-3.761779214740656E-002 0.682975108522274 0.368881792338646
-1.20464489543041 -1.53262078619317 -1.50337687022567
0.378134717967248 0.563291562499525 2.43645135663764
-1.18715115516105 3.901224300804774E-002 2.839755330887455E-002
-0.144004226110549 0.140724904101138 -0.802251049789991
-1.14556548175582 -0.307345550590791 6.409019607763005E-004
0.949090204370853 2.73042396730549 0.174939901845245
8.662531153031906E-002 0.139579399871801 0.382105453591845
1.38208056391376 -0.575431820571968 -2.57756807451084
0.243202634014744 7.557021991448848E-002 1.999009849922839E-002
4.945785711985021E-002 0.268831888753212 -1.86655997557541
-0.977277903861046 -0.272064644789115 0.169765460609695
0.790116286625424 -0.116287545323517 -0.868135097449782
0.868551040739514 0.163126642749065 0.953310850432851
9.988700797737617E-002 -2.576114881912222E-002 -0.739248158562169
-0.399963635669077 -0.616598052243905 -0.343879787209870
-0.680816029096175 0.191562511149704 0.421373721479278
-9.402432857679331E-002 -0.471849343093251 0.283420325673958
-0.124321658620155 -0.722865814382927 -0.165352043486499
-0.458382141418255 -0.387303133766143 -1.15616577548689
-0.394804229666001 0.572593096035436 -2.285304919677861E-002
0.420754522456300 -1.63523373871661 -1.04394406083720
-1.20822798029141 -1.74295382326255 1.25972327651084
-1.07939618107568 1.51479957534869 -0.579480347409977
0.889664545394471 -1.20850530044832 -0.293428868904744
-0.528125595969195 -0.810442336165070 -0.311542036353104
-0.900243242171161 -2.80967635566941 -0.769876288961335
0.334288635242662 1.53348248014020 0.175908265555824
0.264259602064270 -0.860310473195686 -0.696605083130778
-9.033810972595249E-002 0.492826259594265 -6.635463448821753E-002
0.574253616781377 0.266276599785354 -0.419610159599036
-0.725796845929804 1.46444325793018 -0.852592131540142
2.26639097754319 -1.34186221668614 -0.605646663111510
0.339143770260736 0.893394603444683 1.36070015749911
1.16994709911458 0.847411561730782 -0.466781774031210
0.889428980220364 -1.34443266133090 0.210865782098476
0.454236093932553 0.463794150816462 0.741777069841007
-0.772555523367960 -0.191856223117731 0.170262106288011
1.33137750021101 0.220423910991496 0.257141787372921
1.278440853627065E-002 0.427883062357775 -0.820962720164650
0.289603044337010 9.033262030647977E-002 -0.907482393822558
-1.88977856074956 0.339733155417255 0.259102793629091
0.837660297465728 0.367348947705866 3.828002388802738E-002
8.650795560166760E-002 1.27316642820137 1.73930533833331
0.556856965693792 0.336621907346587 1.39458544044096
-1.12174210515380 -0.227987047020450 0.199195599550372
-1.05141860146033 -0.200757994864629 0.718294454082868
1.52880639584098 1.62921303911188 1.13236383291013
-1.15589648808623 -0.318620910908456 0.591506126684090
1.101243075349329E-002 -2.47557215868637 0.186978817825143
-0.799331466318107 0.833176513191591 0.535828454132763
1.55873692403723 -1.52403934256088 -1.53049208156196
-2.10999160366005 0.630602278239514 -4.151073111914592E-002
0.786797213506495 0.386245964418361 1.24050281049518
0.796967083530620 0.882855559146720 -0.397635711574092
1.01147254678506 0.288567090296615 -0.202169001632413
0.364906377251345 0.399626311987790 -1.37566917651714
8.795057800420028E-002 -0.134617909422865 -0.430576211895007
-0.108311588763173 0.882805887775268 -0.617862467933123
1.01833341373224 -0.249970865196416 -0.501186406077864
-1.27978417926021 0.651876245533752 -1.428548135699953E-002
1.28505090847956 0.285644788586847 1.03291986632760
-1.37624359188112 -1.07750580372771 -1.66020576768249
-0.373477708167705 1.57320606315752 -0.932029886234501
0.122614478935808 0.803048659116572 -0.445569253345849
-0.634795106336468 0.413273020627343 -0.455452462977744
1.01580686433020 0.601882930128267 0.683677546105581
-1.46755008027560 -1.86970595763992 -0.354661365455319
-0.361862215162043 0.304577971853679 0.709934593459666
-0.363165478925570 7.883861593780582E-002 0.767763315882950
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.1738765509565 -11.2908585784590 56.9227987430952
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.8498510380579 10.3636300636215 -5.02770479337592
**************************************************
Configuration num. 525
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166247274678222
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03398549184246 0.330108072423388 3.726991436762946E-002
0.831592047903228 9.03643436549420 -3.494730311311892E-002
6.228101307285474E-002 6.750266005907728E-002 10.5386758037128
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77296388728705 3.81171409400751 8.792561728356876E-002
1.65676161110017 1.77971925125532 1.43959512122515
3.72259864130323 3.86981945161876 2.72057366603784
1.65990754946181 1.67004755529765 4.10427252223258
4.12160159499735 4.11256485958384 5.39274292122394
1.70510270351913 1.88924793900852 6.66599235169204
3.85917104253152 3.86047242184528 8.02371496333614
1.50135099843828 1.88520120257515 9.29961650914810
4.63756090150222 8.80879009371557 10.5182648323570
2.06690684813818 6.22346963756222 1.44164729284684
4.16736680848902 8.35558124343919 2.66095716085937
2.01354614546402 6.16322569032102 4.00640636160268
4.74243699752717 8.85563571271559 5.26628418508890
2.00170633031098 6.23854453996881 6.55379084177116
4.05064512646329 8.29338638690406 7.89406968693924
1.97772015955236 6.31935584430757 9.37428388904157
8.81148213567368 4.51889796643643 0.117503322178615
5.73526675381504 1.91303331020046 1.39621800353223
8.18053056622172 3.96720808256351 2.73856885009032
6.06838822651988 2.01025130893591 4.04280842909758
8.79179756180891 4.54446114777059 5.29666291127074
6.16825164030252 1.82125653303742 6.61555290225294
8.18745143713179 3.92036093927967 7.95902436479108
6.07875391395575 1.85522284718463 9.37470444890634
9.42840239853304 8.98906961413926 0.153087454253438
5.97783774592550 5.89881171438007 1.05361941195855
9.27552940239351 8.96234987314855 2.92189084447424
6.90057430647849 6.94420624123928 3.70926556952683
9.46706854126172 9.12071127942346 5.44666208630499
6.20171995042345 6.13527901967092 6.23724724228429
9.09645232459910 8.72438879842765 8.01993353059128
6.99519568775688 6.60980517542107 8.94404743691409
0.823216371698841 0.851955154710484 5.45130468417428
2.85302387431918 4.68777665734604 1.40979124940337
4.37335618550805 2.88701788434979 1.40891432245746
2.27171030949105 2.61690381844932 3.734794144576780E-002
0.895890091570018 0.905634436589127 2.82174534436209
3.14563854546520 4.83299192795479 4.08245727993874
4.63862419942755 3.02458607129178 4.05992399484261
2.48527438873275 2.56346073623838 2.67863978799830
0.659372944088257 0.964902095380227 0.111745089126806
3.00310292528602 4.70875227181515 6.70532328593193
4.65783876913079 2.97202099974112 6.59899396565559
2.36891134071342 2.56640896036575 5.29985972641800
0.725937768832894 1.32800338159505 7.82965564531007
3.00201970201801 4.70970835094088 9.39180888754394
4.58040251682046 2.88600157929899 9.30835404845586
2.55727623944281 2.63232218989000 8.05134889973824
1.05016470340674 5.36612744935424 5.24599371282418
2.76537012941737 0.311543209395481 1.37578840724250
5.04805788606716 7.67919280277109 1.25448808397511
2.87349165435883 6.82675785373611 5.086890015454605E-002
1.08992318910535 5.71738744263399 2.66919618531211
2.90882935242962 0.403621428143059 3.97783854102513
5.29337985884915 7.89858253999993 3.87060108317153
3.07930196176254 6.99031868962087 2.73542830030970
0.803211115868254 5.40937298107605 0.158426266349701
2.90841112234350 0.495509374378853 6.68451905582677
5.09601516199951 7.71700574925354 6.50356727831339
2.93515965457795 6.82441641374944 5.32182040745624
1.08937350621047 5.50309568552210 7.99132283741698
2.74564788776261 0.357289807470974 9.32528546270328
5.24152175832954 7.80047641039843 9.15272751043095
2.96611668892918 6.94649347342734 7.91242471162107
5.15466039358569 0.906747559659811 5.41661813861543
7.59093616946738 4.82642105801105 1.26121187956516
9.30863285942779 3.38535167017171 1.48514107854322
6.71920062854665 2.56967466449715 0.205344992766865
5.42640751521984 1.06903920122305 2.69401180500464
7.91517081944330 5.18079538247261 3.98822827814950
9.23427416964075 3.45213934946790 4.04302959003907
6.89279514733640 2.93896287930453 2.78318936712075
5.06445233662119 0.833134299476798 9.237546354070326E-002
7.71709736142513 5.00080292088140 6.54735166257205
0.372531537203027 3.24896401090815 6.61945322112536
6.79719620731220 2.72583931257052 5.36685946983078
5.51939929997437 0.946488584889224 8.06221204989558
7.86347830454521 5.16971407411510 9.17301782177693
9.18017152248026 3.46512203128547 9.44418912412821
6.92421210431897 2.82248759536458 7.97789842832708
5.35117654876246 5.16677599706574 5.32073836342926
7.84475928742159 8.72593539557855 0.691304179942643
1.04941406901272 7.86469291801183 1.51440794970498
6.93129899683180 6.71727203132480 7.837311269428339E-003
6.08256006935126 6.01092873752039 2.68657289161392
7.58706950356524 0.673286749093481 4.24063133155685
1.06423460747949 7.85657295963701 4.14176767214890
7.99497260889191 7.75712409260299 2.79099555761238
5.11312812228640 4.95287418728422 0.192378346633354
7.58056427199439 0.661022778937202 6.71346322555670
0.763947726719420 7.49603364658749 6.42251567520640
7.19254251028641 7.19492962169393 5.32154436403241
6.02871221305301 6.03669732957487 7.83069786969625
7.65831973435671 0.724057041346687 9.28114793952520
9.65439382156319 7.74153482643584 9.65594082437688
7.77841644784932 7.72360498807259 8.06335940940962
7.29328756561093 7.97657226503699 0.301627732015389
1.39740943712923 4.51570646666674 7.96573067086411
7.88228920421706 1.08879409750963 2.14367738503358
1.46226745476731 8.55120605699454 8.01733455824873
4.81953367437150 4.68105606091234 2.62220894135141
4.89113864629185 4.84547837634331 8.25970023980286
7.72594659507315 8.26515496416682 1.70791943944169
6.72047731436797 8.97122092651045 7.93784926077101
==================================================
Total energy (eV)
--------------------------------------------------
-741.936786143244
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
8.045323390416272E-002 1.65831213319257 -0.223533492870884
-2.07145880625011 -0.155542366728310 0.534483117309005
-0.944743197800152 -0.455116847974984 1.11365402524052
-0.864952369296780 1.19572748438286 -1.69667009537369
-1.26136937454317 -1.20295338674436 -0.767388597350883
-0.282138425364032 0.114230307810015 0.636765776660143
0.633918101515969 4.319957549734255E-002 -0.223824387850199
-2.931614365480854E-002 -0.581775294808152 -1.92461196662978
0.943328800481671 -0.701618740128759 -0.446215881043735
-0.599236022740182 0.506677427712119 -0.258730643045329
-0.328436527862705 -2.32250678598907 -1.13088615508967
0.469698020520594 1.16728432835478 0.368846172404979
0.257175207969857 -0.274570600081788 0.566383547100574
-2.433096627141901E-002 -0.578935476862544 -0.516466922892376
1.39508196738518 -0.412644766889465 0.353850947065170
-0.136954440385755 -1.98735374582404 0.306826411384532
-1.35835045578429 -0.679844825587783 1.67370861009481
0.897918716614370 1.24614488950110 -1.89079490069213
0.859362780366182 0.627307814280960 -0.547373745421711
0.175003875675781 -0.499168547521310 -0.521911995818963
1.25873983363841 0.446592292983688 -0.184982216765028
-0.767435267482121 0.971830021495137 -6.531990665897032E-002
0.187807786674195 0.801686949542345 -0.912278571912524
1.18270817423037 0.771924036077619 1.46097864561035
-0.772863953446919 -4.817763202089431E-002 -0.358157545217248
1.17842471139055 0.503824651176397 2.70809563150621
0.454122139056679 0.730314084312703 -1.12372533685408
0.509664043824134 -0.512679923276235 0.188086125164283
-1.23323248515542 -0.541826624792333 -0.618756724037880
1.77528798961976 1.50397114826089 0.952110036202028
-6.481302239535870E-002 0.213806896191792 0.339203050777001
-0.765598345698305 0.248316581193492 -0.677809403599671
0.752769316753823 1.62419321911889 -0.567535804013057
1.18776553964556 -0.978922161735320 -0.550351358273143
0.675907986840314 -0.450262264651775 -1.27599473354886
0.695722915140219 -1.08238207323570 0.841575484922963
-0.677628440234965 0.283800516850339 -0.550071248267880
-8.795823449923115E-002 -1.98660718276111 -0.335356856057885
-0.549284933463999 0.206693727770867 0.559655615491454
-0.396902218549079 0.167413635127272 2.11670557088040
-0.530981958946476 -1.06999859797738 6.001679386525317E-002
1.10182824586067 -0.252919713735819 -1.07513236817767
-0.235894907767845 0.651318241107568 1.40207305332938
0.840639155095571 0.261451394541249 0.216221036323098
0.321946771253588 0.590319947608218 3.41568282998561
-0.934033340266645 0.522973397463279 -0.662525007597703
0.907171841167206 -0.150378382793198 1.23381129949752
-0.717063170299273 0.610626491352322 -0.698363276059936
-0.842754097816543 -8.359735778544278E-002 0.874119015883357
0.245800195024350 1.12383687262521 -0.205682608475900
0.383100263526870 -0.329883632086695 -2.636176506195536E-002
-0.606919937011036 0.509927703730649 0.489765183103064
0.193396685874116 -0.493839873834891 1.54198088785745
2.562764948529098E-002 -4.247455958489719E-002 1.41775654777787
0.997813222016712 -5.334491423053317E-003 0.644775139378542
0.432346000951990 0.959122732005812 -0.374002111819229
2.22415449113911 0.397579305538217 -0.275241056921828
0.266052037614093 -1.29670250472607 0.392704433596130
-0.614043187338619 0.244945655148725 -0.110380589393692
-0.268622559130821 0.621256602870744 -0.153745857519453
0.997915285118596 -0.745913682485480 -0.266663399169872
-0.378108761671137 -0.244505965882855 -0.991702186701860
-1.44281268235495 1.64048455700692 7.521165557097036E-002
-0.583592285448981 1.10924623054570 0.986505077306093
1.83788697906303 0.401079878876454 -0.499840230714931
0.130169196659102 0.113220628046216 0.427462698702407
-0.117287984556274 0.441060325859458 3.490437638302199E-003
-0.924545743161676 -1.38826963632592 -0.376082526624709
0.346270080488151 -1.13817637767027 2.14029302105817
-1.31112810845699 1.04467627530900 -1.15009441757369
0.929022514022332 -1.78558647729060 0.432849069505736
-1.15589156144915 -1.05280223020849 0.192528030389857
-0.501388413244145 0.242609209951193 -0.295022368078988
-0.494589181410227 1.889260963150844E-002 2.418371988379214E-002
-0.567215712833534 0.246400695653476 0.764691293886256
0.158209553804728 -0.477765841987740 0.217390158935501
-0.278593099742981 -1.84191483191413 -2.14855991443959
0.363641985161927 -1.06007256233446 -0.724667072631895
0.882336010231447 -0.950149697607931 -1.93052428479432
-0.205564791427107 7.076035780425309E-002 0.458823395572140
0.203014727160471 0.877935136480004 0.175346441594804
-0.171427563393157 0.621926857758619 1.37766614446609
0.116602482434018 0.562194157560359 -1.16340965243184
-8.311815036861432E-002 1.01877753567206 -3.573334838719822E-002
7.454441110498236E-002 0.324573144169909 -1.15102056774194
-0.420947117121657 0.747528647838455 0.936901045684000
0.262549708051170 -1.00457946113195 -1.32599405516546
-1.01567958787763 -0.319653128892506 0.649241632046403
-1.47767398493899 -1.07779686489950 -0.945600848631341
-0.147941825924996 -8.015075219881743E-003 -6.777267771758248E-002
-0.616128703703522 -0.327660045038889 1.24860645996521
-0.969750502976575 -1.24303352938023 -0.194305639869031
-0.129749908188734 -0.460589037041165 -0.582961480590019
0.249043547480585 1.16433208777219 0.897585066372449
1.29105774197610 0.767083446304588 -1.02232384151304
-1.11134555786530 -0.255511435213603 0.109061433437130
8.185691089304092E-002 -0.307281923561277 -0.968761455813637
-0.370511423800794 1.63029612844994 4.705643143920374E-002
0.263819073563646 -0.928681263415463 -0.739296641855274
0.347127935671695 4.554325319835368E-003 0.562230023380204
1.02405820418199 0.830077555741267 -0.364537058804957
-0.548811662969056 -0.790681825656418 -0.683761499856881
0.245454628422487 4.183953798020342E-002 -6.209578502506991E-002
-0.318820346441825 1.14487636775792 0.544407718499907
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.2094179348752 -16.1017750095195 41.9877027470057
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.56946778532881 2.41831552986060 2.04465877251757
**************************************************
Configuration num. 526
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166247274678222
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98147530899526 0.327529415451395 8.885205062773405E-003
0.833325703736316 9.05346667620876 -3.767817617315399E-003
6.244366526967438E-002 6.767894903396833E-002 10.5661984576723
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84337072086583 3.96952376353538 0.103755977044552
1.64072633173505 1.78078441367184 1.45421403503954
3.78447190380036 3.85246922254947 2.75388846141951
1.64866886435401 1.77324456809977 4.20991226878989
4.08076740561248 4.05315938445031 5.35839206303564
1.71549798013906 1.81622213076901 6.78523127216697
3.86785062061953 3.84281632495398 7.96420760121377
1.59931927201375 1.85513221108090 9.37061882242796
4.61560282294798 8.83693626634684 10.5034976734784
2.03849794384664 6.33470407082287 1.44808915520673
4.25396635733508 8.24390521333575 2.64903359413800
2.04724814715642 6.24946383240412 3.96553617968484
4.77655130297278 8.88451884748070 5.26418697370261
2.02881814420961 6.25594283305072 6.55669631265098
4.16004887588477 8.23051385398800 7.88206974109020
2.04681234482654 6.26060380511635 9.44515670400747
8.81051412308507 4.46687638321315 5.665745792594695E-002
5.65448521181455 1.85739373838024 1.26414514206259
8.24975707130262 3.89417118776348 2.70776974450700
6.19665959243979 1.96609268897053 4.01296367617095
8.78573772289414 4.60985909667992 5.34255576040019
6.06126929230521 1.88461167029390 6.57432083140194
8.16357194913178 4.06464287415820 7.92860539762661
6.15422458018218 1.83342459932198 9.34158394684600
9.38758996707645 8.97402125155535 6.892181936508145E-002
6.09703382009170 5.85488448981778 1.04177681466419
9.31062011667795 9.17850612659279 2.87796077878599
6.80611631335349 6.75952674463823 3.66970620269018
9.24657518352219 9.14668551752742 5.46626991455396
6.19625909962304 6.18380095506701 6.28107039417009
8.96363504734138 8.74483068573623 8.02048651040891
6.81430084499612 6.68541187510475 8.96791538891857
0.724434599269181 0.974751490638841 5.52065609110137
2.95107545206535 4.71909734992481 1.41047871499074
4.36139073930092 2.90425887335318 1.35932014623337
2.32391706977722 2.51741170795320 0.165874830725234
0.854985152296474 0.997303126154680 2.87957006538096
3.06906795776502 4.69978260646140 4.16953077070866
4.55134207950865 2.88114244882059 4.07683360448720
2.43581079388141 2.55337614392957 2.78792045690960
0.680716277041848 0.862687897481679 5.216540747599441E-002
3.10491556229217 4.75673884125325 6.70951227074990
4.65365434673781 2.97302913749428 6.58183093252141
2.47231676206260 2.52660475956352 5.43935733600701
0.699616721204612 1.46720246060864 7.99623412700501
2.98809153122070 4.89722056158614 9.40263988105955
4.58441229128027 2.96158766229766 9.41022488317255
2.50946270454620 2.83561355686854 8.16366734564468
1.00566516814150 5.46648477592019 5.30642140381480
2.77275904848800 0.376743528604092 1.39545010267912
4.99191269862960 7.61628900677433 1.17971819016457
2.86472118903228 6.91724242316683 3.806598331067380E-002
1.07916570165759 5.78389504458568 2.72231547094457
2.86422183236768 0.350156109444340 4.09190485524979
5.43998811045789 7.91165004382893 3.85465982760028
3.10960961726217 6.98449751766629 2.76120783164575
0.853796484127439 5.41486025148067 0.120626980921677
2.83635303344108 0.437465615889473 6.65284774468758
5.20385071230313 7.80785003392255 6.51493788089486
2.92085096902591 6.95208057148129 5.34161023176250
1.20149459125918 5.63319988485788 8.05447934434107
2.84034025773741 0.461517421092659 9.24470285814058
5.23616137267475 7.93199120361102 9.16706618350901
3.02555235655203 6.99344132648678 7.85769080354273
5.31760198497835 0.876837127081133 5.36236628684360
7.67657365556037 4.83639147406071 1.26849672049519
9.25720562206732 3.32754105349313 1.38455868588640
6.72018001147192 2.42512700991571 0.212416832682378
5.56294667217194 1.06241131609080 2.67908037200862
7.80186288219060 5.11648485132191 3.90064022218277
0.312835231604059 3.08914519488667 4.07744342069874
6.88883850658203 2.95213340519241 2.83559436989795
4.99212267606282 0.806257603279810 4.185699756963661E-002
7.62266376974922 5.16090434954580 6.56604418773903
0.348458735507545 3.35567868711373 6.72985546021028
6.93532916888858 2.69090210261664 5.41129895687288
5.40431309766026 1.05836201464438 7.99312231505357
7.83715506642188 5.23822452218867 9.12522781502686
9.23497393646943 3.52795701367261 9.41701409809556
6.94375194385159 2.90216581190910 8.05619012474493
5.28480290643127 5.26894585089729 5.32845032523620
7.83898834651991 8.82200801057941 0.743534714202235
1.09493471509700 7.91289335748643 1.48212070458668
7.01858518496072 6.86295869027369 10.5548474699776
5.99441578519922 5.89830808089050 2.59186534686698
7.61437064365041 0.844749285459794 4.12999006662527
0.960418727040578 7.84488128088161 4.20590616022524
7.75135877799445 7.72654909254487 2.84472375778224
5.11649551440479 5.02840181654168 0.104499047764728
7.42653502100819 0.699771320004622 6.70027173018639
9.63471852975608 7.82712450306053 6.55541357100845
7.15986827164746 7.04061432365883 5.29825053962272
5.87688598187289 6.01668623485828 7.87576173048348
7.64803202265981 0.786223411883090 9.30023544513070
9.70498622590554 7.83194230797470 9.57645308927281
7.54816698908162 7.85575636657736 8.11067370930809
7.32440189466041 8.17061509869719 0.185202015186694
1.49885985638040 4.71973499439090 8.16820981051947
7.93623378898744 1.09075445905487 1.74153929399831
1.38113747290503 8.71431471191703 8.08063838736345
4.85101409852375 4.67779435391978 2.63249984393215
5.02714576977798 4.66717659670295 8.05327189276104
7.61859512567753 7.97609920810973 1.99297399906770
6.60991031849503 9.10941613896304 7.93156476107846
==================================================
Total energy (eV)
--------------------------------------------------
-741.425333357536
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.870982979999642 -0.314684094841618 -1.44121783056332
-1.17438273357546 -1.03130114670524 2.02540087185568
-2.26853569030730 -2.01705274815843 0.958955439622039
-0.645183368625973 0.118996159977636 -2.03331000064631
0.224207180850779 -1.737763444513829E-002 -2.187897170017107E-002
-0.516384778847258 0.739411730898242 -0.400288436464837
1.24212568148582 0.246678767642259 1.81196116546330
-0.416763551069126 0.263580221977461 -0.773173528763706
-0.285941082761582 1.016071547166175E-002 1.30893275091807
-0.608304104530787 -0.699477765117397 -0.783692568472712
-0.735037450281298 1.01862886442829 -0.990225948395594
0.248154421088803 0.376283508659863 3.51714683145720
0.656646031941456 0.717397309354548 0.459635995437281
8.099551460671908E-002 0.465428469301534 0.243141123382427
-1.12001241720814 1.22349684439307 -0.613470186594897
-1.50842478373121 1.04903810926280 -0.504469151088127
-0.729938467861229 1.26314024679961 1.54041532672650
-0.389869625794482 -1.04402061187550 1.56679978815881
-0.867878167419346 0.425302299235138 0.465217314095784
-0.833079428996189 0.472869973518518 -9.444406850921885E-002
-0.496506580798762 -2.224743175777572E-002 -1.05916296175182
0.723451701725215 1.42471715121213 0.372907873012870
-0.572132094544165 -0.641889450132418 0.188532883918015
0.723718393174683 1.69990286489426 0.967481518664399
-1.48513032633330 1.04083938590584 1.15729025665633
0.783280242135090 7.735088528499286E-002 -1.70402513796940
1.26032393671575 -0.209248597664050 -2.27997632330119
0.594206259648387 -1.23184590614973 3.14942654675409
2.38842053779989 -0.415828858050816 4.767299336475712E-002
0.148970269748306 -0.352845319397395 0.979692497146929
1.55251610076181 -3.814087124691279E-002 0.348707021102169
0.230668228527043 -0.378143327070956 -0.191973918086572
-0.121117791798591 -0.137252147008029 -0.339994312829658
-0.518274590688772 0.586733575413886 8.831736506655363E-002
1.13271995071585 -0.301114837284662 0.103683559959900
0.515571330068435 0.698702499961378 -2.22206239454250
-0.766185079623108 -1.04724678351896 -0.377761289772646
-0.725341948594503 0.686061833422665 -1.95940366276145
1.17325039589280 1.20687506816108 0.518940382520923
0.492575564872292 0.846783941055460 0.393849000497702
0.509073800253200 0.551702702250120 0.479215281473707
-0.468687711869590 0.146617305479304 -1.55109302728228
0.186578412850871 -0.360759992014825 0.756675263254868
-0.439710022622556 0.422812150242384 0.589474242096522
1.32755723500165 -0.494563217094192 1.04077016010220
1.89056387448533 -2.67446457620025 0.123710370105367
0.421114312595841 3.424950268202888E-002 0.103707771956129
-0.475042102354640 -1.52858300625970 -1.68548626721948
0.219088800376740 -0.299603533589909 7.702491731048654E-002
1.17030030659596 -1.23035374217304 0.376989430516860
0.232544209725290 0.730043721254203 0.684793798443471
-3.269163323981464E-002 0.684174110946759 1.52639694248381
0.640120442271752 -0.766597647096098 -0.278716302901674
0.651940032766837 -0.916706943514376 -0.850428191957943
-1.76453083482083 0.224583525784051 0.116950815010916
0.261996091148331 0.641517069221704 -0.224770700300536
1.48005065660320 0.447275089315792 0.478954872428542
1.45406887692068 -1.27663134062884 1.41679484316605
-0.657672831346945 -7.713197428488795E-002 6.172708913772946E-002
-0.610583268106681 -0.719087497727873 -1.09925575751358
-0.918137400092165 -7.645426408132390E-002 -1.02653610319743
-1.03401335803265 -0.558355198199962 -0.283871060454369
-3.032273520852058E-002 -0.883286076656043 -0.178393979837488
-6.983350645459623E-002 1.35963964554361 1.50846840666554
-0.726994986007386 -0.426735731037091 -0.543351192816538
-1.19634400381071 0.628357428834574 -0.441166834797048
0.409282078958674 0.112232202096606 1.16065597238536
0.182558090548445 0.859791308112824 -0.809297893842565
-0.629685688079511 -0.543898848696020 -7.824065577254274E-002
0.911532879100532 0.445803095950922 0.527492483186949
-0.173853692687608 0.618168353202845 0.382566972105264
0.764628248639595 0.555494105771061 -0.783389396478300
0.291344315439510 0.430438968021310 -0.345950491726846
1.12864447203199 -1.78889458478131 7.674741849857310E-002
-0.287278615674081 0.707202269452304 -0.824921889418341
-1.57520112656378 0.448294922805263 -0.536701016979043
0.313067490596890 -1.57947568435090 -0.504448618409841
7.907626356480556E-002 -0.138752197080321 7.403864218292897E-002
0.248217094644643 -0.591135930698706 -1.29765295097671
-0.729603883157447 -0.417221768287777 -0.280034851854106
-0.652786026109267 -0.690279063286734 -0.119870467588618
0.164235890630710 -0.655669822242555 -0.362580912145041
0.144293631860781 -0.451764159241058 0.620397803200140
-0.551118779127839 -0.303333047097243 0.499962846067899
-9.314685344157769E-002 1.17805839436666 1.07073602112153
-0.712698585464946 -0.613422620768935 0.987739997128226
-0.471650951252611 0.873904342449997 -2.15618583605806
3.07342752396790 -0.455140403526432 4.91834635195142
0.980864567662111 0.470296855919435 0.277134723752206
0.616532494193684 -0.871904825131302 0.109936968080124
-0.601067204664186 0.570450156508358 -0.178238321873130
0.209642588337664 0.980769525882501 -2.04754148359346
-1.780311362537343E-002 0.772570141961378 -0.566475391170448
-1.11020002114312 0.331402757686902 -1.03346535776062
0.352928774893406 -1.05374534993292 -0.746885495502573
-0.113660018875500 -0.122832865935785 4.135014560885710E-002
0.230436722505436 0.430484273957472 0.439481750246102
-1.472128188639348E-002 -1.31013977978124 -0.361059513848935
0.574075595585969 -0.794094333518603 1.68429838429879
-7.761641079285174E-002 9.968284490922180E-002 -0.328120387126513
0.787490786809941 0.421941466805721 0.266647643483139
-0.944642960593036 -0.649015060939444 0.215119420341234
-1.07580734373359 1.76988635525867 -5.89378444060447
-0.173398648858648 0.604766517514295 0.305211376314702
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.3206751407256 -7.99588089119050 58.0394137562028
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.0837408180862 3.04185804959101 5.70283713097330
**************************************************
Configuration num. 527
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166247274678222
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97180728635874 0.318230610716349 1.282932226208051E-002
0.830723803566281 9.02420235093009 1.348676700405745E-002
6.277918599648466E-002 6.804259985541572E-002 10.6229724886463
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91737021075396 3.88899242670275 0.128835065082415
1.52943391526147 1.70592201417501 1.46911590844283
3.73948051513675 3.84124518247871 2.75465990087392
1.60376307326140 1.81525755692983 4.05002032104203
4.03524850077885 4.08318517513694 5.37695913245261
1.67223571536856 1.75197582442304 6.72824489645287
3.89037899245733 3.82872607564368 7.97677448735089
1.59305472672938 1.88295008281193 9.31192970302310
4.54534865210533 8.76541144864079 10.6323241521347
2.00835659329611 6.24106693778993 1.39082579683042
4.19445916861063 8.27198153411788 2.70174943677807
2.05740191877230 6.19151925665698 4.01819716821793
4.86459164813596 8.82421030995998 5.31015325711893
1.89460238004512 6.31352545481348 6.54002777557464
4.11246838130752 8.17514343674002 7.96900474946721
2.07388627270116 6.21220523013209 9.35886501653793
8.77050073652408 4.56686565472485 10.6372346395031
5.64736922353992 1.70691920013921 1.29115214783551
8.17110492227907 3.99329736678452 2.73566183026379
6.06196429105045 1.86963589965816 4.00302634194715
8.77195567557277 4.54580782227249 5.36974178013623
6.08862308298179 1.92907820610017 6.67567629559915
8.14810616265319 4.04077257407257 7.93054678468768
6.23976216851401 1.98953421444727 9.40809774358066
9.31315885675625 8.95008508523717 0.148912853607820
6.13441925192596 5.88124883108063 1.13180321403936
9.23814411503015 8.96636039749815 2.87928603175834
6.98018536952534 6.94191183671932 3.77070621390878
9.30175791877979 9.14875016316460 5.48113107809567
6.28206808870335 6.14221349046136 6.34813571762388
8.98680030241809 8.73936346386910 8.08230667974757
6.76054213084195 6.74096237795909 9.03933879489120
0.749344995738105 0.887568295132981 5.38290374728536
2.88774589416015 4.69885200617074 1.36609167721420
4.40137864446204 2.85130424432241 1.41519256169089
2.30403325110921 2.45820043246173 0.128890079786303
0.846381549204467 0.901373413021477 2.91588875598357
2.89898766649106 4.70186058170849 4.10194380549776
4.56130708735026 3.07694357207970 4.08616480561739
2.40660280416257 2.62231577728398 2.76631949066819
0.692745118534752 0.787878321068745 0.144502474436634
3.00184685995309 4.74586028957123 6.59062063798529
4.59918559181819 2.91708188885796 6.67835842036621
2.46915314041821 2.47396730713400 5.34480408817184
0.651987770186751 1.38623595584478 7.97100460806930
3.10699805572872 4.82359438040709 9.38862937122619
4.66846846423216 3.03767805319097 9.39168496079716
2.56794428298191 2.60823233316429 8.06148863401248
0.947167544341574 5.46711232993389 5.31154397955116
2.82764652151245 0.424598696444951 1.39200587639825
4.94716313261252 7.61650962056170 1.26994706611530
2.86474318792119 6.99883938030329 10.6189351837976
1.06895048321617 5.77391944886553 2.69559305061306
2.98242963054682 0.388482621016679 4.12981868552354
5.36823603859096 7.80969192453215 3.98355353288913
3.12933229570212 6.97776880385429 2.72632902262621
0.909560383485781 5.37362660016708 3.054198437169798E-002
2.95303051890890 0.505422943492292 6.88922535239913
5.09486119145421 7.75386966234557 6.57243802423991
2.81171928329984 6.93928939001836 5.32903663926102
1.25262395298499 5.48836100583997 7.98580049162560
2.75326284352449 0.362276173679746 9.34008708233624
5.16814340399997 7.76413231758142 9.26112496221225
2.81408242972297 7.11586518431536 8.06597457017105
5.38828598511457 0.775992269069736 5.36445850155329
7.59880122821849 4.88748292409938 1.25962659488381
9.21800026327399 3.40966611797453 1.52779272028119
6.65710944236493 2.50730696950473 0.266624792218852
5.39737001924769 0.960033945650320 2.70387040342987
7.86487365098656 5.19194906624330 3.95608463375370
9.25828131673570 3.41695519330583 4.06176332725122
6.83230404816553 2.95371564633059 2.79203049715394
4.96255597930079 0.754392892472491 4.025669653313982E-002
7.55570329658567 4.96009818617746 6.61327464862129
0.401566886953452 3.32421398721568 6.76969560399336
6.78633323596666 2.76189968008151 5.41524597826145
5.53739615714621 1.03949727086430 8.10138770356616
7.79035226328444 5.10796493872961 9.20962677701879
9.28921627901087 3.52341035721086 9.41306861100258
6.84731064652193 2.92540957443732 8.03628359139228
5.19648985952805 5.29974431742140 5.36098645965508
7.81644128418936 8.81189146589314 0.857448939284383
1.06064173643127 7.87800753058735 1.44714116616535
6.95841563905485 6.86807442127266 10.6260302639612
6.15135038443789 6.11322484356824 2.66395588859605
7.53545893968443 0.742684116484135 4.20577441128063
0.982185190960336 7.74476629416892 4.15424305061429
7.93891471039993 7.79465326779293 2.81875762057463
5.22798493721401 4.93815443224755 0.238301380333089
7.58901437791662 0.751160023060996 6.71028718019529
9.60311377577636 7.80149884232524 6.51195732339083
7.26242520055943 7.16399873716450 5.39773221109296
6.02136566369234 5.96090590929649 7.89184392793778
7.58782112904968 0.835426474472566 9.33156743412447
9.55684244770956 7.81499465691564 9.59177016729928
7.50928905398410 7.82479384349432 8.02998666716674
7.22854326429859 8.07881030563723 0.280258512446330
1.44946906622755 4.62130413230102 7.84051054286626
7.94663625313082 1.06245218173082 1.89273640931840
1.45057373405296 8.67823338633691 8.13463950968086
4.73306146216096 4.82602681585494 2.65922795130799
4.78857809460164 4.83003912086661 8.14511650763496
7.63525812667269 8.25006020620814 1.74328356348619
6.80210229917352 8.99443983097706 8.14462842422396
==================================================
Total energy (eV)
--------------------------------------------------
-741.074922037023
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.50341129230866 1.13102387200082 -1.61117834099728
0.541866813077656 0.603060392698893 -0.503180009097160
-1.64113970881401 0.231785798956207 0.157531489564976
0.776805427461214 0.485413173949061 2.35017879912382
-0.631164370980515 0.343940782961548 -0.286558545928283
1.14217187457243 0.347340265437303 -0.573069736285073
-1.86122526276334 -0.872844298330578 1.15813873156361
9.755485217368462E-002 -0.618515707523043 0.805590848632457
-0.452919740527877 0.266107170412549 0.208868451152794
3.675077969737164E-002 2.176041026259149E-002 -0.225290254409649
0.116596570783470 0.141184963220426 0.119292461680736
-1.08266251116715 1.08906840637219 -0.613363134514798
-0.785059216451613 0.642819724200760 0.486540565265635
0.904802798173903 -0.457298827035577 -0.196613152256884
-0.760650368382925 2.72498281041326 -3.769163810598967E-002
-0.330295268670611 8.199870760609435E-002 2.32053345238708
1.27440917312655 0.149465811114669 1.01835278771495
-0.647375425419072 1.01290148752391 -9.608560353464803E-003
-0.834502136699127 -0.851075509509889 0.522130151630033
1.63531214731091 2.14101597155154 1.24211158265090
0.374379264276534 -4.964405476353529E-002 -1.79206343312813
0.263830052785225 -0.124619135391288 -0.671099233033946
8.282077450187365E-002 -1.57772176912384 1.25646482136595
-1.42193117465153 -0.612796975158471 -0.762605771561509
1.18861229839483 0.269860961473360 -1.88480022667514
-0.837852629235652 -0.654359833616232 -0.393389218108672
1.18939649542991 0.540860737804300 0.454039664961320
-0.995538749376490 -1.57104528306649 1.12217466220960
1.06110967912586 -1.84844267330657 -1.44261942484211
-1.63017207056160 -6.131375122383710E-003 -2.88180003757947
1.78034746391755 0.257766559188354 0.205313745216376
-0.387561575582071 -0.456478830026594 -0.554631106116340
1.48864311808589 1.43583164341687 1.38817470198021
0.977757172529242 -0.699052904377041 -0.334996690092335
0.396180693940402 0.131054267457083 -0.178069290040427
-4.289268147162141E-002 0.563826731839613 -1.37068650315028
-0.154470673732817 -0.372313142276854 -2.21483598795622
1.63246185732591 -0.524535900090562 -0.448218603994094
1.23525159932725 -1.63246227339064 0.298272291462073
-0.299441152156301 -1.00552232215773 -0.413579826974663
-0.542704799475458 1.82787151446843 -0.697692304875680
0.473616223374881 -0.546529481307822 1.07569089869497
0.568641267075555 0.489679569358941 -0.681578502305999
-1.25593999384464 5.091491864109273E-002 1.43600051260776
1.40413128057708 0.933209537241143 1.05213075345132
-0.232260430162615 -1.16285934970759 0.609438118186255
0.603935454434513 -0.869591342489129 1.11726247567241
0.153258122887668 1.54873895379549 8.565472271802037E-002
-0.657669520329848 -1.03276859058171 0.581203457610457
-0.205812548608936 -0.882456337138328 1.52646259505948
1.01353197308661 0.134434615500368 -0.442289876401787
-0.352412653186917 -0.413076132796791 0.760562318276456
0.719886308365575 -0.836011895335540 -3.189576581018722E-002
-0.730309646591242 -0.566467374011636 -1.63887472425797
0.165346986934537 0.321638831026965 -0.425159380397930
-0.976593513999655 6.379794081744301E-002 0.527174091057869
0.116785815949733 6.011520786154347E-002 0.495852913374223
-0.136979603650227 -1.39604502585309 -1.57706739100798
0.329053735235272 -1.53228979412459 0.762524650948050
1.06201233445446 -4.767967601278517E-002 0.594052725147799
-2.69265771525325 4.90397701914335 0.363383661851105
-8.509204597848953E-002 -0.555014551442475 -9.252074209649931E-002
0.449050815876842 -0.229603362414438 -0.375336417830720
0.961840765614614 -0.375537218301800 -1.59518559642963
-0.650599839678654 1.51707297354458 0.356591297379125
0.196832215963248 0.234786958921638 -0.224200570636434
0.602477502529704 -0.543077546362129 -1.53444336486049
0.492445590740981 -0.384707638856107 -0.683458266198387
0.363745105486086 -9.999989499762391E-002 0.674761290471685
5.900962861438524E-003 0.105374281487845 0.583409753495032
-0.504506000786699 0.279689937647474 1.10864206575742
3.745117314063415E-002 -0.763481421540129 0.674133254830373
0.545002470887577 0.633096382511892 -0.172326069227917
1.58863984626825 0.209003873070879 -1.85641505724761
-0.816540966141876 0.773066341935856 -1.33259080733602
-0.812996376176152 -0.694469019920762 -0.871647406278875
-0.159600806797648 -1.53680021175391 -0.667139061421132
-0.329374890787394 1.53077504770538 0.426732710301404
-0.440738181481311 -0.617068781266444 -0.230627415196093
1.35643212967739 0.723083277749719 0.253771900512458
1.61013582761019 0.632371194059491 1.22676957489654
-3.20786418743014 -0.621658205154851 -3.57304986067956
0.177538009211571 -1.13437753546233 1.06202852829195
0.901587790644032 1.30007228056930 -0.100019697952298
-0.141401638660077 -9.980657199846218E-002 0.821940380614626
-0.192692710776884 8.104961402452565E-002 -0.782330569066427
-0.813792040141767 1.74754950261153 -0.879422079666317
-7.566283801957369E-002 1.962237758747692E-002 0.385666832174582
-0.385543427041818 0.421391780762972 -0.310854275834352
-1.34800530386522 0.154941490295209 1.32987524990153
-0.331866275581509 0.508789543720101 1.28041446803028
-0.888525111483249 -1.16667165392022 -0.170383600786977
-1.12324079312899 0.153576521789168 0.780638031673771
0.104857582784029 -0.231673054007369 1.03947761533763
-0.223303430950326 -0.702666254001366 0.248065854217243
0.376234401777461 0.628643191003262 1.35976135506931
0.696276539786464 0.702421212262370 0.540673140224132
1.15620961077805 -4.98932608517242 -0.510285534564049
0.245801733579492 -0.538642809584551 1.05494157093872
-1.08862887241355 -0.591527317314056 -0.417209239120642
0.564086773249826 0.321762234028322 -4.298092551618610E-002
0.937777286917642 0.596209349348928 -0.688534317037211
0.306953520973754 -0.365552376239379 1.13195267359772
-0.770285628751894 1.24053627846478 -0.453354076984335
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.33336983313748 -24.0616673835344 19.1368979401083
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.76662607030787 -2.25942667367692 0.605887844048958
**************************************************
Configuration num. 528
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166247274678222
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96171577901695 0.317335405583775 2.921669381399548E-002
0.828775236036293 9.00262060423439 2.062386701893917E-002
6.301098162060947E-002 6.829382925016202E-002 10.6621950191550
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83009142918232 3.91597698492572 0.102609999463856
1.59844696095108 1.70978460728567 1.45103689404752
3.69828951221758 3.82882258112246 2.82903798540603
1.61876777794705 1.77338809580942 4.11698943241058
3.97420829105781 4.02876819751479 5.49071321124399
1.66310523743079 1.76643157947804 6.69953203576240
3.87694556861761 3.78804919750370 8.11683670341882
1.55295183426762 1.96410309465302 9.36450221699920
4.61269974364942 8.75109842359023 10.6825337946075
2.03336167244275 6.18188040237913 1.43003847500043
4.29829104211524 8.28873208414064 2.73897925219024
1.99748802714758 6.26115813057678 4.02046311935229
4.78311949444304 8.82296009127805 5.42028848537502
1.90092818294562 6.30066943127346 6.61072457430582
4.05956558843646 8.24783861550886 8.07941522636571
2.00509327274580 6.19537802211072 9.49045514111520
8.71519045716765 4.52583328264514 6.127509123941997E-002
5.61593010440719 1.80828434044815 1.29559342808795
8.16874109633565 3.96887607825197 2.78217967120062
6.09372191423188 2.04838475294397 4.06279693057837
8.71836556108146 4.45301625701490 5.28815392200126
6.09200921209436 1.91988738258867 6.61846375562196
8.09462772017687 4.03341197182279 7.97642885774744
6.08608155219808 1.86572436151273 9.43092407708713
9.32471435133760 8.93214439251553 0.193388259888300
6.12854217864035 5.93965089240575 1.16400871058778
9.23050687468289 9.00563750763844 2.86040360628282
6.90004355169112 6.86245264268200 3.87393579281955
9.26258153790220 9.06009157133738 5.43249687388529
6.13777001488901 6.15925997256662 6.30747527260850
9.02372123870950 8.92742843037086 8.15795898323030
6.75411818653212 6.67333754392765 9.01683909593295
0.808536676078144 0.914811121519107 5.44070253963613
2.94006937065938 4.53558655256738 1.43795274740080
4.43515685302997 2.89623764596038 1.42069267465825
2.40377573999779 2.40054145619868 5.412959577114075E-002
0.803976530935006 0.934132321822449 2.77795393132455
2.99942295137615 4.69316475357225 4.15068331084015
4.54227692415418 2.92310693158210 4.15635201648983
2.45532260538511 2.49464871767663 2.79222824869532
0.586460909944055 0.959506244007042 7.912987105490382E-002
2.90472012037830 4.59161523251811 6.69304047634388
4.64337566823053 2.85052016858105 6.78931105252456
2.44035173403761 2.49233131977108 5.50241827735078
0.782260246512779 1.32431256525990 8.02856010857264
3.00178498691497 4.70878379948896 9.45138000520036
4.74650417158350 3.07987868829936 9.49355514077191
2.53384143754553 2.72620255000534 8.12116565097303
0.959514691415281 5.40777909950450 5.31977141036629
2.75854790897141 0.272923666885847 1.41217905869990
5.13787620776804 7.65345949748019 1.28492173242166
2.85865715876235 6.78731348699451 0.106783100020955
1.07978090888118 5.67239334644834 2.67748768845334
2.98764529665176 0.458536446833448 4.11943202128569
5.30209740792265 7.87428634215553 4.04748900659107
2.98249429938676 7.06479050725949 2.79407173525599
0.992782953798871 5.33442161297058 0.121991304251184
2.99687869614337 0.391785959086351 6.69883162686285
5.05574604615358 7.58348432169189 6.55648889915672
2.82513684346125 6.96777072595842 5.40021834057034
1.11517557594964 5.46353306941288 8.13574557642104
2.69371908134367 0.277486801525108 9.32853956543915
5.09134701331053 7.66206388430241 9.35824757597339
2.86579783167762 7.01267932062709 7.97864134435922
5.24903854504488 0.819722301369732 5.40498017629605
7.64533667708290 4.94582575455908 1.31848317745460
0.297744272124040 3.11029906602132 1.40557737971836
6.70140528199372 2.45916867148417 0.163745890537860
5.56628069403960 1.01787419957137 2.71736627469125
7.84973625260688 5.14916781852449 3.98677286737927
9.23355725278936 3.36051151300743 4.11658072800106
6.88535164654046 3.02944349946502 2.88265484523237
4.96928089324852 0.914005506653634 10.6745648267548
7.70595930887980 5.08944876537658 6.62468807739142
0.337841254477916 3.19991388201066 6.65987669570625
6.75451561826486 2.82188802679388 5.38031573471616
5.45887011401739 0.949798323577505 8.04707794424623
7.77549070328597 5.18925726746515 9.30886808038709
9.13846261053076 3.49974888067126 9.49975622674146
6.84955679407607 2.92218159169448 8.06324073597705
5.20355380963308 5.18243319275385 5.47939505648775
7.73192549927725 8.81911673670978 0.777205798845810
0.987166646484569 7.81371531649889 1.52458579329128
6.99730088383899 6.92975540091273 10.6307596571868
6.14475063518998 5.97202091735891 2.76762800229332
7.48975836142846 0.724703294266080 4.25588800774928
0.959225140739355 7.76817628075349 4.18425071804010
7.81947541486747 7.85789556789653 2.87290743407793
5.12902981078902 5.10254522890486 0.280998921659861
7.54993355457124 0.824726886346345 6.74319077656983
9.54559286674831 7.82287621941294 6.60799882596695
7.25487408649753 7.05275422387551 5.48703594627022
6.03764356573074 5.94511845250802 7.83366634287706
7.64038338724936 0.850249045908227 9.38896988250715
9.63825914803031 7.75898729810849 9.68164731139208
7.59140061480656 7.92519779720653 8.32996410856348
7.32338945795317 8.03968045388176 0.164607429116739
1.54114593217790 4.62351592229163 7.72836101957693
7.79656283473462 0.944791090362256 1.96216632335926
1.52620981673129 8.39635790809669 8.15888647543370
4.71622154207421 4.84698505870961 2.86044226414736
4.57566531566712 4.94467900100854 8.07031223565915
7.70032792586902 8.31048375654437 1.71583829419465
6.70922346540201 8.94945845442657 8.06500528455348
==================================================
Total energy (eV)
--------------------------------------------------
-741.499954853356
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.928295367678164 0.892692198582460 0.394035438084520
-0.745786116243901 0.475665536910705 -0.854272876201486
0.937047415457203 4.503575700705987E-002 0.168628307240522
0.842222092880985 -0.679608472096666 0.407116163725051
-0.346149345211092 -0.621817105068226 -1.09418410474425
-0.673581381369810 0.345866546498893 2.47640166103284
-1.02852394565065 -0.567440263011158 -0.473434697022610
-0.569598298010645 -0.801756899574758 -0.158642855092653
-1.47609849199944 -1.01061849342620 -0.195776533640648
-0.265010910954677 -0.427330059361283 0.344572615965287
-2.00273347523130 -0.457884721327439 8.460753257211716E-002
-0.169295795277064 -0.591395040321702 1.61860269718172
-0.656546600259138 -9.208980204869734E-002 -0.665675929734553
-0.346618555675854 1.052430495756079E-002 -0.460711807499039
-0.362733271471336 -0.716987652510571 -1.79678501860146
-0.346839112369147 0.242075861168266 2.209213828897649E-002
0.212334440800105 1.143360882082477E-002 0.872552131688339
1.81170786518905 -0.119777261722929 -0.262735263320626
1.36667535002335 0.806299683962146 -1.93214170658614
-0.360139343435153 -1.08388535548556 -1.27581837702476
1.02225648452178 2.20752175325978 2.96173173818060
-0.118632152158638 -0.616131311129678 1.19411710270276
0.843222398908620 0.400938950335294 -0.168143442195405
1.08699217590328 0.829541659507846 -0.530188450998130
0.528928622539248 5.091796466876353E-002 -2.15351190944989
0.562944548627992 0.710771466093817 -0.200743792720110
-6.078977289613557E-002 -0.986601290254764 2.26644354484342
1.26209745356196 1.00643653988546 -1.35083785810130
1.23801552580215 -0.287309623907465 2.66514902905740
0.536532665208998 0.280848683059920 -0.480469673243174
1.71425471687411 -2.56365849172670 -1.16849330868247
1.24773236947863 0.580050621206922 1.50891492565658
-0.944283567556790 -0.885203754739172 -0.191811798031262
-1.37699325960230 1.95153615035170 -0.549251057236808
-0.154858273942795 0.448412703380765 -0.107686138096437
-0.124973338041444 0.551394735834861 0.218586540957485
4.874838852085438E-002 -0.114219896612183 1.28130306286077
-0.654928310181825 0.146150499513444 0.275583427114442
0.374569164397244 0.515413711207313 0.249380984975780
-0.265765673012138 0.538625551532532 -0.304209243266742
0.657025318498920 -0.507608933469177 0.744567639308339
0.325964283115218 1.24732983660840 0.134863804410135
-0.627614991688842 1.85897245951691 -0.583946364834295
0.649617171509420 1.07272320019095 -2.99738239359598
0.219083653126102 0.418842728530479 0.168327220965920
0.356771651772136 -0.133258921041448 1.27756573159019
-0.578703771952974 -0.413208259022273 -0.496811589446620
-0.410893479405558 -1.36998682620631 0.358921653968526
-2.544162289689553E-002 -1.531014332509229E-002 0.104859134628802
0.539422369094741 0.487341480529397 -0.254602845885342
-0.364323952330089 0.117356278743979 1.39893410968629
-5.230136347389421E-002 0.514512620083103 -0.355504532634516
0.625114833090038 -0.336564513512509 1.36179609258175
-1.23002338748559 -0.553143242131049 -1.37238138314705
1.61517161779538 -1.77678733672784 -0.772977021065311
1.71690038354019 0.137293824681383 -0.576604948142471
-0.572582920450595 -0.157388031299495 0.110589926006439
-1.70000048751075 0.542807895827434 2.43985057671757
0.316998480244128 0.469058816037227 0.757444209075428
-0.260173718542124 -1.09441047912139 -0.526243037229670
0.297592669038622 -0.247642263418158 -2.14276929082243
0.566474425706877 0.470252057194820 0.925213583414119
0.638790601847105 0.427195782760871 -1.15281425705459
0.486839198929087 -0.356146251281254 1.11423978096648
2.01130612444680 1.85712719662042 0.643102474587623
-0.465216386881956 6.339521776199407E-002 -0.412070440297482
5.114530970980490E-002 -0.280711278297603 0.868652283397919
-1.10653471198712 -0.460809297418571 1.41429221991236
-0.798620602181113 0.606274718074190 -0.128631391213544
0.387661999513704 0.158853785043435 0.441926631831647
0.344113271449091 -0.524474933376204 -0.902560985001106
-1.11693727710145 -1.49189530058045 -0.261407175630628
0.516965706681782 0.421946670725277 -0.606512748705608
0.196974412819464 -1.67245650470021 -0.688201210707739
-0.769808196383485 0.156057045327921 0.691668266643227
6.708302500724021E-002 -0.189077626730707 0.697641141810909
-0.166583189524524 0.423202993276691 0.445987284039056
-0.388390149151207 9.311153773497775E-002 -0.726728864610302
1.14582341658329 -0.792655109916311 -1.16298361296700
-5.715977759716181E-002 -0.567358189256205 8.429637585772430E-002
-0.309470017619210 -0.699019968423242 -0.591626779485540
0.181867843301182 0.137207659520381 -1.80550666994429
0.483856828585385 -3.461589373378979E-002 -1.01190080890195
-0.231856213502435 -0.931283225290875 0.327055621578731
-1.01534090215242 0.788436066457584 -0.465413387096963
0.232996072432719 1.12181745285334 -0.872708160898643
-0.305531930593081 0.706671855772581 -1.93263067610600
-0.115799596340935 -1.44364632938007 1.09625076386788
-0.966626186641963 -1.13854388249440 -0.704048711665442
-8.274856306853728E-002 -0.367320342256741 -4.731612699850049E-002
-6.868124240430298E-002 0.318196760400216 -0.694400042732683
-1.02933839260911 0.590867108867673 -2.18104867556322
-0.784227215828853 -0.395832231157347 3.07063201273485
-0.780192694573649 0.972192414427157 0.790702425764763
0.309288388349094 0.406662971771731 1.75162086285110
-1.10587752264536 -0.760191754955919 -0.670850520173838
-0.417970602620195 -0.186243105975207 0.480595135892790
-0.366904233356007 0.129156097453229 1.05355855525014
8.894140348533087E-002 0.941115788784954 -0.167596602644121
-1.27385880859066 1.09581303856941 -0.205850047281665
0.122801370837172 -0.689467167819847 -0.532261009681139
1.45214506764897 0.870854791400333 -0.246297243552891
-0.916042014714675 -0.599304721890879 0.578731633314764
0.339558302198236 0.126594259382893 0.290794440674533
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.2452839472760 -27.7951342495586 6.25299571123943
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.8738131856896 -1.78614888954060 8.40793778145356
**************************************************
Configuration num. 529
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166247274678222
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96292257994847 0.311786418148756 3.965988057224129E-002
0.826486931317377 8.97779935499466 1.995102800312631E-002
6.316927179438821E-002 6.846539048952013E-002 10.6889795678010
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85007170406163 3.99445432082234 0.107290051137581
1.55389340660278 1.71721300211633 1.41111593011735
3.76793899463963 3.80164480697051 2.83504919176412
1.64320619199720 1.75095173066294 4.13397095461318
3.87408042228602 4.01738216918671 5.47336180356617
1.56985251688290 1.75324763509543 6.72824717332500
3.80062672828993 3.80699033868537 8.13800174200187
1.58048127026521 1.91881967116394 9.43503004969559
4.58348507585473 8.77238234660119 10.7018072867775
2.01044497753719 6.20310638137830 1.44657241074777
4.19989519786144 8.24422757249115 2.73322826389456
2.08803495970849 6.15058340329338 4.11238945427148
4.71810366305005 8.84788438449127 5.41158368483436
1.91331077776484 6.19059282870866 6.61748356384112
4.02791659100298 8.25310127422165 8.05144622899563
2.00625740880603 6.26531825007324 9.50495737556884
8.74454823379359 4.44445556516453 8.399128747928269E-002
5.65222321031723 1.82332294745420 1.26551943066115
8.12212550864522 3.95447030311110 2.76795266620841
6.02133657432175 2.05462334293577 4.06377922651734
8.72099530158138 4.47033485971846 5.35953714934866
6.14831372662224 1.96403521520756 6.70071384758908
8.13403962421438 4.06786771711318 7.95611713927588
6.14145762307884 1.85526119618502 9.42413347378528
9.26897729863219 8.93547283709170 9.939581531560007E-002
6.10574456528440 5.94804238055624 1.13457661908620
9.15988050404592 8.94818004438788 2.90225895591791
6.95183763706411 6.76980624846789 3.80843024267028
9.30598608923820 9.04603613762392 5.50031612657661
6.05981953460229 6.16062064685328 6.34836766971063
9.03786784917958 8.77957300914412 8.20212643666459
6.73127762442331 6.61312682365334 9.14232769535396
0.799519881675503 0.846896544615533 5.48908853181618
2.79532280960924 4.58578362552610 1.52652123329796
4.37388838441586 2.90305515698007 1.29733828981187
2.37640854148353 2.47489494523715 4.645963236802788E-002
0.790388229628459 0.876256063115317 2.78054418045103
3.04880599663182 4.72041288980171 4.13430832994040
4.53227940650898 3.01657954243588 4.21214582012452
2.54858848879079 2.45425898084489 2.73079772822427
0.637243459147822 0.968596903201291 7.325507692234588E-002
2.85698440592054 4.74118511195007 6.72596731477460
4.63429297994218 3.02011571394494 6.72849257772100
2.34942663800889 2.58233533741424 5.42598260766481
0.764393045133518 1.29130931865282 8.09994900015396
2.87753486234689 4.66263503851848 9.60251783423745
4.68137088109567 2.96869941088843 9.44901254878856
2.46723460302461 2.67784682228402 8.14446389386639
0.947368964412012 5.38780733656456 5.37979145458000
2.85724418442057 0.329069676377100 1.45250167216402
5.20207496955361 7.57083951271350 1.34506528116881
2.83554754089163 6.80607372634919 5.795791901821550E-002
1.18036905034483 5.71229391388046 2.85197609573151
2.88130706522704 0.429080479041359 4.14036421487700
5.35322882669230 7.86504860981481 4.04756170137221
3.06439143691417 7.06575114572387 2.86528350166096
0.885122076133887 5.32113659233748 0.121080570877057
2.83673937914429 0.361810205831188 6.83433422965763
5.07509680126476 7.63852809822527 6.63021298452043
2.79786088373839 6.93743774898339 5.44292788395771
1.10718975083239 5.45248511893624 8.06332745216169
2.66936662794878 0.281453732502255 9.44913176345952
5.17076131630923 7.78137428438677 9.23629651126559
2.96282785147522 6.91512843235747 8.17464172774971
5.28999023871818 0.994397333990558 5.44053481668661
7.63936661704251 4.94159409815200 1.29203416198246
9.19375445626842 3.37440490657563 1.50560187862132
6.60798435721895 2.49550518858600 0.223817430026072
5.47212324892164 1.08819704574940 2.76916862606479
7.96252594230452 5.23106672501646 3.95913798882800
9.20527879859241 3.33884115726981 4.19046977105958
6.86587699928480 2.98631663436815 2.85176732810513
4.99285368539927 0.946636646676502 10.6710880473566
7.68883629371779 4.99744013437562 6.58188090548036
9.25924830034209 3.40305161979337 6.72136389440224
6.85701435125208 2.79824299338762 5.41036959648116
5.47560133890088 0.935497230193248 8.18153278338764
7.67597685816554 5.16947407641533 9.25927171025017
9.11044590759108 3.40014951116325 9.48544088231574
6.81700131457505 2.84727675509072 8.09183064630624
5.19130720398491 5.13608052428377 5.51294469009321
7.69916904159248 8.87439035207382 0.741644395489775
1.01246181136848 7.82621348057131 1.41857782685877
6.91127040972894 6.85451436276579 5.039771019321002E-002
6.03452783137238 5.94682225465474 2.76287791446138
7.58795379417674 0.808318152537014 4.19466178047783
0.954601141750222 7.86802293144365 4.04883859219409
7.71838555460084 7.73924176126829 2.81328355506502
5.08385485307380 5.11972320399862 0.265292100056354
7.51598921446281 0.721242452844460 6.80549277171749
9.55082841875343 7.77001894320118 6.64497451536512
7.20515755581996 6.97242356284884 5.37468467707666
5.88938535027530 5.85549748428168 7.95883131125471
7.55482202187395 0.814058865304378 9.43456836487340
0.780414691704730 7.51552395706600 9.69987393606134
7.54415817758577 7.83868879755233 8.25498764390180
7.14050068729229 8.43072372228861 7.009619190696253E-002
1.39943096311398 4.51316326083908 8.01646562573975
7.84900636635423 1.12184003606434 1.94581244015502
1.54729779760346 8.36201174685075 8.11012247119906
4.80946943678512 4.69607449941897 2.78593444278319
4.43198273603310 5.01418357252774 8.25156511042053
7.47066469856914 8.18542893739052 1.59051772000391
6.60193609990377 8.93418631248361 8.21791511584880
==================================================
Total energy (eV)
--------------------------------------------------
-740.793569377183
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.635978793651259 -0.491550609252931 0.361948977167217
0.145834539971978 0.394334581486196 1.25243576596875
-1.81587213888421 -0.633424732111369 -1.68505691381274
-0.874166133162886 -0.459982158107607 -2.30264385409284
1.30234827604131 0.376427266791655 0.772069808397174
1.904817234703848E-002 1.32682860242152 2.01036929461185
-4.451941857141629E-002 -1.25858611746162 0.198021611602105
-0.709042110300633 -1.19452918391547 -1.19164127085133
0.500456510006313 -1.67177549406845 0.360037198122452
-0.565449600687965 -0.429239842256080 1.18717770355850
1.70993530539300 -0.623468051064156 0.963715645023081
-0.530875138093484 1.73946008735975 6.770881539426493E-002
2.08453092544911 -0.501020204684869 -0.420236204978201
-0.938866279462645 0.388839715845475 0.874341468832592
0.254432602854456 -1.81871972143144 1.41485324349431
5.534651068334984E-002 -1.70345483050852 0.189630301187202
-0.903962849402833 -0.188489458694822 0.441963982511597
-1.93168909982113 -0.661607329813420 2.99799089744179
1.58451114766210 1.13362239856265 -0.126127873002370
1.68275566911629 -0.437273624435846 0.942359756717717
0.849916212525827 0.424616886738868 -0.340671379715278
-0.432305307644526 -0.349727189167526 -0.610528417837573
-1.01974788368895 -1.36446035687965 0.857258519040081
-1.01687071423339 2.20835410388280 1.20407852250543
1.94088140074484 1.22544323195052 1.61802068218715
0.108999708467022 0.657579018555178 2.25885748915069
-0.879583437322463 1.47784918830015 -2.11576769404680
-1.13016875753059 -0.679772955939957 -0.588437636867928
-0.730719950126590 -0.710381691004650 -0.601336781195029
0.986590008215624 0.391194785372887 1.18502438706003
5.876710330054330E-002 -1.46640560379007 -2.20713631602898
-8.386269360763450E-002 1.25119519052535 -1.95362603610241
0.410767688774509 0.653434438310975 -3.279102167953010E-002
1.49977041053383 0.988318180429131 -1.54671513672200
1.11483235562540 -0.126294658238224 1.47252785209023
-0.954915334996734 -0.450283874290255 0.844998587092790
1.70839458568636 1.79726826557267 0.479217831086580
-0.555238477099199 -2.689348178839349E-002 0.689777542518503
0.722317451452176 -0.988554746106542 -0.556368162046788
-1.80144727110357 0.159277921147667 1.35544747308653
-0.723695474764007 -0.932788666568462 0.379890374748602
1.54828748845662 -1.48532562984329 -0.802337919861115
-0.821244192061857 0.107792768388527 1.22548483011497
0.764352511002283 -0.489210412077174 0.780278419887028
-0.143801802463812 -7.223959515685052E-002 0.263869337124356
0.168952417286327 0.317313661687406 -0.516841238651430
-0.557448698492517 1.43179473861469 -0.121681608888149
0.884014406440209 0.481345426719266 -0.831033460204770
0.364300150658221 -8.628114240339983E-002 -0.310314449516673
-0.167104119183342 -7.032737966833810E-002 -0.983174522128341
-2.41200361637818 2.21022929053176 -0.485532384795386
0.448767474771200 0.223294879553079 1.82338495219141
-0.957717208957699 -0.452972843361908 -2.11283439873456
-5.937261447283973E-002 -0.380574057545992 -0.173700888083267
-1.03124222159420 0.523256696216816 -0.314484471829343
-1.282164486151704E-002 -0.767607613330063 -1.00249534995957
0.520294451357258 1.27152008156552 -0.175651338142944
5.469081619279531E-002 1.58288436330337 -1.35666784012997
-0.235211714236596 0.997234014430149 -0.443494926635673
0.229472189819206 -0.299947949805748 -0.449886488189350
-0.711341476497932 0.714618710138628 0.799467454612737
0.110525787451077 0.629475699924412 -0.573205926236050
0.318199797535787 0.226250757886473 1.56331033817023
-0.597088604056842 0.354172058632623 -1.17928508406154
-1.21349831611790 -1.18530678963598 0.416668306354187
-0.783486199226571 -0.396376768990655 4.574021379849451E-002
0.832953514979842 -0.165765891950841 -0.380116479256227
2.21076807303767 0.727495582730315 -2.29111839227815
-0.628614207376269 0.376133080846566 -1.71180764168081
-0.424476744576370 -1.24255735591456 -0.491589795905069
0.255624437927080 -0.326377509075032 -1.66473175789848
-1.49243398033461 -0.599833800372971 0.177383168217555
-0.157568056301755 -0.878654274849206 0.175072701626172
-0.663301061735679 -9.234910506137545E-002 1.09963746702043
-0.635013186113977 1.32662818850305 0.752719290436579
-1.04428544458057 -0.298026243071688 0.227927207696912
-1.34328739335017 1.33736401052444 -1.94072518770322
1.82873139752247 -1.25285393152956 0.537813027134790
5.722904215259916E-002 1.67809846724201 0.101840435244285
1.58906372201110 1.21794185160302 -0.163439348617089
-0.727456326734648 3.621156635407861E-002 -0.607743148640737
-0.484654986850430 -0.693125507692718 0.586382652953515
-0.782576337999415 -0.345995999620640 0.509781635557532
0.744420847086161 -0.345664296726511 -2.14964354320407
7.372452133013051E-002 -0.413182157253945 -0.394073823062328
-1.36007031528989 0.400082281995304 1.16056082293908
1.34085767165062 -2.50558142818400 3.23955687918597
2.16452777303562 1.76891365362986 -1.45759899699635
-0.643400273322306 -0.869723957176741 -0.970061880687579
0.266848225029031 0.425710711077412 -0.489066833320415
0.411577978969319 -0.266842335914901 -1.21221714096157
-1.24127389790462 0.366254475525914 1.64878853215924
1.17424892551128 0.784092090395076 -0.577211814958146
1.48289496520134 -0.115694457341650 0.130969653000518
-1.29447110048668 -0.685534367938487 -0.350094141536770
9.179297457396077E-002 -1.54468369016238 1.16249632260482
-0.420039734015309 -0.542845326149140 -0.256727909592774
0.365255892818114 -6.326079710398276E-002 0.150346585397605
0.130616008679083 -1.13596936509214 0.327625999179320
-0.956160614368483 0.822328524199877 -0.178078211233515
0.761638902566514 0.349969212484865 -0.538515704401760
0.884410896473453 0.439185778016518 -0.224176885328769
0.638076326554531 0.143240356838397 1.23080813853354
0.828083492112477 -0.605727540935210 -0.322130549715750
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.78519460591385 -11.0086101270436 -12.8062382263938
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.166011285186096 3.04676069839385 6.21722956233891
**************************************************
Configuration num. 530
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166904239872029
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97710813910219 0.283258347994854 7.174810014279193E-002
0.824416553764045 8.95863387474942 -3.761285115316395E-002
6.334140790353548E-002 6.865195850899133E-002 10.7181070106429
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81374422651485 3.92711896175230 0.165383853557615
1.46371880994648 1.81939369160507 1.42456030342930
3.68773803161566 3.86757026897161 2.76603676139332
1.63087376809660 1.79059566662648 4.11533001519109
3.91545596835867 4.03221081685212 5.51151948688636
1.68333679566622 1.81963829179275 6.77670872883066
3.87850894026385 3.81435114996671 8.26603440045731
1.51310220675093 1.74105076953817 9.38157940727123
4.61709571027320 8.77708654523150 1.218410746972498E-002
1.88542058734118 6.13606542667662 1.41651806084586
4.10504602419378 8.15952662032401 2.64242594443819
2.05719900667471 6.22700774778619 4.15792614480163
4.70690619425966 8.74646584545938 5.30380410263983
1.96569665814018 6.18736229306604 6.65039444261844
4.03282668159614 8.27929827698726 8.06398611030660
2.03216028610921 6.32546852833865 9.60333102614889
8.69352741028691 4.49635287912918 10.7413271772246
5.78201382971652 1.91236217177864 1.42421722296065
8.24164055207364 3.86076627587053 2.82171076937491
5.98843594848245 2.00374707998782 4.10683741647390
8.75426475058350 4.51061913293118 5.38424350936082
6.11598029471622 1.92483940590245 6.63686863362496
8.20790858003543 4.04128106549626 7.92017120960840
6.18759532280963 1.99331421312258 9.49271774749624
9.27888538609922 8.87245379376370 0.111005629319074
6.11420800721104 5.77885125751061 1.05089681884691
9.18889799382251 8.88704456060651 2.95589174875645
6.69500265380966 6.68894499004420 3.86459248190741
9.26654590739427 9.00106776593946 5.53929045738704
6.03444144626899 6.12167630955150 6.37574897961324
8.91866508724082 8.62937011713164 8.10543458267824
6.75271438892790 6.52010546772599 9.09559576726836
0.802055986626727 0.863758935910962 5.52444696839606
2.90365472675235 4.60970617848988 1.39978365158226
4.35243965995470 2.95067987946436 1.45135935387180
2.35853844343224 2.32601819565664 6.569846470708700E-002
0.809743034066133 0.976116619752930 2.87369117448810
2.97677058851097 4.64699065769735 4.15770651600238
4.46947877163041 2.96552148519646 4.14122786469624
2.39064696121194 2.52263045104152 2.79065647356936
0.537997881852724 0.888473861795928 0.139139693153544
2.97174202588652 4.69143756555058 6.74483410826506
4.71640527536207 3.13292020049423 6.72035613237988
2.48163579537508 2.52513515905995 5.46735679329923
0.763932181585546 1.16280116088130 8.04365238669615
2.93604329570221 4.75593820623381 9.59721433289520
4.76932727712094 2.93208123653645 9.50412773255029
2.51497536082708 2.64485207220243 8.21863499195452
0.943897884402111 5.37872743199572 5.32471672856160
2.78373264767920 0.425891534352859 1.46860692879476
5.08605686867371 7.69133878684677 1.19135089470462
2.76989818543779 6.79350710097404 0.214682964654521
1.11604900550198 5.55805617136150 2.84254898567488
2.78175237962239 0.391155350465938 4.10869203143184
5.31481614138611 7.79302170893783 4.00308417643516
3.08548247172116 6.92062923013056 2.85811009264675
0.929252532739631 5.34875671867688 0.119400012318296
2.94025609584384 0.458850588602629 6.81325899974079
5.04301024930034 7.60659485743524 6.57984776254376
2.89950204170489 6.87807671473999 5.47981533439747
1.11680237905004 5.44422766610149 8.17648021880031
2.66568335584559 0.281605984396079 9.48048358499446
5.10216960142018 7.78382406329945 9.26101541892786
2.89149309131579 7.05046352172147 8.09835782537211
5.19018175763261 0.881155158384606 5.45971972423166
7.57628747362793 4.91942358303422 1.36380474212347
9.20364945525973 3.33802051219556 1.45427880239837
6.78334588198452 2.48475383915438 0.230612310586342
5.49154470089578 0.973107699725609 2.81022092911637
7.79469074182368 4.99464446873129 3.94624757360986
9.22476177525686 3.29929773541125 4.20331166115525
6.87130703840883 2.85115737899664 2.76312217176194
4.97804062901231 0.993772028979010 0.145624682835997
7.69048187823477 4.99123287141721 6.61646091371544
0.444938855355668 3.28381996687963 6.70307541915882
6.73720304806234 2.80885465961927 5.35264342427579
5.51108264308906 1.01762710304498 8.11484339235813
7.67011870018610 5.03149783599666 9.32940592083624
9.16411541913881 3.43372751637912 9.45237700239570
6.89316140684402 2.90814002960961 8.09798988202713
5.01690625446514 5.38534832345508 5.36734192490214
7.68348956930548 8.68108554863117 0.841322213958365
1.00310723825001 7.80459237753832 1.49576595733832
6.96837225783952 6.79756695396409 10.6808502131728
5.98229120323657 6.04885225558200 2.61253816487309
7.50026553512858 0.668696275180886 4.40096356829664
1.00629641471266 7.72200976125269 4.15184981273403
7.78093467150403 7.62314008580462 3.08960526949284
5.12124001973541 4.96022621250458 0.134839793755869
7.53635795053891 0.722214083871998 6.83441192940471
9.65147804445211 7.69845126460241 6.54215550627035
7.03702351723642 6.96916377105242 5.37455274928027
5.92856166712962 5.78745081927610 7.94393335831377
7.60639220244904 0.763727042390344 9.42158882057268
0.747028893652598 7.46773121106434 9.66462940626976
7.59428375937359 7.64539813698249 8.26127482557223
7.07371760909644 8.34393743277680 5.315889103605819E-002
1.57526490586278 4.58542664180290 8.36510010845449
7.91591870667289 0.856747291811654 2.08909966040275
1.35656672537158 8.42507268252090 8.08929930860205
4.76662613493843 4.86967630211763 2.77751675832248
4.60624817444689 4.91059159852327 8.49951380325425
7.43430306303350 7.73080370057173 2.22269493986190
6.62961122817678 9.01441825084330 8.00583976881225
==================================================
Total energy (eV)
--------------------------------------------------
-740.136623290022
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.572641341367786 -0.352153847838902 -1.32718193359570
1.59836425955151 -2.28520536473838 1.30551233722831
0.301944591230717 0.123918633499636 2.12869914977420
6.633622313578125E-002 -1.06415601803859 1.04263457004512
0.172064943243817 -2.613877104165524E-002 -2.59289728816483
-0.554532870440468 -0.592232534657651 0.477678053454298
-1.58187595963378 -1.81061787819390 -2.03799285180006
0.785291909292192 0.815084082859877 1.91470068858481
-1.52774522677146 9.191209903057551E-002 0.176813522685572
-1.08141425963213 -0.570563871639334 3.03186702881137
1.26078361004478 2.09040416607236 -0.369601524604524
-0.717343598031873 -0.795557845524867 -2.11449648400747
-0.329276687744548 0.654761502385876 0.885054619359976
-0.335536818462078 -0.231229039559385 1.20922037022417
0.272031087927614 -0.387413584954169 -1.20633034951271
-0.660014515045996 -0.881855955359325 -1.04766276714339
0.876811143755883 0.650076659162346 0.643449826700258
-0.789535604466224 -0.867392101948183 1.29340845090892
-0.742905406995808 2.878116960856754E-002 -1.08446028512664
-0.816136610363255 -1.21007548670325 -1.39818395480079
0.501131091880541 -0.476070172611944 -1.21704392207737
-0.808817725469306 0.206904757451586 1.47269925352353
-0.443494431767284 -1.43282944419846 2.47460864479471
0.903985708335291 -1.43434144471589 -0.127682480851530
-2.16784494356413 -1.10310914524145 1.13945266381171
0.327540249241343 1.45517840456642 0.414538276177554
1.60361042477840 -1.22833942304825 1.39143114423392
-0.148259752384930 -0.443727438653225 -0.462077409290402
2.76694294931946 -0.533033361703659 -0.502600563964641
-0.479387177139240 0.855687077982307 3.830027213924756E-002
1.09797986858208 6.130685044192149E-002 0.666526504958712
-6.361557205828546E-002 0.837571160952547 0.367681576065941
2.187405293664528E-003 1.24151395706119 5.041341702219894E-002
-1.29400115338139 1.06641283924493 0.416338370026267
2.82071664653518 -1.81543617191279 -0.436308468328301
-0.792466560134715 1.51461176716478 -1.01034330847033
-1.48612057350868 -0.533579493702723 -0.789097481921044
-0.780961589793257 1.05771195867425 0.498942808828905
1.98507940882615 -0.213784841149170 0.141358370832488
0.350352003827177 1.89878254151548 -0.753252968945537
0.743147262669511 1.18766956462213 -0.576095854509921
-0.473854353507305 0.645200278990453 1.27620005057279
0.147312962388964 -0.969357831817499 1.92175062108316
-0.637702906704351 -4.303927436584858E-002 -0.213281785345257
1.17584219073857 2.48038270585666 -0.451666927177303
0.354863962480591 -1.44806626077301 0.347320460593963
-1.96383992938703 1.50884234973056 0.134678309312697
0.727371833517020 0.350588521834683 -0.763814114604919
0.900399906692415 0.585895576124196 0.734098558961108
5.277934119721680E-002 -1.21863029337273 -0.204899347631413
-0.679909597984617 -0.746757596048735 1.33375009936848
1.42139667018672 1.02104620292137 -1.40480793341612
0.545496498820585 0.719550050012157 -1.37186337373142
1.94435667465383 -1.69696959767232 0.326401634807182
-1.61231814126242 0.582557542889278 -1.24614991862854
-0.739023106057121 -0.504045923992776 -0.681865803450854
-2.31446812867562 -1.30973809044325 7.885797841609427E-002
-0.223513566217182 -0.133392601648981 0.531929575177116
7.588119652071942E-002 0.762074840707439 1.08099520496719
-0.596334424507800 -0.213001285129086 -0.747738479963789
0.316246869507025 0.751840622381550 -0.432293057768519
-0.254830094834258 1.17988445980662 -1.983582805392493E-002
2.01814497492926 -0.133848635884542 0.970045835977092
-0.855250034852545 -1.17379407888333 0.289728693451046
0.803814105769638 0.992096718460728 0.295681321547679
1.44502931735910 -1.55773944888836 -1.32860125009334
-0.267818775297711 0.781889808936605 0.200122151995368
9.723883359051924E-002 0.702854338678163 -0.299118532922494
-0.188209877669984 1.39418095324221 -0.783244977000018
-0.603089680406461 1.51486000529500 1.73048985236305
1.324492693006741E-002 0.172784550832031 -0.304552563905719
-0.168729643184944 -0.124268985191405 0.246619253414817
0.117437221696180 -0.917679373043341 -1.44760186875502
-0.707892323816206 2.527927455300643E-002 -0.306857470009417
-1.07111787430697 -0.537116843783948 0.414450690510393
0.283337696386517 -0.435925661054711 1.11439168762932
-0.815959834699747 0.332420189658472 -0.520945214868440
0.946416808305528 0.359650697579653 -0.293157896860687
0.883966897440962 -0.225674757669744 0.545082728451148
0.807459539552975 5.289676407403473E-002 -0.808419591348787
1.14870022881942 -1.77971972786123 0.194560482590813
0.642138037868806 0.289929801141073 -2.84544263814932
-0.605612027988132 -0.967045733481020 0.124601520116002
-0.466208661357620 -0.510039352957673 -0.781025043467647
-0.137106205458612 -9.231959800210178E-002 -0.403763161338073
-3.509877892394274E-002 0.373672473601214 -1.63689039233297
-0.529222676568373 0.882428540571692 -0.728226926001129
2.09287388492852 0.332054305131810 0.670990362593143
-5.646710767660035E-002 0.147882809720940 -6.702323266177922E-002
-0.889743260488009 -4.518409274966972E-002 -0.103029360560322
-1.27151412126311 -0.160581565714268 0.861789205056046
1.22116316374500 -0.242842576301678 2.12439285693277
0.172283303211644 0.564982010541908 -0.539659251851889
-0.667706776897610 0.308092877790055 0.668772392812956
-0.266295466819602 -0.284197918017183 1.30875961339421
-0.392646187407832 -0.344985966175515 -0.415366716264859
1.68715012636984 0.612565944457018 2.41184460533164
-0.271447732984254 -0.115232365315108 -0.454707240621380
-1.25339954273413 1.37851328303935 -0.889852319043872
-0.722251135729449 -0.186101270712162 -0.310507985875513
-0.979109741913811 -1.35752762633565 -0.136946559962290
1.15783694879471 1.18978948130562 -0.595097138909369
-0.682890045294297 0.804672426540963 -2.93883097490851
-6.066777959612278E-002 0.135722067407751 0.356801361453970
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.9278507839123 -5.23475856874005 -12.1724786627159
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.48598287450489 10.2769526182331 -14.9115177916963
**************************************************
Configuration num. 531
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166904239872029
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02298367717623 0.268236122650648 5.460495829073601E-002
0.821021144485105 8.91698971004643 4.468091629178624E-002
6.288263176718741E-002 6.815471853091880E-002 10.6404767228732
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75273219995157 3.69938312472189 7.168723193036644E-002
1.56116832093063 1.69044026444078 1.42975165728353
3.76308678223006 3.76667741856062 2.86735866106418
1.63144610578247 1.61339032748380 4.05727359422537
4.02508949168494 3.84559214716821 5.53417562328314
1.67082394975605 1.72073351853795 6.80165594432397
3.82416461204181 3.82186566534389 8.06101535808015
1.59249534606822 1.73348051169134 9.39044013057300
4.53257118089636 8.51891812095914 0.123347126001209
2.03763235271643 6.16833219825150 1.53536616000750
4.21397688983934 8.07558023854967 2.76125150030782
2.03825467597977 6.03660210035275 4.16548419806111
4.78191521008928 8.69066426367767 5.41267121430650
1.96397901816518 6.02093039022686 6.73296834750181
4.07722270233437 8.12699019117129 8.08372823302061
2.01022481502989 6.11331848891011 9.58017428903671
8.72073537590170 4.33859463577638 0.143269478399326
5.85147864911068 1.87875452367710 1.52273733280762
8.23442521429412 3.82051289591156 2.75471030252631
6.09893680047053 1.79036212546162 4.11641461052757
8.69953730314802 4.32525617976068 5.42388327005760
6.14803163448639 1.76409979281105 6.72597571492569
8.14077021409619 3.85591068794853 8.04749767593819
6.04444238871217 1.85612816523028 9.53630407770517
9.25744297889228 8.83627047300482 0.250604124399219
6.13895393263511 5.62925527824842 1.09351370694049
9.28342849827775 8.79991529998988 3.00850232054675
6.97220412272445 6.55981440549835 3.84122551079260
9.38338769736712 8.79513155986684 5.55951534548687
6.19388468023617 5.99230703717070 6.47250116456522
8.97568314377341 8.50294706791667 8.25779260750301
6.79627287488792 6.49891437178137 9.19830523898491
0.788904344410752 0.780392567482779 5.55834205640066
2.98242191291609 4.64805888614830 1.43924024167714
4.44806600377451 2.85924054151241 1.50948625948692
2.33437369760794 2.41026693261898 7.289810958592007E-002
0.907423998116574 0.853022988654266 2.78265064985301
3.13641057305206 4.68062610180408 4.25703954197708
4.61650752263323 2.81310369702579 4.14044529945651
2.41977160411389 2.53308011277626 2.71715877725861
0.549480134071077 0.890414724237059 0.143910415511729
2.97857782222794 4.52111068748349 6.72693324882678
4.64730217044144 2.83917793406557 6.73313466623540
2.37601360080563 2.51219994139377 5.34944244940386
0.863242256312769 1.20610447325141 8.02754685882420
2.91927400848114 4.63479958251628 9.41623413480188
4.59926476193592 2.97196129869176 9.45616262743651
2.51330783854825 2.61183685502513 8.14633686101618
0.997896154944630 5.24963877570561 5.41088799155608
2.80076747909116 0.330601387332765 1.42244599755060
4.89436947863929 7.49490125087473 1.36531974407083
2.76021446798454 6.84898227929855 0.104323636004523
1.17019645573829 5.47452844813496 2.80093198126653
2.87493567723994 0.368062300503533 4.09417374233870
5.33019714427809 7.69691816011377 4.02670561417519
2.99890736771811 6.93146710894901 2.82708944271840
0.921494463285961 5.20930123701160 0.258611338186425
2.94672884592498 0.389382978560229 6.73745217499822
5.14695925386212 7.51697109013009 6.66517491079261
2.79029976312509 6.75043999477002 5.50593348945416
1.17127622877453 5.34694915438714 8.12186709049850
2.74446710356126 0.246670081645882 9.36948436656946
5.16094369688248 7.58054672565912 9.34733617415888
2.93346137555417 6.86125131497138 8.09488553876263
5.26235585806268 0.821698835668851 5.44401614007318
7.63520412680465 4.85860621827543 1.36587417470199
9.20524207480648 3.31274739693865 1.53809795678182
6.76029799353869 2.41325655268416 0.244818415748197
5.44656326794669 0.921197986358881 2.83418582771930
7.79156525808194 4.92797884441623 3.99090461494188
9.20189032259345 3.19025633190381 4.11102251714313
6.93892465110067 2.67634228598227 2.69956550792672
5.01432065732913 0.819718578353029 7.500030765109388E-002
7.64695819790636 4.80404327839898 6.69645583052443
9.32412277717388 3.37887361174909 6.80507765477097
6.86212869250781 2.56121860920990 5.47523626244139
5.47192580565664 0.891224042098727 8.10933851754031
7.70710007593178 4.92781408776053 9.43662354188397
9.23027477900777 3.34223824515547 9.52847108115159
6.89698963018273 2.68195987297342 8.18841727816174
5.23189385978062 4.97604253029350 5.54466441093983
7.70995702769681 8.77920721741593 1.08945418393374
0.916554605463598 7.60569227344126 1.57674057017922
6.90819335358702 6.69813739333928 0.109385477098899
6.07896430456525 5.98266172158089 2.63666733057982
7.59591546835491 0.568736460572316 4.29442883758674
1.02243387020946 7.68754445724265 4.14300365610807
7.89687096626294 7.55071905141523 3.02563970960981
5.13136763062204 4.82326257334740 0.111194918515816
7.51599971692348 0.592171799005008 6.83845845541695
9.54743910854580 7.56385797694431 6.62448173567519
7.25085063716790 6.87455620120776 5.45901625504164
6.03205973323894 5.72747519858505 8.07169993835857
7.53079050604334 0.636927486423753 9.45361416179999
9.62261637377742 7.57599688986991 9.75186738733386
7.54041809584463 7.57176910872156 8.30354446287859
7.04763949136593 8.19655974742547 0.533401901032333
1.25788179503868 4.39740433840852 8.17712716219516
8.05205526682975 0.923058164020518 2.11750321771781
1.35101221468350 8.45271306246446 8.08551605489293
4.85162936282474 4.56473808936436 2.75940702495653
4.76586556405113 4.93803004656706 8.16224097519131
7.65088628644675 8.18688719926913 1.92206360169935
6.77092235808958 8.87657485479799 8.25812221660908
==================================================
Total energy (eV)
--------------------------------------------------
-741.348874671607
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.150970018559095 2.68792324865839 2.30252190922948
0.909028290356433 -0.149036688488029 1.24775810155513
-1.49895796943152 -0.764394876189927 -0.553983707003892
0.939819647222061 1.87838454658075 2.21888467108504
-0.494315304578802 -4.163028375664053E-002 -2.67420435602131
1.53351272489092 1.84475896779699 -3.80223392865919
0.594478461687045 1.941585337531315E-002 0.898470816823884
7.527924477232703E-002 0.620302454195821 -0.645814979910024
-0.171144511281235 1.03602022333901 -1.19989331430185
-0.622590452217007 -1.12157542834499 -0.138585792895321
-0.575766708663718 1.22446116992925 1.03006084732459
-0.574021334561424 0.364620858118739 -0.538594556379727
-0.213634243928009 -0.557924849785028 -0.494369014649425
-7.412891527427280E-002 0.912335313259408 -1.26392555001631
0.710664160355839 -0.765560386722883 -0.734414183103322
-1.00515493964760 -0.295110514493659 -0.527342466097840
0.839161408298097 0.657355396787005 -6.536788079036419E-003
-1.49983197979436 -0.236476801407037 -8.334250376470388E-002
-0.767652103791326 -7.381865806409227E-002 1.40789630978801
3.797760470251815E-002 -4.308782204885608E-002 1.19338209355684
2.14571583462874 -0.258238378557129 -0.855280584490286
-0.162090983132640 -0.431686569840781 0.486603998541697
-0.309181351509970 -1.18757340238858 1.33257529634149
-0.297769743975739 -0.715639550347578 -0.619384328737461
0.255095027155548 -2.25479710785415 -0.701049032065741
-1.57056346454255 7.059519141406809E-002 0.403574534121306
0.231275233285740 -2.04307041510177 0.200212397417202
-0.764591641419435 0.556806344550985 0.630381616030775
-0.389152623300246 1.34939598812649 0.975786721997273
-0.783631591206123 -0.146285708181896 -1.12992841937323
-5.519605063748179E-002 -0.638869170721302 -1.42235296879266
-1.02705477026603 -0.518606335962809 -0.130128490723642
0.134430678600198 0.658103463544549 -1.03232285944905
0.473195256658305 -0.602241463212441 -0.451949087663842
0.859593744875322 -1.29549035424734 -1.82557255310430
-5.715910929600754E-002 0.223321757692865 0.257117605272300
-1.53877501619555 -0.778638223405728 4.762537880268804E-002
-0.101952309420192 -1.10475225140162 -1.49712007640138
-4.739645058722779E-002 0.939933923935118 0.806298504525132
-0.558304379344041 9.756952147165941E-002 1.07081513752893
0.907922439992342 0.115756922116770 -0.169241469623148
-0.612467065915326 0.741350442731312 5.922907086506002E-002
0.312962348281997 -0.493723545768678 1.55123401861705
-0.433678114450282 -0.973435970426740 1.33996501011402
-2.13476824718220 -0.692154856016646 2.82548753959792
0.647721652865586 -0.343227098009936 2.04845107065028
1.16371852344884 -1.89123743254112 -0.469137129043069
0.690754490717052 0.161886740357963 -0.513244280090244
-1.83929208525971 -1.34516070485537 -0.305229244243742
-0.483256995479859 0.640493618110868 -0.317019287041023
2.05518803580191 -0.970279425603039 -1.10665632668075
0.371120208305544 -0.268262030220088 1.11775233593149
-2.535417285633962E-002 4.471404296337783E-002 1.25261059944099
1.06600304513185 -1.51156001798440 8.386994744323046E-003
-0.635981747413270 0.140944799966366 0.714284359635653
0.299565163215763 -0.312291113357228 0.457225175160134
-8.107860437157623E-002 0.213036633889826 -1.40692857128700
0.219205379907667 -0.675236124328886 0.909762263754386
-0.472901438871921 0.222601326379821 0.216000576863469
0.631786657786372 0.492290395768329 -0.215321738607753
-1.77713491392209 1.86727323509262 0.156951176653075
-0.296654912187062 0.813037223044615 0.639697452956261
-0.204836671731710 0.888513117989497 0.360500181710826
-0.951302249145252 0.126132109778496 4.703143335343885E-002
0.517997298051388 -0.272362328560055 0.201752938434309
0.602426957007174 -1.76282248593489 9.627019987124782E-002
1.86298252399927 -1.39970954499851 -1.70708513557849
-0.150661494675423 0.480366213837453 -0.114925972224117
0.155268533024009 -0.142749681560820 -1.18853049554980
-6.916314940166718E-002 0.562968845437900 0.809747444560834
-0.186579081915059 0.309369551899517 0.423708001932577
-0.144402619036007 0.831602838858725 1.36571034298022
-0.759350305557823 -0.582382082498350 -0.282980670877040
-0.298080962125172 0.558324327499560 -0.409482199560680
-0.483064628886510 0.194705547091295 0.323444805681881
-9.895373110049090E-002 0.968266992888766 -1.26242980344301
-0.615350213058612 -0.504805153538823 0.655673002797456
1.07361476339610 0.451250357070948 -0.805380058548512
0.635691484944283 -0.388626196660085 -1.05007708191070
0.472180481710971 1.45816124604023 -0.684702491512006
2.19520431776514 2.22128583826780 0.950886200100612
-0.987839578601146 -0.248864733680618 -3.62047879976000
-0.487771015002405 1.51671023425981 -1.34538295005733
0.206732359057151 1.20619236116809 1.19853609768869
-0.487789897957510 -0.564864986085063 0.592382947870460
-0.538292756813260 1.28705498297014 0.178278881011935
0.935932372089798 -1.09784995323702 1.26581537721449
1.31147721647516 0.960669624706003 -0.948577881714783
0.839529985079792 1.10346476973824 0.997501688635250
0.326954542323361 -0.340350076913342 -0.383303372512688
0.867732390142252 -1.46995786694083 1.21627568954172
-1.46784354355374 -1.14125580204380 -0.198480021915550
0.329439618930686 0.205036989358621 -1.91663309010359
0.724839446613541 6.027152916085104E-002 1.42720130626561
-0.166703690730798 0.750945142436532 0.690265936538602
1.34950637392195 1.30142920338226 -0.805360671761858
0.737031701964695 0.367390053382233 8.117693898657352E-002
0.623989842918908 -1.41733895398515 6.495652308533148E-002
-0.545103609778755 0.684920067481758 -0.924607345195610
-0.361113892124304 -0.439462009668951 0.192239596075740
1.43854814022398 1.27219806256640 5.491726160485860E-002
-1.66248451382914 -1.91654984691640 -0.194204570430072
-0.107277495969340 -1.38166329753945 2.05473193453588
-0.726847938341735 0.218127250801691 -0.403174777948184
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.1934077349685 2.15971682589439 17.4288398166016
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.89418360363192 -12.9094675893154 -6.29539828320125
**************************************************
Configuration num. 532
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166904239872029
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03209159493455 0.266147363063361 7.111441900097945E-002
0.820326450632714 8.90974099429780 3.951750004581388E-002
6.287338473433914E-002 6.814469622582117E-002 10.6389120167690
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75930345050704 3.79623230904347 0.132603475149789
1.56779507825354 1.73660375039261 1.47468857790971
3.75817144517998 3.83318396809159 2.79513156570271
1.66678616635277 1.67384134297864 4.10324033907464
4.07065027298109 3.81574277887868 5.43054852245393
1.60582197230666 1.76341701298842 6.73321046697916
3.81544942943429 3.63717265033618 8.08052113416067
1.53762080904855 1.73533638926066 9.39528790092078
4.64949819041685 8.66906273295486 10.6940865205087
1.97793970994014 6.10773679360891 1.56969185717531
4.26101144451941 8.07910443318143 2.77888852919405
1.96111113023551 6.00367907828215 4.18771492051220
4.80237868605872 8.61170522137984 5.41512200709983
1.95269947302006 6.04774097087035 6.72664489717081
4.08938421829940 8.07844098865798 8.05027000930362
1.96049610086087 6.08257844312885 9.65805845556505
8.75207106504204 4.27278337455616 0.160814872238688
5.82275886562058 1.93115097749989 1.49860057827475
8.22501604565650 3.77369413159632 2.79270403705206
6.05846685078197 1.74567959802161 4.19282043991914
8.68969724804064 4.29453452974706 5.43052733637139
6.23274263261375 1.74919726037419 6.78714685374876
8.23292264583998 3.91235735365206 8.10024144959848
6.10848112086658 1.85484272694790 9.50312916104516
9.31822877817183 8.71164251126444 0.219995980672867
6.08772525693438 5.62022713015664 1.19268852449387
9.25262091104767 8.73576345699173 3.00086826083647
6.96207615886507 6.56024350831670 3.92444203360692
9.39293348227579 8.78498221642626 5.62998522372790
6.13661597003830 6.00360405531197 6.38383461571587
9.02861742846883 8.44421526626641 8.27705185916547
6.77020350320915 6.49508447110132 9.21169558323113
0.819008268479875 0.779048358643928 5.41878177088272
2.93269805417138 4.53564786491868 1.44546632749806
4.48754267878634 2.88512469381500 1.38245196577776
2.32435888469596 2.39533256372957 9.123545274524249E-002
0.874866366163602 0.879563336619218 2.82238635526609
3.15893658173008 4.61462469367136 4.19648055394145
4.54413409789762 2.83523014481129 4.19852828189440
2.41952738011579 2.55306768159348 2.82632460325584
0.588604193697408 0.876726224903038 0.115947776937970
2.99646957448080 4.47703043419505 6.68877169123301
4.68836261203353 2.75470598974047 6.85037322715495
2.32651498902358 2.48442902308151 5.44693938730761
0.742489500776529 1.14888542434083 8.05389598213258
2.91662267583147 4.62541499733323 9.49883414938331
4.66659783335138 2.85079295053327 9.45095096276458
2.52943118698689 2.52220192772320 8.11741037663912
0.967122853750598 5.08267998473764 5.39409560284839
2.90846435119828 0.383623668645833 1.43336725121253
5.01687719415098 7.45425014963272 1.30103516418598
2.77604008863333 6.76291035302769 0.230247291150925
1.16567259902434 5.38515560860163 2.87706981818775
2.96505184473949 0.273814319661757 4.11384959222535
5.37922959387713 7.71508195014441 4.10776777344150
3.01779490930456 6.91843041774689 2.87664582758455
1.00671749315702 5.14208390424363 0.185846323031009
2.96737324652493 0.396853546273767 6.73455563222877
5.11683909442172 7.45984588669421 6.68215591124494
2.85317617085716 6.73822864810561 5.45260195510702
1.04512946461365 5.39368275471257 8.10585983075941
2.74593456711563 0.179351294896895 9.40649865902377
5.12522231303552 7.52543857320748 9.37609066853055
2.80415706507338 6.89815702646874 8.07421882048937
5.31854393074309 0.808747799027591 5.48722057128983
7.77370989683555 4.78172503807688 1.42665481672496
0.280877790589398 2.96421153106464 1.39670321457112
6.85920663900788 2.49218330850140 0.241768314240975
5.44512445222377 0.943640978657854 2.78593114433738
7.70174934728771 4.91088691386062 4.06907133153810
9.13043715915109 3.23736160002699 4.08788731260299
6.83813753766895 2.79141325627249 2.81647568032431
5.05720195723771 0.872840710294725 10.6323480652894
7.66018416735345 4.86938608212851 6.69908006673006
9.24034531814705 3.25346013976300 6.77550225413578
6.89040909991995 2.59997179560100 5.49693385619471
5.41402976951674 0.870928240002966 8.18631359065435
7.84688267784251 5.04214041372698 9.44557325826328
9.30166672820324 3.34896812127881 9.41603039766854
6.86660127642150 2.81128623057591 8.11245748941912
5.28291006933027 5.03349291438705 5.50605261379292
7.79090709491583 8.75193262178628 0.944413331024639
0.876988860359857 7.58979338282785 1.52060121090290
6.93345013684296 6.69111925139527 0.187486830470788
6.05202039226774 6.02079927412964 2.74821485757526
7.64784610308204 0.609646869349713 4.36684326692952
0.957994181276773 7.54367610791221 4.18244202544828
7.97121402388972 7.47733625055698 3.01949802613457
5.09101611996314 4.95923529827834 0.136165875294084
7.55310228783935 0.537399442402534 6.92394953688183
9.59003562920714 7.44960256032194 6.62272631397591
7.15500645227473 6.86616539744173 5.41665276798252
5.98282541214988 5.76464927136194 7.99050705449444
7.50058209316813 0.537440415977047 9.54099368410090
9.68547540414485 7.53932652026293 9.91239439232054
7.66035256102801 7.49023096449640 8.33386067025069
7.27112106696602 7.91440773208957 0.501563887092505
1.44871894780549 4.49153750077602 8.18058438518504
7.99426206153330 1.02238537363692 2.01369089281098
1.35386077871309 8.17376912393133 8.12509920754126
4.89098021483529 4.54651866150017 2.60746141464500
4.62018564111127 4.86107899815918 8.15105086943067
7.88562404222236 7.98793471614173 1.87110360400974
6.73993421117246 8.88809707389894 8.44703494374885
==================================================
Total energy (eV)
--------------------------------------------------
-740.999083457795
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.759953960217862 0.240527624773308 -1.74023866225850
0.803089332496955 -1.68121302288366 0.300380706944807
-1.92164575847112 -2.36434819721335 0.906387693942299
2.712311983284585E-002 -0.895253051245037 0.378844956552743
-0.455150794667839 1.75503726751231 2.66599341530466
-0.652299649229324 -1.21407088259400 1.68086291309596
1.94560576533898 1.93893643424143 -8.366817399246852E-002
0.470966562629426 -0.705539978090083 -0.552571703334649
-4.764168755353677E-002 -1.25601145580899 1.52934315107754
0.281753586895084 1.570848573395604E-002 0.345139043788025
-0.228758319908642 0.274497968045453 -0.963484007083608
1.03810649564014 0.807930139027250 0.389062689216009
-0.427114205996606 1.07447545071818 0.784279501324193
0.724250511167884 0.100230942097022 -1.39732217898148
-0.264103004969165 -0.335452607758480 0.238454390035354
0.639812362530538 0.611654171990740 -1.05844693675059
1.47159328727191 0.715859207366083 -0.977839317245852
1.13148803142492 -1.04574704154290 -0.356943673114449
-0.655183088070435 0.537987577777351 0.224353670144030
0.902009296443461 0.688508218533712 -0.217624289367455
-0.201517949886792 -0.152252948994885 -0.284679426879279
-1.17177237760796 0.712745286860569 -1.630300986441441E-002
-1.41965570645201 -0.448005171003717 -1.02955703394224
-0.206098484654901 -0.311646547860694 0.905909360158433
8.109755757626375E-003 2.42967430286030 1.12129633609824
0.215457496823144 2.51446809243221 0.631588131923608
0.241353084468914 0.822070987910748 0.512615564669653
-7.696140981214594E-002 2.040118024806159E-002 -3.58142463783617
0.286976458384704 0.205891619067525 -0.818973661576289
0.948984750470919 -7.339231322390122E-002 3.02855811508092
-2.29168049294137 0.160599602228758 -1.030932686843734E-002
-1.57456256588643 -0.918582869360132 -0.695580457160477
-0.553650522423568 -4.076567679535822E-002 1.24240781247366
-3.491368045231717E-003 0.808663063250550 0.468362636424408
-0.287080211876709 -0.945261934652987 0.572158073104166
0.414421183148476 0.615626993403179 -0.456902614928931
-0.176816560357531 -0.600382784432528 0.133300895995779
-0.809693741900512 0.674858973392539 -0.946118767432295
1.88759591612628 -1.04048971044157 -1.25416861877916
0.203472903808722 0.135570845017944 -0.466101237416540
-5.603656499236328E-002 -0.919466219740520 -1.685843458855297E-002
-0.454784098230500 0.689337775808184 0.313226684257319
-0.204490374420752 0.859218065167350 -1.76208694129712
0.844984357801218 0.355368177745591 -1.43259074448037
0.811177136088670 6.485478760430283E-002 -5.397277714183946E-002
0.510829458800152 -0.638350192068978 0.243830287358460
-0.969424847977386 1.59698362652979 0.737957193226858
-0.952184284857036 -0.166275061488587 0.194372843795268
0.366032560935500 1.05757605387967 -0.108805590174136
-0.795875440838346 -0.105117552018615 0.457369715820910
-0.467637004393683 1.04710069784138 0.614634092784568
-3.654126338937722E-002 -0.506663401720261 -0.503178849242533
-0.298460330990943 0.311992392473557 -1.27785058249957
-1.07291733601875 1.15307698847286 -0.346330271204677
0.231557003469629 -1.08466700990783 -1.18042441129423
-0.211277375087751 -0.697866578400922 -0.610826181029451
-2.20747470269888 -0.716547710240411 0.907466191573812
4.883829036308824E-002 -1.33887639317840 0.845657705623573
-0.564773306328851 1.09916397406078 -0.365923783591488
-1.09759730488540 -0.869321491258089 0.862640047101030
0.424490628492974 -0.989008187011207 0.401927716054632
-1.02060742067839 1.38705970287339 -0.798965366904322
0.886651887589918 0.518259689432151 -0.687499613264351
0.942864087067785 -6.503575223569975E-002 0.470277819444901
-7.857020147098129E-002 -0.811920607637556 6.262303740271720E-002
-2.33913825443889 0.442513467187918 0.227722757705677
-0.362919013529831 -0.203681574921188 0.908216500456623
-1.74044475807746 -0.683803347584126 -7.798711943751754E-002
0.260874374341202 7.912463170324099E-002 5.200501857423388E-002
0.646068624742422 0.647344704101295 -6.100757280210310E-002
1.79520701238219 -1.15858929970320 1.18876863732060
-0.212283854879206 -0.251584899212230 -0.225618959153708
1.49820568185352 0.730793903673626 0.867582873094271
1.10411533861655 -0.542877294594780 0.101004880795244
-2.295158775850957E-002 0.956716468741301 0.259156548961924
-1.01384190467250 -0.319565314642100 -0.655318767806096
1.62534235855521 -0.950191859280767 -0.357872024434194
-0.108606729462896 -1.04991931588840 -0.623554762885838
-0.293023303442160 0.480083188458252 0.924633096783487
1.17121407010216 -0.539879278860077 1.24663161519331
-1.07174664151649 -1.31721201197158 -0.902591244435786
-0.932282932356155 -3.04057842034369 1.72538549209781
0.791683340033480 0.227896435105562 1.23635585020049
0.222395134014074 -0.671880907154993 -0.368538117490383
-0.512437192824601 -1.67781215129230 -1.43044488747643
-0.754692974505874 -0.104946233468508 -0.915414320598241
0.160910906886589 0.753229717316013 0.327689148713111
0.232123842998319 1.06350497138265 -1.16543536249597
0.334671219288128 -0.629077915389498 0.254541681201265
0.610358606052121 -1.445997926567710E-002 -1.14220923565188
0.172805348807760 0.545501893825085 -8.398725717908853E-003
0.677970253945874 0.832569538229532 3.61243262749402
1.07986086934845 0.227516306852304 0.729674823038812
1.47100024086982 1.29092864678047 -2.23918488900308
7.646969112202245E-002 -1.06212826105475 -2.17064532455112
0.139757201922891 0.557936792667096 -0.298864528464463
-0.204943859552375 0.629954747251270 -0.195370769976994
-0.114115503558969 -0.154165739280511 3.692100699489106E-002
0.335880632233237 -1.24037293259639 1.29638768246741
0.929358596970335 0.570793577493898 0.154994185869988
1.72562556956184 1.19444912958173 0.228457306662560
-0.688365284203698 -1.58999611869104 0.101611933480296
-1.45593966645474 0.363920075723822 0.197476612679680
-0.795834193386889 0.524400743569643 -0.957216200038183
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.0416075009345 -17.6763048669661 18.5643002188354
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.1518686971245 13.9518592980405 -2.65176525622553
**************************************************
Configuration num. 533
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166904239872029
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03842444358112 0.273050486200490 9.136720198772055E-002
0.819379269468002 8.90013349659126 2.770614858565836E-002
6.290445489509151E-002 6.817837131226911E-002 10.6441694513415
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90673489489878 3.94618387391867 10.6811097367564
1.58631489353797 1.73358994179183 1.55787523674038
3.74381698082344 3.81354205973073 2.76271493336856
1.64202161715325 1.66010406287607 4.13915932851748
4.01175304724559 3.88024765684749 5.48022443324685
1.58400566430655 1.75030365272054 6.75706061639030
3.95340188507879 3.51828944361589 8.09165589617102
1.58161300984388 1.66414852718966 9.42823526431236
4.55696604930481 8.55464143547019 9.688194365573852E-002
1.96074182018311 6.02214104777353 1.56348319576958
4.17614280168880 8.10312388263994 2.79344368422384
1.98653303518212 5.95080856268109 4.19027726931443
4.76542598203361 8.65417822687261 5.41909989900238
1.90512840462359 6.06498762355769 6.72136630407109
4.02727349428718 8.03904444023172 7.95911225077311
1.99054026034549 6.08294764758177 9.58815147000698
8.94873155361131 4.30573837065845 10.7340705064691
5.89827075276974 1.89831468266474 1.47088967011114
8.19797552060017 3.76990212373927 2.86888056261532
5.96999725541026 1.69843592026298 4.18269400810027
8.72210292744930 4.25781077306025 5.49397364760043
6.17514518936462 1.82143995364513 6.75729463410913
8.19799357733174 3.92404538358007 8.06671923691349
6.12222070996655 1.81230500088676 9.51613076384607
9.33815768716292 8.70179984627626 0.223420670630537
6.07877483548991 5.70497373741544 1.21448797985936
9.22733931345103 8.68349868538725 3.09404767156846
6.98328264585638 6.60119629138016 3.91821591686257
9.39528162137863 8.81581296238775 5.63156098675437
6.16334306804345 5.96167637193869 6.43380228653933
8.94273910181915 8.43501805942903 8.23253866605311
6.68738025070063 6.41031230926144 9.21391329772216
0.769674049132903 0.797599969865349 5.48766533427629
2.89241785497240 4.54456817089971 1.45311955423399
4.48219006047980 2.87970981068961 1.34457884704157
2.30161329140153 2.40806491284550 0.108378345766086
0.823320710165655 0.853206627458363 2.79112328865818
3.11489934297930 4.64610631637614 4.11062231548778
4.62135260834635 2.84324065951726 4.13242290199623
2.43639897840810 2.53721814552911 2.85960032259552
0.637406656931903 0.857528940913381 4.716952843582780E-002
2.96248282383214 4.55488500373066 6.72830994573358
4.62414035867343 2.73510160863738 6.74901102739752
2.34034962682033 2.49077124087174 5.41633095302266
0.767092123747117 1.20868516025590 8.08174721565709
2.99532343308909 4.64334116871038 9.53542949633670
4.67237477697252 2.93563224854768 9.52007179537190
2.48286048584333 2.59526905883197 8.14364111431039
0.884874139853611 5.06118543557745 5.37171077775000
2.99069689974341 0.490982998699843 1.57053992154923
5.03725659775370 7.53572894863312 1.34716391169835
2.72829359156662 6.65044835536745 0.209887745214661
1.15046086606773 5.37666235213901 2.81513524579084
2.92049051839149 0.303495862108336 4.15886591217025
5.33747896680927 7.67707532428395 4.05602460156110
3.06115081566479 6.88044861265786 2.80472180146902
0.908441081791612 5.12368353980996 0.224739158975206
2.90961119693250 0.346598431953686 6.80340093484419
5.11817587922411 7.53676108529120 6.66139387682237
2.79675567327204 6.65696439719474 5.47977750245970
1.10545845433274 5.24005751405845 8.10040208979171
2.71716814661054 0.208366110749012 9.46179740474278
5.11061078316490 7.48345116008939 9.36009113407730
2.82176199726219 6.88496502739685 8.11179927814827
5.29205736421433 0.708872580734112 5.49812219663107
7.70050841066607 4.78256216211293 1.42537001334201
9.16894690660890 3.07702999936480 1.53084038196340
6.75061376470823 2.57742143001588 0.148048808489792
5.38059663378232 0.915903076306897 2.76100430206980
7.76782181089941 4.98575150592921 4.03481970435145
9.21653940270221 3.16436731391916 4.17518839637838
6.73453797505525 2.79953900917170 2.87404196464543
5.15092307649235 0.934301658084684 10.6861577180404
7.68053849867575 4.88044314483277 6.65483727981762
9.22571442840371 3.24214540173190 6.76482127449234
6.74933211745295 2.58938004300388 5.46239876920092
5.46313202767643 0.835014017015117 8.09883693865056
7.83560960995675 4.98084294689969 9.36455281277054
9.29407999778616 3.34716498127700 9.38683915173922
6.91283905383970 2.72337858367679 8.14687250521075
5.24544686341309 5.09126466706762 5.46784770557687
7.71310662530094 8.51558924012719 0.916183044613274
0.955978971661840 7.72774888730390 1.61182259199042
6.90889108257395 6.57831980590977 0.111453359111965
6.06882421960151 6.04988512441757 2.73545576594854
7.65824740122563 0.663023554824972 4.34363905470645
0.919451405787577 7.55250555992223 4.24305363623361
7.93102100772331 7.58544738592238 2.97980858582317
5.16926477040417 5.01849078507649 0.108557365914776
7.56429406827822 0.526521405102692 6.83222071396780
9.63727942672125 7.42314998588739 6.62509149790202
7.19310526556171 6.97341946435198 5.57533588861559
5.95562227200817 5.76393427992112 7.98050421218869
7.63087570382108 0.616508820859461 9.39052836903308
9.72072884599291 7.46495118366310 9.85413705350305
7.61301298459915 7.51175359240163 8.28975520298385
7.15016509549217 8.00202038031150 0.226816118868775
1.62124548358778 4.36501109341504 8.07504238211339
7.78448619497889 0.892751031624930 2.20932607229934
1.30313180205290 8.34605042802816 8.16481197589955
4.86208142319108 4.59393312797813 2.51123721068688
4.74635314561175 4.67580376718480 8.02082215503297
7.64876215579544 8.05955988306531 1.88966776017633
6.66849915130377 8.78319805795417 7.86019252875869
==================================================
Total energy (eV)
--------------------------------------------------
-740.773676272551
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.927322328150317 -0.200643164944520 3.47155916944328
0.551911308867498 -0.727812483650086 -1.77568370562484
-1.944672636575923E-002 -2.36532412630075 -0.345854620710968
-0.682808485273750 -0.630277392791151 -1.02366814136381
-0.127281626579285 0.766132037051631 -1.02160574289505
-3.138532195264643E-002 -5.878260554742395E-002 1.14013591665895
-2.00166380276656 2.12053467577573 2.602252312096698E-002
0.404005831116114 0.822109129614380 -9.408095448256497E-002
1.02324625128487 0.647990587848564 0.233231329749889
0.692310212001409 0.960659132558730 -0.937713947520473
1.49176473926145 0.437378934476587 -0.758229202437521
-0.700209089932964 0.612131287300304 -0.915454429221020
0.138574581852853 -1.05621728284020 -0.452908380898069
0.132954882761622 -1.35741374529949 -2.337116714980714E-002
1.40399829120419 -0.444778759400095 2.94893757273672
-0.456751807949762 -0.965495803776996 -0.262421856992243
-3.51886143265860 -0.338896515473457 2.02221781345756
-1.28637611466267 0.372401891261264 0.562592786875416
-1.18107950789930 8.043608975965728E-002 -1.89917541201571
1.19086682743014 1.01228616969624 -1.39681148130952
-0.179554984801346 -9.860787580596765E-002 -2.67414005181661
-0.352049277461600 -1.23469601138443 0.897337476142544
-5.693621180704833E-002 -1.09689243929255 0.579461459330459
0.448783057707086 -1.07068074120764 6.746433112858598E-002
3.724925603087013E-002 0.386457740142678 0.426013628650759
1.22964624939755 0.144030063629659 -5.757589163542940E-002
-3.909508833784114E-002 1.77335277131289 -1.76702692487454
-0.120433504718558 1.11892622914337 0.533126505371976
-0.566342921512868 -0.531140624350608 -0.244131743787938
1.08514627287101 1.33728193614496 -0.683045209290703
0.939876390186069 -0.106442743243637 -0.600588320763691
0.592447107061752 1.00958059853120 -0.852506029113394
0.718969061555436 0.181123462968434 0.354267032900557
0.958530259020779 -0.166774231066230 -0.614208615249965
9.140260426749588E-002 -0.403377292524597 0.589932688453697
-5.756188373923023E-002 0.326548683931534 -3.218096913968347E-002
0.574066193638650 -0.197903435716347 2.04684386861159
0.362204711795635 -0.640557474815988 1.04986097162679
-1.13782604607341 1.12885579214286 1.19972820971200
-0.520782173292075 0.123406770392783 -0.228868423197518
-1.46838085003418 -2.01525777306705 1.45659278701897
0.754976436041118 -0.470749444830135 -0.573851546708228
0.182278459882529 0.144766751101750 -0.587576816338816
0.601467002624802 -9.860729174539105E-002 0.843129856103022
0.440095713866693 -0.822290765055861 -0.811246685841905
-0.425825250121120 0.535869231170101 -1.63420714547584
0.352593644151752 -1.16139900933106 -1.54911477359423
0.949687287143248 -7.838249296375931E-002 -0.419574943951390
2.26534070363086 1.91594809165169 -0.236428960639386
-1.38285431039753 -1.05337557962155 -1.11995529449198
-0.336497360180442 -0.178508400401814 -0.285145575260272
0.953507556572567 1.24914501553304 0.354718149446366
-0.856290632731212 0.605196843468013 1.43940438542972
-1.22030022168610 0.548459767103221 -0.192607731090810
-0.493576357855786 0.398366579907022 0.808963595776090
-1.31668545221626 -0.723447402298177 0.596220318881524
0.966482602639078 0.876196951660442 -0.222863682925069
-0.614574628412224 0.771373861975400 -0.675250422094367
-0.739670083830110 -0.755921282931142 0.525205650811404
0.310849303730255 0.531357238357100 -0.372850312500365
0.692056061291594 -0.184900697126212 0.135703068693319
0.270875952433175 0.454171362530537 -0.920870983640882
-8.458809364918117E-002 1.51434383960508 -0.425489223627142
-0.312943383852291 -0.546355582950172 -0.315863235763481
0.605370556142014 1.10229827310309 -0.335897772370066
-9.564061143811288E-002 -1.03579326061375 -0.220967862932077
0.809556745257756 1.09499562450808 1.481990237495523E-002
0.322125304467716 -1.20178605579995 1.14889778547294
0.817573602299596 0.109103889994915 1.221294247489165E-002
0.881438838648420 -0.629453663607139 1.23347340517975
-0.953041266977939 0.680825678539850 4.721731873440052E-002
1.57854771754181 7.707869578647357E-002 -0.627151091499232
-0.605756938637177 -1.41122824318608 -0.190930894518778
-0.350740439086088 -0.913331567838815 1.21061858507023
-0.267826736100647 0.663393229552387 0.921572093035079
0.506271104319718 0.615583915854964 -0.577685704850349
0.297716094839107 0.215673823182695 -0.995443612532414
-0.644737124418752 0.323820399585988 -0.536972618070042
0.294484923004433 -0.143321250623604 1.10485189046966
-6.047542553568799E-002 0.517236936184275 -0.559095285782898
-0.513279849222070 -1.05631917599511 6.676794386716853E-002
1.29861744006491 1.52865396384837 -2.72065225534676
0.239711156065156 -1.09002032491948 -1.28757153053316
0.772459373006478 1.14860768738405 9.873742957396495E-002
-0.103713801347305 -1.13587490881589 0.485079267134852
-0.710625420122886 -0.183375932909195 0.733434402217124
0.973607893292810 -0.425121427243143 -0.487200909289720
-0.563804137993671 -1.09805122764781 1.42033104639954
-1.50119854918541 -1.37022927389671 -0.255113573034208
-0.174706802970670 0.362638728451043 4.120089213642706E-002
-0.429000243878445 1.32531330325461 0.942134627094091
-0.517429449852561 -1.06887864117530 -2.19121495134886
-0.168490949563161 -0.734637352632801 0.245785610654028
-0.443168311039802 0.894170909790148 2.45486522017894
-0.916580365375781 1.08778481438880 -0.264152099555450
-1.76067793815985 -1.51166073333465 0.664096324295582
0.488798494317603 -6.028268477458847E-002 1.28054496918188
-0.528437320474475 0.456617116177749 0.161581884331000
0.311411869542696 -0.293628339037549 -0.370621337921006
-0.242929622391486 -0.158303949764454 -0.327691188327490
1.01103007934281 0.850841767726762 0.498886625032277
-0.343144685295863 -0.577004416320775 0.275543227466494
-0.482296904271773 -0.715971239848017 7.503498287432542E-002
-0.263979883727003 0.619521597191544 1.52621218494360
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.2180241338281 11.1525687481183 20.9282631702417
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.39307365959264 12.5611535082000 -0.973322492807914
**************************************************
Configuration num. 534
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.166904239872029
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04066784712743 0.282190447653378 0.104059287381881
0.818048098653293 8.88652336752943 1.297029374877702E-002
6.298713990438912E-002 6.826798864184060E-002 10.6581607219361
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88181420159789 3.84671016651043 0.117140653164847
1.63493767214311 1.72794305613263 1.57755071975165
3.78384985881748 3.72898779383820 2.79452046507332
1.57297628179431 1.60682584552100 4.19939011112293
4.02484673557326 3.98395075620405 5.41435170163444
1.55744686777135 1.81095896880320 6.85983929663886
3.93530515067911 3.52552853757531 8.05584290797668
1.57011330121742 1.65993423612153 9.42586444077082
4.71721984714694 8.63478866055250 10.6899169559788
1.92144541433969 6.12338705720672 1.49568354244798
4.15819355616188 8.12053492045124 2.76890394381994
1.94321567223079 6.04837094394180 4.16768252267356
4.71158954026021 8.68024357528703 5.41346420484596
1.89081592901137 5.97570675279101 6.66523539370614
4.05389311216690 8.01340789049117 8.02799816876169
2.00219887250488 6.05957608685643 9.59206505917690
8.77950681315879 4.17756599372024 0.156860550275249
5.91472761811135 1.93057062348287 1.50283930049002
8.15839322063891 3.81416000410518 2.81541634972824
5.92906051017643 1.76745335266671 4.08588436463660
8.73598542069830 4.19938991015930 5.35549305828991
6.07823888643509 1.83656168383631 6.73197871693669
8.08459140584246 3.82679920925222 8.06283466929784
6.16869642787231 1.67058393218494 9.53451981583176
9.40177095137988 8.75203884119968 0.205456040745633
6.10440333268454 5.78729752459163 1.18045610089806
9.16905282617153 8.66356762702412 3.06292654552669
6.92718276534365 6.70948822533007 3.92562206318759
9.38753966943149 8.81128084504862 5.56333642769276
6.21836633305389 5.95187541983883 6.41660933181173
8.91211620183468 8.45016531307334 8.13609368622905
6.67158489331742 6.35784764721133 9.12733682065239
0.808898044628540 0.731184919360580 5.58717529731883
3.00419355038415 4.57124999158907 1.41440521523198
4.40282731980924 2.80734247956201 1.38260678118283
2.34509513061181 2.39480072188419 8.676800212689997E-002
0.863436060618471 0.813280033117144 2.85542614828553
3.11040634153616 4.65376148379846 4.19247008511307
4.53016773883044 2.82741076648775 4.16794436996996
2.36224691014746 2.57673237277678 2.91043338211135
0.632391834702368 0.756742851017243 0.102394050243818
3.06422420477517 4.52798919425426 6.77514455491872
4.57048671861421 2.76552756931878 6.63809766342849
2.33744808191540 2.44595569509521 5.48465072858500
0.743096775442866 1.20701399794178 8.09743309131285
3.10339262610544 4.67114340670085 9.50622236375180
4.72058384568532 2.83353047355542 9.44189529028360
2.54612773963369 2.52629094532159 8.12101742197932
0.898988529843835 5.25130919944777 5.41171803553528
2.87720035601597 0.468978447141318 1.61474669201578
5.04481991817378 7.50950339950739 1.32613671852626
2.78536465336747 6.75916247208533 0.169075639851197
1.05402407694662 5.48195414815924 2.87053471984471
2.79508968635801 0.296321177104745 4.24208418161852
5.21849678716453 7.67741516314304 4.04681223837465
3.00548872290392 6.88648717711479 2.80666978826565
0.896152997555841 5.19584558846018 0.251904854739207
2.83209639821864 0.312837272398500 6.80006088031121
5.07012968940184 7.50990278412852 6.66016379954528
2.80904604330508 6.66246912325538 5.40957785247456
1.16625051400758 5.18756735134615 8.08303530413226
2.68482555888287 0.177610253836889 9.45846378070234
5.10345707086066 7.66055514940976 9.33863281761406
2.80656394833347 6.82844146130611 8.08767890347861
5.27211637364236 0.748955856637021 5.52204852543257
7.58629616913718 4.68846901244775 1.30494146585845
9.18955033588500 3.14455006923805 1.54434659134096
6.80238430623380 2.47698728537669 0.222206584514660
5.41924002636402 0.943733149181595 2.70403868987046
7.80851069688978 4.92847974107779 4.13003049123713
9.25222268394503 3.20326796536657 4.15156053275038
6.83309260284588 2.71393371711809 2.81767329334912
5.18125727079365 0.765695027696132 10.7124090995429
7.64646818263046 4.76053588423794 6.66514318591495
9.26283235119135 3.26256418954746 6.73829348062384
6.76503810359034 2.64688169522760 5.37583650443993
5.47215412079819 0.787800352757837 8.08783800388906
7.72792061862017 4.97233807613906 9.29465487527533
9.26413442636669 3.31568859838067 9.55719842458971
6.88447901769407 2.73973731933393 8.16366993590905
5.21222215815086 5.14537399450477 5.45667450175978
7.83356182740527 8.42098760640477 0.828492894942332
0.948279048700055 7.63699285248315 1.60797105318194
6.99040142547698 6.63294214004129 10.6915433179720
6.14406506452752 5.96679535489406 2.77668385991352
7.69367093872303 0.755055001725891 4.39746163780164
0.915177187976113 7.49151310725038 4.18663905602454
7.89209075412843 7.60706277396685 3.03129058873210
5.18943159270730 4.93535606790618 0.114049772039736
7.53010616281460 0.546706480183661 6.80678263941986
9.70776786195120 7.50689968553366 6.68347029522644
7.19444755943530 6.91140774377004 5.51510586770001
5.84429603440409 5.73366059079866 7.97068196136546
7.58262419430164 0.694889971007712 9.55846467242111
9.64630123391602 7.51243845571334 9.77717542956907
7.50407776794952 7.50421739592710 8.29134704812959
7.37113902693518 7.98327834618463 10.7249802709064
1.66544943837437 4.28135658347619 8.06971535102533
7.89699881487444 0.752190589247664 2.20037187575403
1.21539395751042 8.34621657849268 8.16165144308609
4.89481958629712 4.69076606708941 2.87748847555017
4.89215718346581 4.50027968835786 8.13043924708264
7.64543308538230 7.99835614400090 1.85341560710376
6.63868657896079 8.73695546882598 8.05988992406665
==================================================
Total energy (eV)
--------------------------------------------------
-740.767710537231
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.257000210205500 0.277798558147079 -1.30834402638981
-0.119006662718880 -0.672977696608069 -0.622734112394691
-1.13147384723881 1.16222114728694 0.372608059918175
0.584379631057627 0.318055978159868 0.489451760643802
-0.487587727280264 -0.416878016672104 1.32986909554848
1.25448132907763 -1.07890672677261 -2.68598430271431
-0.696255757050610 1.59129290520665 0.421942620409024
0.922922636414832 0.133830904590489 1.32939892668917
-2.01259595911586 -0.290356177681345 0.615195931914178
0.332112944337166 -0.687187789026430 1.54526204294534
-0.895528885667408 -0.379673776749900 -0.319688240684075
0.583955125638004 -0.731977704423829 -1.26845089754734
-0.788485845322427 -1.15982292020824 1.91976707243026
1.49188631165298 0.471782566367299 0.301692275627799
-1.14354903594394 0.210187804255465 -0.319076896694061
-0.160078159908928 0.116892965411269 -0.981282911984216
-0.278521687709249 2.74528822913343 1.35649226299682
-1.11209078209821 0.624595850974955 -1.37854648028527
0.394171082780989 -1.417790540699099E-003 -0.326796509385855
1.72251976304503 0.966617491938794 2.62569743862247
0.548213943281894 2.42669670526402 2.73765005108077
0.593919875951127 -0.470607905280711 -1.08916890049637
2.01243615171702 1.11736588786090 -0.145520345483773
-0.893091708705345 1.19870282580709 0.395844865941931
-1.59840629308210 -3.04628026603915 -1.917810848559965E-003
-1.05796716577360 -0.620992871271430 -7.098487986876588E-002
2.97976193391517 0.593820757277361 0.807826336450092
-1.12264948306649 -0.656028540045454 0.698482259096933
0.732250498360156 -0.214834994357708 1.93898717737270
-0.882665312011543 -0.103189226212570 0.798025859839402
-0.557972445764193 -0.953962689436440 0.983180151547661
0.908056440248624 0.724211634729083 1.18384781949639
-0.850175016516186 0.505574951340675 -0.909158896960596
-0.562874085326201 0.466502968717336 1.08592152390101
2.22658273367796 -0.951653571718803 0.825422278420582
-0.971154610192700 -0.371484031039343 0.474273109596628
-0.697575727095415 0.234637265718880 0.432674041185697
-1.00645863493721 -0.519928617200679 -1.50621216478371
0.627111520078288 -0.245214107810411 -0.476246881631255
0.363826063853928 -5.154748876111560E-002 -0.961922602008614
1.11254731092426 1.56231068490164 0.551609808918092
-0.409017446558459 0.557976097553092 -1.02077943503424
1.34070156392392 -0.457525821733437 0.748144477614142
-0.351581574707086 0.107376367333198 -0.325168303892898
-0.502640906938891 -0.138876406982281 0.967678127246808
-0.589557810772177 -0.501497229332801 -5.812318916963842E-002
-0.134334283910657 -1.21179504367530 1.46127653477301
-0.512521416125803 0.322335051724074 0.818692635671134
-0.689135475572067 -2.51348379241690 -0.682213192800817
0.959305221900563 -1.39528819755670 -1.61233594918220
-0.103421887656397 -8.994973928704977E-002 0.259342199035961
-0.780463353103630 -0.328235071620676 -0.157815854894218
0.775230343469743 -0.524674702507449 -1.61816307800445
0.495092595262496 9.903249503184194E-002 -1.63295255260479
1.63256328366691 0.129272851879429 0.386682776622436
-7.947693384485995E-002 -0.122648035021116 2.989022081269664E-002
-0.568136587421407 -1.26174756321507 -0.841804352348915
0.597431951636509 0.153808720257130 0.767466828862626
0.378438760639704 -0.312668349825831 -0.170274202581337
0.215257686278706 0.631286694060734 1.82871114778207
1.411705578089101E-002 -1.10303893307290 0.647218242494234
-0.364420320712429 1.87152514228860 -4.920675905755582E-002
1.98828924475046 -2.06448887377748 -0.559666599777062
0.538340952455262 0.507966132127903 0.264345623025565
0.296896167531634 0.265631323307419 -1.80588304151616
0.152445478966410 -0.126921234327046 1.47674899338680
0.740122239816061 0.293026329734810 0.352543405723263
-0.856169037970266 -0.859207672028667 0.263572916920993
-5.368936134980396E-002 -1.17909878972033 1.08066500841439
-0.505124462491333 0.270796319810465 -1.76100866138185
-0.445442941099510 -0.887339415904988 -0.867666246517523
0.296946197013395 0.819981778311070 -0.216367902550375
0.496051211493781 1.33674033036337 -5.403916617638985E-002
-0.520011270765936 0.578556056720094 -0.243258076659665
-0.608536898246452 0.602672544625094 1.52632965479859
-0.996035653400171 -0.519903261154487 0.994623942497141
-0.272523202168863 2.43853354945048 0.204512770046576
1.03229185964274 -1.07501121309839 -6.052865653670027E-002
8.401566386497235E-002 -0.590284440400124 -1.42817485534862
-1.10575785000804 -1.65389103997556 -0.763044968196638
0.962180901331534 -0.415924194714363 -8.176933434159411E-002
-0.190755056097016 0.678586846485880 -0.142058054806606
9.862651696399513E-003 -0.129519873281763 -1.54457358947799
1.610202273883365E-002 1.14898903440799 -0.691243770751491
-0.192705477281104 -0.885603682391537 -1.63059467310959
-0.612152806520135 -1.63967303121224 -1.71182925495464
-0.711408312728712 1.97567871818597 0.157535617454122
-0.839862208471139 -0.199454468990971 -0.125471325930066
0.338751681264687 0.181719966336959 1.16306672784606
-0.296254236706984 0.204554603229172 0.260101305879022
-1.59371000372607 1.06312347415390 0.263296976737140
0.160520497161939 0.415098059826241 -0.722514417158731
-1.513548963246913E-002 0.329965473216160 -1.07785550995051
0.513131843135681 -0.819912789453421 -1.96751180038637
0.493417242131195 2.551577003859489E-003 0.747216883575165
0.833101871288130 0.534969605037454 -0.329792136309687
0.644548707318731 0.157358833433307 2.01748157818402
-0.989136381073146 1.35708611051277 0.192038924167061
-0.939879864943756 1.74242380077631 -1.55492201535684
0.995377887689465 0.636068219248202 1.073570512673905E-002
-0.432647477773060 -1.04456812378628 -0.646641133675916
-0.117046273836500 -0.197421966288354 -0.214196548156474
1.572206866912461E-002 -0.149343932574345 -1.29092476286933
0.273255710211696 -0.831670030886731 -6.121864166804819E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.2420623082740 25.8683427964901 9.10312940151295
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.97319112989056 6.78203891811719 -3.71859208439652
**************************************************
Configuration num. 535
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163658437705160
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03196495744430 0.316038262674501 9.535202627125525E-002
0.820825005506075 8.91647269735719 1.675900141299748E-002
6.327697839133700E-002 6.858212721941828E-002 10.7072047836602
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87974229232134 3.74277733235661 6.651751738750382E-002
1.48653604980128 1.61137604819028 1.46364347469360
3.60953195917327 3.77303251039850 2.76744619457890
1.55026557500717 1.68132539748502 4.08281497659283
4.01215626815644 3.96187968891099 5.38470986207196
1.66545167989531 1.74695317312035 6.74620643666675
3.82500962378784 3.77808988363946 8.11582063650666
1.66709235230258 1.85002181955358 9.34808449259395
4.62732167368445 8.53739240992114 10.6257807415048
1.97402672735563 6.03630196350155 1.41160331879775
4.21015434418233 7.95031641206167 2.64869344539561
1.96530112214273 6.08711078927475 4.01733390717950
4.73102638802273 8.70293867284651 5.32157303373002
1.96185188115328 6.02877896227269 6.62557969303177
4.08116753315005 8.10418874670213 7.99317711398920
1.92104494292770 6.13007818881182 9.50344388203726
8.75602304486534 4.28840023130648 0.206864680365510
5.69865739129145 1.71639446093858 1.38998706783838
8.06793199564767 3.83272072340018 2.81508539338335
5.91862069275171 1.86359528991301 4.11225359392196
8.74260860105464 4.31297494565510 5.41302842477875
6.07942733035128 1.76691553749819 6.67385397256010
8.13269232497960 3.80665480190294 8.04954424062328
6.06749270465123 1.72359715003687 9.54194171102722
9.37072548251866 8.83146397389630 0.214669928938349
6.04329355415394 5.69530180298086 1.11032599908844
9.19554619850355 8.74936353715847 2.98366790585556
6.87905380413106 6.67197515344193 3.78777308049296
9.25443961050631 8.95407538421192 5.57113456814828
6.19171339033286 5.96225016988865 6.33306378631985
9.01600156286070 8.45120827914112 8.22101721024024
6.75673328976379 6.42377959630904 9.10576168833291
0.791703634905834 0.885353248891498 5.48013457441733
3.01267435120380 4.57346707178305 1.35059889037114
4.42080781160544 2.81327054508986 1.45809437734817
2.26187125899102 2.38580518859782 5.872807038547415E-002
0.798912551137705 0.725341807330972 2.84284269222443
2.99361342912402 4.64331108717881 4.14199558333679
4.52423727837573 2.92715552669010 4.01795082497207
2.23434837102013 2.53789441836106 2.79490156706121
0.578556372211117 0.809163344734474 0.154392040331321
2.99210071813959 4.56303972978186 6.72839306943816
4.64723792520431 2.90910857221842 6.63968381459268
2.34959464415614 2.52228165678670 5.31874055092773
0.849101500488922 1.25097294012225 8.02273661617668
2.90466471497022 4.56692915255917 9.52669432867932
4.68055839691059 2.79795644216797 9.52469668877431
2.56639995038458 2.63201418283044 8.05928622863366
0.923635586494948 5.14545508340784 5.29047939177489
2.76099530576078 0.197886485438356 1.32271775109230
5.00460407743797 7.31692540600579 1.21751128645402
2.76578194149380 6.74276027772113 4.850985833043498E-002
1.07833117319825 5.41257019121669 2.73379992428809
2.93419854477816 0.290220307175763 4.03371918531164
5.30998149495236 7.59773055309064 3.95696637079483
3.02747939641749 6.79659526179067 2.79176081064168
0.903508542580000 5.11907983671178 0.153072068897278
2.87630430272618 0.355204856723364 6.72028803746029
5.13549430647497 7.52433708008032 6.61188105743130
2.78159124242578 6.80698738069322 5.37242849229234
1.16029679596520 5.39932857100798 8.10812905479899
2.74485696892227 0.272341869770621 9.39444583913468
5.15507008401120 7.54612466701239 9.23070628440609
2.76050198601695 6.99370742095166 8.03982892753865
5.22687158458815 0.767102130101275 5.39296442539234
7.67097474421096 4.82677889262825 1.32453642925819
9.16881748250245 3.19430717973427 1.50366269167641
6.65915515938539 2.32489399109579 0.212028453402249
5.34761417018790 0.957055355456498 2.77420448293842
7.82326545784767 5.07537682664921 3.99600183765932
9.12781197404687 3.22175932075068 4.17255747468066
6.84882099122431 2.76333857100085 2.72934303996630
4.97692628602928 0.641438863081399 6.701663215056179E-002
7.53097782889992 4.74648646123871 6.57647424261071
9.29151308697493 3.49751634485875 6.85150749249050
6.76707430400782 2.62116465262964 5.46104225423504
5.39777419738241 0.755266721962759 8.06748019551105
7.80150308943533 5.06599888348091 9.20761640495068
9.26843991590804 3.43676061563406 9.52103065088246
6.93644947449553 2.58341418320338 8.20482946911187
5.21524997441477 5.12043547185802 5.37572783518562
7.74429419739580 8.62182004571122 0.782497137677850
0.978541303627470 7.61582402154504 1.46752791566372
6.89247422753755 6.69982100305813 10.6879413144326
6.07885695866662 5.83887329610044 2.63893105781132
7.63134177068279 0.686126056646873 4.26349419317655
0.920855647872714 7.56074574692425 4.18043049961307
7.87967236756276 7.60565156099442 2.88359538414871
5.11901429526275 4.92326145079354 9.474087040438592E-002
7.40252628181572 0.568138109755377 6.80582695371626
9.55408900889311 7.57546322738950 6.64038620116163
7.19884541174489 6.90987370537201 5.43143533899058
6.01292230848854 5.73580796647067 7.89701479771537
7.71750933951129 0.647633630636804 9.42885463062087
9.69288009367214 7.60907597529416 9.72990974352120
7.55647352301059 7.58522799642216 8.29311556365599
7.36613087305072 7.90575700989607 0.225297437857277
1.25604452405056 4.37414150193366 8.14695920631325
8.05297992464318 0.866674557078439 1.95441574839102
1.21718620498244 8.71609052126873 7.98961337473540
4.69499712877084 4.65632226023579 2.75302792708495
4.66257485043115 4.82249325342509 8.30505493021108
7.63673706964980 8.25521155925789 1.70644264850419
6.80385679405944 8.72724826098565 8.12735626674700
==================================================
Total energy (eV)
--------------------------------------------------
-741.613829731887
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.855951478954538 1.23746122991090 0.177822924048258
0.141344385497016 -0.823584115800622 -0.790661882323930
0.546486467040190 -0.108346491326104 -0.198159415434136
-0.340926646416478 -0.983698341063320 0.822633260679178
-0.517789430069624 9.311457404754009E-002 1.957893292550283E-002
1.08193876484695 0.691636876981135 -2.09654576073638
-0.714827058488640 -1.05697994307175 -0.708613147139382
-1.13114674366225 -1.17321903741985 0.325234927737055
-1.72414712166202 -1.09112776584820 1.25710725678248
-0.786176965732014 -0.236736150405639 0.123949826067988
-0.446945028113663 1.46769193817001 -0.138531898772241
-0.792005111656276 -0.147805065257050 1.77429927172984
-0.669288461327000 -2.39770662157553 0.873267080626432
-0.657562695145877 1.27409908826358 -1.01273663910618
-7.125134958376016E-002 -0.343153870164962 -0.628530692879552
1.31096670666998 -0.590172241075557 0.870052155610574
1.29534886113220 0.151742420428364 -1.58577162204610
-0.535644081743796 1.01264847817743 0.364002949877682
1.57233716537240 0.676079866152989 -0.269649609959849
1.60044541027684 0.637077499383096 -0.583174508508692
-0.420950402711429 2.11719082784691 -0.382192421144973
-0.424135209579561 -0.584237197334579 2.05166532050067
-1.41855318586743 0.664529134386569 0.751333560663999
0.664406127319432 -0.953361434762565 -1.88211036562599
-0.507328885133819 -1.62370494731178 -1.27834258801825
0.577528217179883 1.53695746215920 -1.66716021601650
1.45714276827042 -0.865118958229778 4.894103174552115E-002
0.568191681441178 -0.239752631519248 0.811152768724471
2.06313758476963 -1.81287369783463 1.05562429529180
0.292913366154460 0.459602008531099 0.123872493344728
-0.864808916773024 -0.749011027592996 -0.840794724031473
-0.226197568089839 0.143371435181018 -0.439039471674391
-1.68676310625377 -1.19118102680335 0.160708596670987
-1.53835897343402 0.169432402245196 -4.884299238742409E-002
3.495406643496251E-002 -0.675921493315249 -1.43206389971789
0.886241421362241 0.360612872652155 0.705594065015779
0.654409357589452 1.19289105154102 -2.135687747676200E-002
1.238022082518951E-002 -0.392065856193483 -0.164167341557389
0.744822895087866 -0.922148131238898 2.20335530197989
1.20525882827307 7.998659448244376E-002 -1.57068815231231
1.03918300798733 1.14053141233472 -0.844302653911002
0.226659821426222 1.09784796885101 -0.720131747359879
0.185534717418387 -0.250084662724448 1.72361776349373
0.177087770960928 -0.446125909282186 1.67803733678485
4.888316452573812E-002 1.29724423565847 2.02832713268602
1.06327885382281 -0.421849411348289 -0.102980003936669
-0.945454367654678 0.816140710786525 -0.572241415606254
7.916334303900434E-002 -0.482435126797720 0.505890043972619
0.660369292344493 0.878647541960925 1.13738729999510
0.732710278582472 -0.181491022407157 1.06786247220652
-0.584452278819472 1.39522328157682 0.235012173686663
-0.360570033729678 -0.530962497901248 -0.155073556888342
1.05635416581986 0.725879595367419 -0.612595743112819
-0.749168622330920 0.179340923350293 -0.414098255195810
0.185249300126803 0.452941798033125 3.708769010454320E-002
-0.380290183670152 0.130390658694408 -0.830932093969606
0.266998740888761 1.30849051744500 -0.451512349967351
0.420712929214560 0.195815024780806 5.927007977012239E-002
-1.21195602097378 0.838515982368740 -0.373871967825532
-0.122503100202224 -1.27086377374481 0.623437080133301
-0.733423621552862 -2.14734525004779 -0.605681834702492
0.236691817323466 0.159751840541064 -0.769388218329586
-0.638979249189910 0.672488597957280 0.871751057958300
1.03479509387056 -0.427051566116454 8.078755563638124E-002
0.798980389633862 1.29671633314405 -0.368840792498864
-1.53555091645865 -0.486304018442376 0.152628254333510
0.222603590179673 2.400350482480246E-002 0.670656207154628
0.498549150490168 0.246726224543219 0.193542154887147
0.649870651276628 -1.26986555587957 0.169444633842585
2.299690158658475E-002 -1.13181382878220 -0.197326165406556
-0.205602561854355 -0.450644081954289 -0.595483042751279
-1.42784638846136 -0.860003181505105 1.13178033811076
0.728449589897361 1.34892503348179 -0.488594331960476
0.724961651410793 -0.300021285151301 -0.166378897384512
1.26322210152768 -1.31802685115054 9.684500612619243E-002
-0.633121719443409 -0.244936571684746 -1.92610426413730
0.526687295059494 1.03917380873961 0.766987329322860
0.659172350590050 -1.25381334364166 1.02009690618807
0.175437821332758 -1.01792680510375 -0.238692789520798
-0.204972569721010 1.74594353620068 -0.889699361764783
-0.284133979450448 -0.246759523910468 -0.158976180535993
1.28709519772376 1.47761228978169 -0.981883864636888
-0.398439872427660 -0.452913175187695 -9.058026139179984E-002
1.05252832000162 0.236354774510185 5.181087256261284E-002
0.198664525496169 0.256430455405862 2.38908764663152
-1.43824019700978 0.589583219615188 -0.324577716934241
-0.594049741003811 0.872591309818082 -1.00981115348863
-0.390930279335590 0.186109758324114 0.273460304870494
-0.393341812429942 -1.63908189077929 -0.572095534120191
0.752585409369483 0.177328677724041 -0.890380126430642
0.375745350148871 7.162637365768729E-002 0.292209757375214
-0.539502031265625 0.129690039531502 -1.36976234365165
-1.08094084730395 -6.474992756016658E-002 6.104892641212027E-002
-1.77019024199379 0.829993251075672 1.72073468151443
-0.220775235139301 0.324702198087169 0.591267159189605
0.351717356718713 0.724075304581697 -4.429941995806295E-003
-1.22509355799863 -1.43525243116481 -0.687505742768818
-3.957451765843103E-002 1.70643924443339 8.746303310103384E-003
-0.916337089002345 9.385535541329383E-002 4.369455032385230E-002
0.435306985341631 -1.19826972507817 -0.141788820650258
0.498667587587708 0.290133217443403 -0.275521247245333
1.17089128232394 0.590302081048648 -2.199852307468128E-002
-0.342034843324163 -1.31841408296446 1.54638072443642
-0.793213821983134 0.280933435710203 -0.194779906440752
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.19208034919815 -8.83433637942105 -27.1656969508718
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.3319560179402 -2.90593791157387 -4.21365351283461
**************************************************
Configuration num. 536
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163658437705160
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95547451909400 0.314368148067790 3.011544981610354E-002
0.826383297963770 8.97949123673022 -2.880043179471525E-002
6.309756785395043E-002 6.838767488284156E-002 10.6768464224842
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.94940706116513 3.95848093032154 10.6179830297887
1.53637116089303 1.68500074933249 1.33968315798499
3.70431600894150 3.76906951872861 2.52514802875470
1.65587091766745 1.56743423466569 4.06661966649624
4.12994907631652 4.00522543022569 5.24294783598944
1.68844411125013 1.67993363104115 6.67222018098264
3.87347923701217 3.79768364711749 7.97931975458970
1.48604346119111 1.83578887276158 9.30418752225745
4.38544418557299 8.67648949239158 10.5236092353001
1.95516255496333 6.02492326171854 1.34234788222376
4.22333714077250 8.04648234157336 2.55650212641809
2.08432885854009 6.06155900000982 4.04433245769295
4.73331264319111 8.73614041719912 5.21380747816193
2.03198732577126 6.10466109614251 6.55435677377076
4.06075469174594 8.16018185010020 7.92945240812029
1.88006946251590 6.15622062095643 9.43028519016321
8.68861906474926 4.35987713660716 3.793339578125627E-002
5.63469024420510 1.66266913493706 1.14782540895975
8.08510032093655 3.94000559675854 2.69097400273530
6.13977604933992 1.82060907943126 3.93019957283947
8.73889264330053 4.30055723990022 5.26953939227988
6.01888795336067 1.81290338478454 6.50699452050429
8.05371208091610 3.91515424412949 7.92314652915094
6.13803918320681 1.84599683697775 9.35035809266329
9.23730729420060 8.85520726164299 7.620071172445902E-003
5.97557692967451 5.77982825192735 1.10498199175619
9.21801791013983 8.83387863654368 2.80887506362152
6.74100158233864 6.59187139641089 3.80605399200776
9.25623394668926 8.84821187717113 5.40557324177564
6.23862566449210 6.17169787247820 6.29610675016658
8.86559473357224 8.56069117114258 8.02074175530801
6.70650797901674 6.49796493777735 9.04401804511290
0.765894599077150 0.762795238407545 5.41030003827820
2.84145268747976 4.54540666218478 1.23879139977014
4.36675746666977 2.73502879802584 1.17941290625434
2.28606325554717 2.49424528781196 10.6464097714999
0.876074957243677 0.835720132039603 2.73494142087520
3.14998726470361 4.68076494789693 3.94338369757650
4.64410898810748 2.98440557664659 3.95703679909813
2.45204839754124 2.42445102456004 2.65417289960520
0.550067877449872 0.809749249932105 7.928827444758009E-002
3.08756788191480 4.62249574965493 6.52457638907267
4.72193264370476 2.98785248608441 6.63487084687999
2.48959683215648 2.35155253554410 5.39875446301049
0.779005513856783 1.30990569899156 7.98622953647700
2.84102468916949 4.71257336899124 9.43731711497416
4.74580020652189 3.03287637267901 9.43130532625114
2.55029222206735 2.66999729074416 8.02708789374592
0.993245830883656 5.21935356536475 5.22701958571650
2.69659125258038 0.174095687134975 1.31049864575642
5.05098824981630 7.43058517406433 1.20106088674851
2.81701328324773 6.88797784026112 10.6423025531022
1.11721895794210 5.39950151721988 2.73356403968302
2.92846582800575 0.211381642263076 3.93798343290817
5.36035785865699 7.78872241057546 3.89150669927925
2.91861892370147 6.94390406795184 2.63860440984033
0.792016000693084 5.33550667649703 0.112113179669641
2.92005843322209 0.378208699076422 6.76300748221804
5.14043236204162 7.68865551007788 6.54174404483085
2.90790143788774 6.77091101627091 5.35804567473482
1.12030460355641 5.37139057879709 7.93201304567435
2.56979709522222 0.256341723983760 9.30495819141304
5.08612841150387 7.70470218786883 9.15492667297271
2.90917250030105 6.96426512758817 7.91089510225531
5.25416415864452 0.860703121518123 5.28242700566820
7.45470466980772 4.68793572184869 1.28655166774024
9.21388214426539 3.35622031966592 1.44263792817501
6.81883011835080 2.46690020226080 0.179882124094342
5.36188117493813 0.944475268888952 2.68990961960200
7.80877083766621 5.10099755860367 3.88858158705160
9.19536027464067 3.28170718859436 4.07913873394874
6.94996312412285 2.72081400529364 2.78565432091443
4.93447290048254 0.838730967792552 10.5222728133899
7.60112888048010 4.90038878439008 6.55886969954896
9.22382336630638 3.46589659591737 6.65490188666324
6.76027357745070 2.67451083895169 5.36300692245093
5.39045383536884 0.996182454180867 7.90131998733521
7.65725090084580 4.96262097011337 9.15272503298950
9.20958656123377 3.48139092448264 9.41813943727152
6.94433965668968 2.74675144188280 8.02577070429655
5.26979926119384 5.31026222482403 5.26930478026667
7.68646349660083 8.69093608517648 0.669150132592265
0.930386481917546 7.66765004553136 1.45507346146721
6.96670833356502 6.74943357415893 10.6219796210161
5.89981875772646 5.96211686965680 2.65621428038943
7.55847762486349 0.601550162307690 4.19195472631731
0.937527610563604 7.61154633851786 4.08993686652148
7.78841055296031 7.58712797077118 2.84825383389504
5.23038385210608 5.05567520516507 10.6622997477236
7.46611730215160 0.579631874826543 6.64502728143843
9.57151283845930 7.46982274223186 6.49416422453999
7.22974577270698 7.14188810576662 5.29152585747271
5.88342331089797 5.82172661320923 7.85007745126387
7.49504350892392 0.675519219330881 9.34218009473732
9.52506596189659 7.65934816601913 9.53122227325818
7.49503669199976 7.62207555258502 8.11259757743786
7.26532471569623 7.99846606316426 0.149119246806471
1.47896854551989 4.43766948583050 8.07127413629538
7.82781253557718 0.922815772314930 2.04546164195895
1.19199266742652 8.63831170893000 7.97265514443275
4.75147894901852 4.65085563912853 2.08759444377823
4.57447588137352 4.99502445828442 8.12855586272040
7.45457748443718 7.90167090300212 1.96308586730703
6.53628613701786 9.04030438829728 7.93773276943619
==================================================
Total energy (eV)
--------------------------------------------------
-741.237115288099
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.998297057727317 0.702617951723531 -0.232788380331075
-0.546805066983185 -0.409816861735348 1.43308544310095
-0.137523608489584 -1.73518747321988 2.33395409774338
1.981938680055308E-002 0.957863624617130 -0.764856719586497
6.722133431557578E-002 0.729108384652855 0.520555928845983
-0.556492965735721 0.843914367195671 1.06498246123034
-1.02880794449321 -0.516008434746445 -0.797292703891148
1.26096894065500 0.626188126190320 1.09465551329939
1.85457219958734 -1.31973454522750 0.963448515870102
-1.61691059049441 1.54224242843059 1.81706825786073
-1.06706248459343 0.459228312302601 0.526238863550644
-2.48788774244648 -5.660608176714596E-002 -1.69150174209198
1.31881984925137 8.467463376751530E-002 1.04524925457185
-1.27927898308992 -0.884078174614132 0.419818167333460
-0.539225483537733 0.147398764719253 -1.19961837822103
0.647516009200218 0.189176311484134 -0.378310209704736
-1.04305143174020 0.149242626984237 1.09365196844763
1.12534899634673 -0.850640757388449 1.60807060863287
1.28515536268220 -2.20823702906629 0.369733813110282
0.141131291818962 0.363226898070914 1.10350246885173
-2.744780226139399E-002 3.00110539509978 1.17919399759812
0.999448068232537 0.236142578967919 0.913105409766551
1.63040380539134 0.334241659634212 -1.34730555112434
0.909554545542327 0.713999929292566 0.597045208892346
-0.804288452452073 -0.952127884938845 1.16268543678477
1.09540628090150 1.15798117304873 -2.08542837352422
2.522308219834676E-002 -0.435774325993273 0.389249748400784
2.51992619320684 2.13200090011366 0.588190528502035
0.721262348513807 -0.552733345725943 0.635213687158973
0.357662543652033 -0.224751254634500 0.795702947462875
-1.29281321529641 -0.813175593113141 -0.602154161988260
0.175414202573723 -0.140629228080373 -0.524633974673139
0.567802764437025 8.833363589676142E-002 0.382630051306699
0.657964809700510 -0.305543287495736 -0.558557285457935
-0.255986065348594 1.21117422025199 0.455736789173489
0.692257637324006 -0.460395363238500 -5.525155821945999E-002
-1.03592774131788 -0.430416538572734 0.569912533660255
0.368442338672389 -0.324343199411624 -6.129558520440805E-002
0.389496644114059 0.221695626595740 -0.141223804576462
0.320205584413147 0.849269549168379 0.584354399382560
0.149184464949822 0.726595926056270 -0.693668379377886
-0.303911293161695 8.352246703867865E-002 5.001287391894019E-002
-0.212726281383709 0.434845609549882 -4.432883326917012E-002
-0.399733814940561 0.156483097791871 -2.26726170337083
-0.858540275599840 -0.327965462624836 -0.863401708946845
1.28638758398292 -1.21347218509288 0.380779941018361
-0.406141284802015 -0.752542160329915 -1.95733053813473
8.439874336071909E-002 -0.243705819729322 0.185802924282004
0.884007699033914 -0.199161805590887 0.424448670153247
1.05862056480751 0.294956653364774 -0.430276058735431
-0.917747416705147 1.53861563830874 -1.34545298610443
-0.614230287506634 -0.456311323263242 0.383642345202469
1.19912044817733 1.18436574510661 -0.992884378216745
-1.63463970805378 1.21219024096178 0.753792611769007
-0.235798053179038 -1.23185467937811 -0.120177467794506
1.60847377119959 -0.497724944609108 0.674328177981149
-6.986961307810365E-002 -0.318926022923895 -0.540586146484630
-0.427247258264064 2.258488957367150E-002 -0.767515495812973
0.176180284767740 -0.547947329943736 -0.468274132564152
0.216366594280573 0.675304947784758 -1.71922289144582
0.633992564038149 -0.653464883495402 1.16397294419941
0.380740017480726 0.187497688371822 -0.318000980930750
0.459498990100027 0.308340430363555 1.50707129242847
-1.34387409613317 -0.792859222328097 0.467088999992823
-1.31933672023366 -0.608291575903921 3.402416731687118E-002
-0.138390793815687 1.60923899565365 -1.37188250938925
0.228787093350940 -0.107696604434172 -0.629528179420925
-2.80791456863224 -2.25042805339668 -1.05354947039899
0.408057106936649 0.275448766823476 -2.44299707900115
-0.775491303390332 -0.192426664701263 0.781808864271984
0.313186113859024 -1.09756528587455 -1.44371072271364
0.220863774501640 1.27467823988963 -0.439900024435134
0.218920183468340 -0.169742690681328 0.129162358244916
-0.399790328976727 0.973825870505649 -1.39749864427598
0.922272523889783 -1.29581930485370 1.05433125982582
0.604959389470397 0.133683721780020 -1.83680899059283
-0.443363212714660 0.234683367773665 1.39572958476803
0.114967644662331 1.92583979954506 2.06934049445897
0.579152636888292 -1.27993519400961 -0.764806119528022
-1.47647202107357 -1.07961439365771 0.134360289840238
0.847443119139310 -8.650930844464461E-002 9.185551676806347E-002
1.04224606036405 2.22414525353482 1.56772225186419
6.915277328941606E-002 -0.214219138887410 -2.04579399816652
-0.334803512409196 -1.19934515535183 0.163151566099491
-0.225611975537627 -1.44007988277378 0.466483681788152
-0.914768853314523 0.858111977646069 -0.173319983448936
0.808563282357692 -0.180000449452590 -0.711333261795671
-0.160993360424736 -0.527369534298807 0.143077322925992
-1.23956664811686 -0.313498209720690 -0.431369173070202
-0.330940449387333 -0.619966029891136 0.838002074006803
-0.383258260702896 2.80542059324172 0.512092338111477
-1.07743886966894 -1.75772973903938 0.808244350181814
0.349933710203578 0.644576666906023 -0.697898841991492
-0.101471768910641 0.471288455433768 -0.915923494178881
0.838786127416874 0.153168155015536 0.695164898645063
-0.595977471249599 -0.298196638054842 0.187942591407593
-1.18599104824374 -1.14710026447808 -0.792971188750895
-0.348873378573927 0.491665948981521 -0.344879260437031
-0.191957138407354 -0.127658922138245 -0.668984561406734
1.73031651737524 9.074260747782014E-003 -0.349816444935179
0.235199619433880 -0.391230529197194 0.957928017527120
-0.145390285829092 -0.561776479804704 0.280013150669215
-0.224926373414841 7.736272072684550E-002 -0.346021221463857
0.165354156277005 -0.925317138392012 -0.122821572697538
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.2576110982890 -22.9667241255227 3.78419331028815
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.6161738486828 24.2585863418084 21.7522621516877
**************************************************
Configuration num. 537
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163658437705160
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99631830718387 0.447020280141891 0.145032996126722
0.830668930324703 9.02117499825071 5.555041713676138E-002
6.300976860377996E-002 6.829251453386452E-002 10.6619897625211
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88682048294128 4.03348482110145 10.7103964033040
1.54359467740939 1.70759854261552 1.40614010677567
3.76393525130302 3.73467446128908 2.81358177058145
1.61280813244325 1.75183917431397 4.13279206348500
4.02459280335079 4.04116733359232 5.45083813996019
1.65397456679957 1.73150085714416 6.77869395833322
3.80521111395861 3.76267307966537 8.11980861203508
1.59721440746412 1.81992002699622 9.41592067876877
4.58397155190944 8.75431567553437 10.6575439518079
1.98691735941163 6.15144134205797 1.45094191486831
4.17199859305304 8.22147455315172 2.71821817827356
1.96370217334263 6.09766974186978 4.06591247774390
4.65228224985265 8.72161056857593 5.35570333558779
1.92313759938363 6.14916189275136 6.65795865080035
4.09444235939897 8.23412762722525 8.05544248155247
2.05287644512758 6.22435421075508 9.50485180805974
8.75858903357707 4.58396414786445 0.242241680216929
5.67010403168523 1.75845792304631 1.38039448856907
8.12903430213052 4.00317424205311 2.85246852360226
6.10744663406020 1.80353098434458 4.11974268971680
8.79660240034434 4.55103440789729 5.50717050628309
6.09464672300346 1.88356927553649 6.64387513413637
8.15318692576142 4.04098955474843 8.13886376182745
6.19435659590241 1.92078446204306 9.48490559984601
9.28139110799805 9.04265030795476 0.343292926512264
6.03537218783779 5.99182296587675 1.07588995769133
9.31824220525597 9.07492902290077 3.10922436232687
6.87264334159617 6.85383251448031 3.94736251038629
9.47324439774691 9.16466131569338 5.72042271653016
6.29783593110859 6.07722146148258 6.44251255107009
8.92464465660111 8.77390858654845 8.28220966895094
6.78617856925469 6.66620261848703 9.02608502788542
0.861515676573614 0.878693025890676 5.44984815525455
3.00308930246138 4.58970725405448 1.40459119609164
4.47262261763818 2.92375007399930 1.33121637370724
2.37409025496390 2.45354318173174 0.128629689021743
0.737592986976355 0.912210598149876 2.87299395148084
3.06517186813269 4.59056628319521 4.14935338822972
4.54719684615174 2.75984822797272 4.19116637316144
2.46650116046755 2.52180528050418 2.77393363401495
0.609334697584353 0.903024699673047 0.140301533951859
3.03693097573427 4.71491447790472 6.72678038161269
4.54169157525818 2.94478267568084 6.69897644913368
2.23837798716808 2.56764416718834 5.44402166431415
0.643376939552450 1.34981893362052 8.08001608299438
2.96478122672302 4.67471186449805 9.44901887991147
4.57359094183545 2.94518460418585 9.48658814116891
2.48104222146599 2.52841176441986 8.10090482781750
0.959422086871038 5.30317800623131 5.40990968970192
2.70891942492918 0.259177101630664 1.42888290954920
4.92112832515654 7.61086442463732 1.28573603791093
2.80231015042807 6.89193479037917 0.104872104923855
1.10897007413896 5.54675412155355 2.76113018118230
2.79039159253585 0.360251630846348 3.99082912981511
5.28041311550280 7.82770908850537 3.93544851573358
3.05712214267644 6.87200613824397 2.77735313799010
0.934555342113887 5.45224810809449 0.208640391740678
2.91774697649874 0.423253617546011 6.86381234611941
5.02209967048326 7.68444463372096 6.60313674593651
2.88161230569890 6.78510854726546 5.43955600078050
1.13814617112267 5.51106871276961 8.04170116549127
2.76606931171128 0.315825117658991 9.37407255338850
5.15295363318592 7.86408960460766 9.25009778625912
2.77615505838966 7.13763974378767 8.10205521074692
5.34814381844240 0.743376477872096 5.42100814654970
7.49967282022772 4.87526518166026 1.28421506909555
9.25386498818578 3.56622943053723 1.60460678938405
6.64696560642731 2.48912736668980 0.272280648324250
5.50863692061886 0.954117647285638 2.75878000245888
7.71253003733017 5.20424835305369 4.05011530995473
0.335071771243447 3.06246109360764 4.02969433943193
6.89658346536671 2.88498787329764 2.87610757105828
5.02908581640569 0.842834577078987 10.7031138291873
7.58966932334411 4.97323668847327 6.71749082330572
9.30525960178445 3.69877468644685 6.87963343993815
6.74580659834060 2.74497219977222 5.41345552607092
5.52888502204123 1.06911488011858 8.13562204851618
7.85008654839574 5.23684172058443 9.25225374980268
9.27329620274567 3.57104710439618 9.61120180209550
6.92622568833739 2.94916911968452 8.20284105561413
5.28645933480409 5.20897734193671 5.55011358174190
7.71799496121459 8.72399525407258 0.886195879877168
1.01069750582188 7.83734628290288 1.55540674565568
6.96335380772220 6.86506174202638 10.6135096816870
6.07283960980308 6.23139825488536 2.65650043020265
7.64797331463078 0.716064446237680 4.37233128095092
1.05563185767568 7.71309395365357 4.19010704917573
7.85686128469075 7.81101546105855 3.17809486328229
5.03271707760270 5.09066524031577 0.128959389607122
7.50303400075268 0.837082695047469 6.79831819970051
9.55554480388856 7.78380588555574 6.67868139958610
7.18793442286248 7.11488175142836 5.48289140336809
5.93142108223230 5.92236232124958 7.98294486384301
7.55222674541135 0.873577980248932 9.47915563439844
9.66775288503579 7.94611417963858 9.85877813718997
7.52781851606893 7.92249888514257 8.25894025764932
7.45426444393719 7.89513789131670 0.420420099913980
1.30526193239076 4.51639241780914 8.06519236647526
7.75135650228130 0.852812597411491 2.06013729870649
1.29268611013000 8.70871717492874 8.04205057793179
5.02217267173013 4.42358612192265 2.81059022598640
4.72307180973508 4.81825783477403 8.28652903082331
7.54277266976721 8.34351710956720 2.35711236848457
6.66409712596902 9.11946001935538 8.18609417719538
==================================================
Total energy (eV)
--------------------------------------------------
-740.926832728463
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.37517341636236 -1.98187933450441 1.67959593563552
0.546372114059587 -0.332770290053067 2.23582251850345
0.829292426952650 -0.848865090884368 -0.875889782661837
0.139745385396829 0.406790714256500 -1.91183447517892
1.28472390548133 -0.522447957250253 -0.227323520064742
-0.314205607750585 0.660240976926891 1.12466750710112
0.585585243931496 -0.403521013956381 -0.980176509157719
-0.767920390836169 -0.645607339241961 -0.244980342798930
0.302104768829920 0.451398999317917 1.74846754522466
0.946643991956818 0.491206040522680 0.795301028821436
-1.86998664459473 -0.742844378315820 -0.905499779530582
1.60058798897171 1.24117241595630 1.10084216402664
1.31427747316293 1.69080620797605 -0.177859754206289
1.28028515105812 0.889587527159498 -1.06842987236957
-1.34830157641573 0.161169993845647 -1.20096141774019
-0.696977727197835 1.20514664154270 0.195738073004424
1.16325654108313 0.128658646144299 -0.849524621344699
-0.577820636686678 1.05668485981599 -1.80188109863733
-0.790410243042913 -0.521915931960875 0.275866054214606
0.100582795159298 1.76651225963643 -1.399168822768109E-002
-0.607587745616323 0.281654192045330 -1.72656970016592
-0.756711355326954 0.116907121345791 0.789674310990699
0.221866030076890 -1.34680105664195 -0.475290085323124
-0.931846335226198 0.750811641234215 0.500868875424640
-0.377431431653392 0.567864678136499 -0.201934785305178
-1.60593720321339 -1.18021199144311 0.834494923370104
0.682427036693343 -0.202157364991790 -0.856980087249351
-1.88196774132550 -2.41729387671401 -2.13471963596125
-1.60368758932969 -0.472527052874359 -1.22859688526920
-1.41698434087943 0.145966855335371 -1.42972216686530
1.37425416800484 1.28355028870526 0.280232501157755
1.04649713936433 1.22455597893545 1.80679628391334
-1.78629535450933 -1.59759346308319 1.42814499874284
-1.50075713398918 1.75541387956381 0.704762449556212
8.844892602071036E-002 -1.20572738198903 1.06408951298556
-1.06712069588318 -0.362404849070509 -1.27806723972832
0.368284463053698 0.880580136282627 -1.03160880001955
-0.620328273539483 1.26811717502246 -0.183588706104791
-0.205825580344756 1.38184142446969 0.129591279203241
-1.28641812474420 -0.810160078251379 -0.263190119980071
-0.538583493244303 -0.313006651086765 -0.400719029925406
-0.708612063924652 -0.178033874070009 0.582675731383589
1.23759146958671 -0.689852708791347 0.894889560696799
2.07866016335195 0.190731669473720 0.441194596202833
1.29277864329749 0.270098634922430 -5.939204274003455E-003
-1.89847637625790 1.17390589223774 0.176342849614863
0.568579958931068 -6.742052604857113E-003 -0.217944695680578
1.81252291651870 2.49188963251454 0.299528414659226
5.293124381404700E-002 7.268622707779238E-002 -1.10631598813231
2.676219788985460E-002 1.10687714581099 -0.476242154807297
1.49834206236777 -0.473330805086765 -1.49112040598666
5.320289967595673E-002 -0.821991573645987 -0.180975612440297
-0.292518482904572 -0.108708385346252 -0.103533491886744
1.54291637799038 -1.35737903760475 1.75675786461153
-0.240600559585324 0.802726659515032 2.50256542154318
5.892286910245008E-002 0.586060270018784 0.340515921611517
-1.44650930102810 -2.32028674284148 -1.02862866550308
-0.762053635321426 0.587471305935984 -1.80442081063553
0.485938801430541 -1.13693092906591 1.09119709344217
-0.945120243175722 -7.714085975575356E-002 -0.742652121317492
-0.275980809031746 -1.23796230762002 1.60512192859169
-2.05574494202523 1.23296016415153 -0.229337820643967
1.81788379255697 -1.71185805016225 0.711560023462991
0.719899948825247 -1.09605895182790 1.702831777901225E-002
-1.54400216632181 -7.706708089070677E-002 0.120828808633603
-0.356451290741860 0.542963026700694 0.482900973914111
0.783647635211236 -0.581672052231462 -0.247403671481344
0.671143355806831 -8.105871561676432E-002 6.159271552955223E-002
-0.341223595267942 -0.672420734059449 0.363483617699275
1.48594256362273 -0.726721440617956 0.612155400983033
-2.00044841857718 0.854871135692478 0.687192381513934
0.293728965307771 -0.412044839528139 0.371177594747610
-0.195003287093888 0.378226986477889 0.229570096579847
0.620858193271812 0.549052047959270 -1.11973991575851
0.581673288210973 -1.15682802512629 0.992611148458613
0.160195594318817 0.162757713322200 0.117171051093599
-1.31393502862748 0.187342066013858 -1.14123140492298
0.273608080441816 1.03805796551502 0.967950262859552
-0.211195039086362 1.30798206231181 0.586991961807035
-0.736817413706795 -0.173160216990472 -0.160779711954296
-0.689602399261329 -0.594551016741459 -0.987720296005427
1.25857692071136 0.862775646133905 1.15822791003952
0.555924786494902 -1.27968506944252 0.228717626641035
-0.284141544225607 -5.490246490966898E-002 0.145959469315321
0.500018797412480 -1.32254789885996 -0.334526912898750
-0.640798417549836 1.20603573680674 0.249100378139158
0.482174015581560 -0.237072051052601 -1.359175709945776E-002
2.11391747870943 1.85597564447590 -1.82661309465073
1.97183147595172 1.49884261199769 0.458308192601067
1.45814449366995 -1.35440781172083 0.652150895612923
0.473427305147865 0.544089260311779 0.579327404936295
-0.586492669177764 -0.440563941292850 1.83309071800745
-0.935785331104211 0.212269119728254 -0.405822915480697
0.922181993213543 -0.789511910593750 -8.567467650158136E-002
0.110831757279992 -0.587585439330963 -1.33273628826021
-0.857350237941563 -1.88486740973573 0.255624996216414
-0.688068214909515 -0.134373214985692 -0.460149687724835
-7.110622637683246E-002 0.791310381577381 -4.747039992603522E-002
0.297377528291150 0.753250589449336 0.357831383424275
-0.374089200607583 -0.809244289729041 -0.337607203241216
-2.897891921232611E-002 0.924534859432778 -2.175340536673102E-002
5.781637492000156E-002 -0.468978112698614 -0.515518785926175
-0.551621274529647 -0.839564976792805 -0.760319821601987
1.662817559006664E-002 -0.193396531902503 -1.280796489239553E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.68590287536721 -9.95238376032874 5.78305174758834
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.8008781165965 -4.07632100269216 -10.7384838170488
**************************************************
Configuration num. 538
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163658437705160
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96823879846662 0.465437053616450 0.111106032040951
0.825596687247202 8.96181273114908 0.129210429118378
6.296109804605622E-002 6.823976343122753E-002 10.6537541349398
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.95813643596233 3.98676167724515 0.139719989497115
1.49502729874094 1.70209677877556 1.53801810276647
3.59636357182731 3.77354978204580 2.84198868855150
1.57741708920002 1.68930686089585 4.17608385074550
3.81507539285306 3.85996921680009 5.45290462891187
1.65206296587978 1.80442638153122 6.86337095364195
3.86229330160591 3.71988662099541 8.02214439769942
1.51116251398938 1.80160524171618 9.48266728714328
4.46567298052470 8.68200942627931 10.7760419446462
1.93513423265778 6.10581655578972 1.47943461583913
4.05777370694213 8.20963865467080 2.83630514265726
2.00786649061998 6.13273765955373 4.14754162652592
4.74941951269454 8.77368206850839 5.46064150513194
1.81153832979937 6.13074640576096 6.65092754497813
3.95909069577142 8.20711776701206 8.08600740327886
2.00689444865778 6.10273432524377 9.55892291567891
8.64247945290712 4.59363860948744 0.216298533815219
5.52755660742711 1.82101943999080 1.33890537746681
8.10105178069125 3.97533635023891 2.99772337367011
6.08368820097130 2.00714726954528 4.14863602420959
8.72680245548868 4.50788341067904 5.48895969710745
6.03459060231417 1.86673961046966 6.74852037210349
8.09921855717778 3.97148414570897 8.16238285080933
6.12816067492407 1.93704154438421 9.47968985656378
9.25207122854322 8.99139478176900 0.307254942499357
6.02846357928142 6.14293601788561 1.29894325107670
9.14370485874307 8.94572428643427 3.06377191363171
6.92802758725285 6.69002086531808 3.89593287957180
9.31191560668972 9.17326060636007 5.63809390329031
6.13066557978844 6.04217159329053 6.46326855339691
8.89204368841478 8.70941234688323 8.31333697552973
6.70885198781698 6.64239015727616 9.14587026491396
0.706876995558407 0.927910294370754 5.56022130439804
2.99554629002275 4.72187314584574 1.43180510499474
4.35908437404482 2.93255351274832 1.37708450844550
2.25018278239082 2.36780156928546 0.168895729595241
0.825862158577418 0.871264704585323 2.88923504054887
2.87287646425310 4.57019539337815 4.24863347986278
4.49322790401691 2.87537947353723 4.15557462410095
2.35167558057015 2.54791158755271 2.81799247551298
0.588826620224623 0.830132620784285 0.127889809666091
2.88754112248626 4.63431216259017 6.78704257428182
4.66741163650169 2.93397347014549 6.83669220873607
2.35785879331577 2.48300861208303 5.49666355427703
0.782041186478428 1.29661207131503 8.12753995770627
3.10681808358865 4.77416572168838 9.58825091739072
4.64569938768396 3.03852291196912 9.48590351055532
2.62024905326616 2.56481687313880 8.19307075298929
0.934538145829859 5.31427513862623 5.40854810744201
2.74564856229779 0.312520387676341 1.41175406871573
4.99674091262467 7.61353921453982 1.41444828831884
2.79968618936986 6.73438602771090 0.163752937781594
1.12367627846041 5.50124427644353 2.80229977046621
2.71494353113423 0.226339404522675 4.19064327806588
5.25435792733494 7.81718244035992 4.04381905813504
3.00333358682157 6.85437460351150 2.94544133898987
0.943734767361652 5.21744721154481 0.194250558967637
2.85583315500532 0.451989354095698 6.79617846294140
4.96120209977963 7.62691043255442 6.66639148242511
2.76868442087865 6.80971003603013 5.50140590720280
1.13054403635983 5.28514976353686 8.21049709732109
2.53329070905397 0.229789725408539 9.33457443059837
5.09938856453129 7.74847549858195 9.37007598297451
2.80949709100580 6.99716847434303 8.08937915308344
5.26472876360177 0.915878355707047 5.45987099817927
7.55380027058414 5.01526121967480 1.40311213531047
9.23369604204557 3.48013321238804 1.68206142136237
6.56071986871385 2.49685483110033 0.368963533754768
5.44491657380154 1.01545713590678 2.79151980868685
7.92272462462623 5.21255132729238 4.13137045832883
9.17896430228808 3.35115145776627 4.32685710773774
6.92652600372581 2.92482186039467 2.83359458008590
4.87928876466504 0.886732244777739 10.7072725042279
7.62191809006238 4.98722416578179 6.76419719740360
9.30105241352891 3.70088295234394 6.85692174885312
6.73151671965723 2.81200828851144 5.47143878731204
5.37437275673192 1.01205769637131 8.19217233790966
7.72878168282133 5.14434865957968 9.44261386131057
9.17749932502525 3.53741350471563 9.65222110575765
6.87335930489843 2.90255910502922 8.16680477021987
5.17296522563242 5.09627562549472 5.56613856301718
7.71268836017377 8.83915569081870 0.880264542113661
0.888935147416946 7.67219798350125 1.56526698194458
6.99979086347048 6.99324131121075 10.7189528368487
5.94256429199334 5.83844494007271 2.92699845049135
7.53624155465189 0.904647433236842 4.29013670455424
0.890117677654440 7.62635994992422 4.28309260493061
7.83991834106279 7.75614259221933 3.00039197603933
5.18133802401631 5.09033718093198 0.313212405728057
7.44145731812039 0.746072946211799 6.82869374805629
9.54992541528683 7.80584591148967 6.71460698198791
7.04752459933588 7.01839567864203 5.48372855995088
5.93220930096929 5.90997910941380 7.98898837396614
7.54173184363472 0.830239448336835 9.38529991041414
9.59996946908920 7.91663831565615 9.85240902506323
7.64664933117448 7.67784230448281 8.28912463365858
7.29212640180055 8.03935935445650 0.416441379509431
1.37673794823815 4.33070009392975 8.26367602506398
7.97155954354572 1.08428750602831 2.06486790854349
1.29242703783679 8.46614300438605 8.06809020989263
4.82432823059988 4.62453543802742 2.78475213512089
4.63229772993335 4.90358740886135 7.98284852033440
7.76733164027945 8.28832270358391 1.81392365327771
6.61408838785415 9.05524636779562 8.42464355653451
==================================================
Total energy (eV)
--------------------------------------------------
-741.080759690278
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.569097260106011 1.63189135986516 -0.478465040510069
-0.445202609263187 0.506059554750019 -1.20268538307197
2.05628413608076 1.73089113275342 -0.727893702667133
-0.130005050681926 -0.275171726342426 0.531923910730253
1.75086844647128 1.77957843689036 1.07428098163439
-9.292438327887578E-002 -8.849149650387803E-002 -3.738285442588540E-002
-0.714152796823176 2.97605114553284 3.22758714356526
0.997284358638847 -0.325591605103934 0.568318806604680
5.701375360578803E-002 0.328881862491831 -1.39860461240255
5.548721256975352E-002 -0.710325522848568 0.976478134365220
0.591673096135769 -1.34716875425839 1.53076182874322
-0.980787480524597 -0.550541981046520 0.368691610341900
0.522828385619133 -0.365551696172163 -5.322703322932157E-002
1.27892132853467 -0.414248414371035 1.36550602724959
0.209228985491553 -0.744154489837748 9.085587299127186E-002
0.245678310785331 0.472603840990757 -0.472397625987804
0.755639812081417 -0.404752694936197 1.09868746596238
-1.05735730184552 -2.56385953879268 2.26628136156594
2.07243611030742 4.349120693817222E-002 -3.44000028488390
-0.169991197462185 -0.278048323977164 -1.79735718918665
0.785577981999805 1.87541348083821 1.49370471277802
1.11675241452442 0.741350915683679 -1.51076829294825
1.19865581916236 1.73255471781041 -0.537943217588301
-0.637720552915646 0.852660133109865 1.52950032290888
1.69498548393673 1.36615276899074 -0.413080845209394
-0.667304850877403 -3.00853553137575 -1.05524072342028
0.519943927272135 5.157874999413848E-002 1.46221813163331
-0.610033347611371 1.59140522661739 0.311227095945497
-0.227308243319754 -1.27450462420149 1.93340302226401
-0.714877586158731 -0.456188884094682 -3.01387556236635
1.85247258613108 -4.653814675205378E-002 -1.25904842894707
0.247041582736591 9.616841382366113E-002 0.535191613651111
0.199128553395474 -0.601230312938086 -0.133596123130627
-0.635254854915245 -1.17964445891025 0.803544514345819
-0.579480354849578 -0.725962906794863 1.15490094094995
0.463949625552393 0.640166111540800 -0.534572651177758
-0.429883252034183 -0.765730580593989 -0.326751867090999
0.636816503624504 0.226516683968394 -1.32268191525010
0.109916945752477 -1.024769992482461E-002 0.932406364107422
0.353538302455193 -0.621834674007597 0.645018872060002
-1.22423659250148 -0.493854938752573 0.654014675555332
0.375836585218178 -1.37040764705337 -1.23911650534779
-0.207564767085998 -1.43948891721271 -2.23058731156388
1.38208737962438 0.595800425651508 -0.674384683275348
-1.51518675539676 0.309944175198749 -0.400211792745808
-0.890010287926858 -0.791262291300510 -1.26202493073900
1.39233462999709 -0.409260376618600 0.270975306792934
-1.27827353370184 0.470792704953802 -0.104222392478040
-1.36725985145876 -1.23845825418284 -0.320115774675183
-0.683576614906068 -0.174796765989860 1.20183205164344
0.630919600536074 -1.17846397920964 0.345558963024952
-0.184564880784779 1.93280219422099 0.375802627073313
-0.166161796463470 0.408392325856339 0.653684768340713
9.321076896463375E-002 1.40331798177736 -0.810973322492345
0.137799478096997 0.624430889123750 9.025976662231573E-003
0.910194113697913 1.90877246162583 -1.65885118058438
-0.723352555738044 0.568419380065085 -0.391851075317707
8.750798942843593E-002 0.235550233467859 -0.328392181971074
0.545634143349900 -0.161542348397169 0.753879350468106
0.389810768711886 -0.264775726283923 -0.733502819502912
-0.476034967627722 1.56769407249845 -1.074115049229957E-002
1.45198359775713 -2.422772188333547E-002 1.49214336909664
0.196887121771220 1.338685816862133E-002 -0.290513332156017
-0.946422828910769 -1.28326154440246 0.739097380861650
-1.07700561017461 -0.954744618542833 3.908789161811569E-002
0.109448116612946 3.472561188429520E-002 0.980474819319255
-1.01185271067539 0.538348573635853 -0.323813454586869
1.98794477965079 4.481090662164583E-002 -3.23194313503666
0.158724465061288 1.15125388816592 -0.932557155339809
-0.837566130798635 -0.140059043918212 -0.527899176612801
-0.506980534701106 0.886241277606659 -0.873015213532991
-1.96341649045123 -0.731873217993343 1.88169898764946
0.615189416110999 0.307460786916759 -2.148589966171571E-002
-0.688851498330313 0.401643519716374 -0.818636715189813
1.20912639203734 -2.45856605108261 2.22995944077734
-0.328094857268346 -0.389043222998485 1.09385131432586
0.296202391219163 -0.197713882991367 -0.556112330819348
-0.564965690518119 0.425632978162359 -0.786523200021462
-9.064962410108572E-002 -6.648343247157289E-002 -0.859424320341150
-0.828482363801277 -0.929880621391512 0.385169224488833
-0.657664378015375 -0.437340538223034 -0.336806438346051
2.866749935426165E-002 1.08255251417555 2.14756386629597
1.33736701879073 -0.577929304576962 -1.027540124570176E-002
-0.983923339979898 -1.04302968332306 0.899983398640644
0.995488067938020 1.52541685958628 -1.41859708093071
0.396944137687312 -1.32351508359153 -0.384051534498310
-0.139258528346153 1.42922756608485 -1.67198172757569
-0.635159126950442 -0.616372028397593 0.179460038382515
1.54761984827520 1.64397441832672 0.345206001840256
-0.338772290013111 0.374385670199098 -0.406922624164418
-0.550531033892000 0.170829753001918 -7.986416439315466E-002
0.165466071321539 2.667907461671859E-002 0.131032939176693
-0.139376655062686 0.380323638516404 2.87745642202684
-1.08973878972247 1.53596625706821 1.16823008586891
1.15020466819029 -2.46462857336233 -0.515385865315862
-2.21905968341938 -0.734436377183612 0.670020841696182
-0.869869857699555 -0.673841956478021 -1.38684062900986
0.354996197696158 0.357643608885754 -0.332628560109665
-0.727208071639040 3.086927122574996E-004 -0.462387635347085
0.278616146517665 0.599200724826237 0.114965093525993
-1.73308306699684 -1.17264198150525 0.350550116084130
-0.253696578067986 -0.912677913731738 0.551672541207559
-1.10771020432482 -2.647089200578499E-002 0.210661581375732
-0.332089913574280 -0.158552058634317 -0.539692252557209
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.4181989607610 17.1012144569327 27.4216329387497
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.3980138192298 -4.71794763051131 -3.99037123159365
**************************************************
Configuration num. 539
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.163658437705160
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.09285980714222 0.401971354876703 7.215450186801302E-002
0.824921273431824 8.95893995595511 5.196049596862971E-002
6.301048147238784E-002 6.829328716945311E-002 10.6621103882257
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85880979440457 3.97215255521522 10.6241087074799
1.67581907154177 1.70696583294165 1.38405750015530
3.64782633423661 3.85275153333561 2.71052490256842
1.59768332643476 1.79871075347655 4.06267279744419
4.06995131932100 4.06576020803238 5.26840561256295
1.60682898584504 1.92831567480048 6.67555140672382
3.82415298545273 3.85918799750092 7.93988716026984
1.54671124299032 1.94337873953906 9.30751851566118
4.59084529838296 8.67439260913089 10.6322802132310
1.93349106997370 6.30490974875257 1.27449472418433
4.12071332456802 8.21244385154424 2.76192700413911
2.04701523606958 6.20824723606269 3.93194724152289
4.71006764647919 8.77426073816934 5.34975766525414
1.77079067567386 6.20655251203076 6.43798616403739
3.94683186413130 8.15635084331803 7.99131539848545
1.91123285070736 6.26218433895996 9.35281016977685
8.85728577119101 4.64974644815472 0.120540542788864
5.71404034443906 1.76341181629928 1.21635143657846
8.25978654525845 3.94984488292463 2.63947203686384
6.20271317979614 1.99324180149114 3.95370850527276
8.74504415797151 4.64929647886491 5.25975838639687
6.05869605587982 1.84132662279026 6.57574902166695
8.17504620833460 4.15283357736107 7.95056473838866
6.18501051772337 2.09872790446780 9.37254271734284
9.40669085119040 9.12388382717188 10.6446842533716
5.93362335685112 5.98979822738023 1.06934784235905
9.28267044222816 9.05923665764036 2.83680667388070
6.87986196400332 6.83792079455231 3.74456145295105
9.36669401411580 9.09187371592812 5.48605072486121
6.14886603493593 6.13774985232385 6.33579582529575
9.04831079893674 8.74874335820613 8.12584656914550
6.72262986517309 6.71228638574719 9.02819828579723
0.759369822033899 0.903207202432180 5.45089858161152
2.85440344223790 4.68931818242894 1.31832211696260
4.44968915134946 2.98524369216278 1.23377180877513
2.45554007353861 2.58277491787459 10.6065611642551
0.811574001308044 0.910295365277468 2.71487540765817
3.02483687036239 4.67773407984740 4.01835632186998
4.61740133591985 2.85218621066783 4.10622867574933
2.42660636594169 2.53285710872001 2.68829242724851
0.573097412933704 0.966250718909886 1.841425039223705E-002
2.99959481066072 4.77205644918710 6.58114976212483
4.59432975327519 2.93348484619181 6.61066121004449
2.36571328984271 2.56665762334031 5.33198866837243
0.637815835946592 1.53025798624696 7.97243250836676
2.89657067893962 4.75423900052796 9.38554052401931
4.64620680126547 3.03346924721660 9.29805618883403
2.48352553550038 2.73000818074742 8.04409929781900
0.918076443688124 5.32037149018320 5.23297261653309
2.81338996653476 0.294902525372018 1.34216457955822
4.97432068501808 7.55146482243997 1.22895184386414
2.79020531753784 7.03006988290663 10.5547330921196
1.12915340073922 5.66231595239222 2.62183049517006
2.90580235753641 0.341893199088855 4.05346113638513
5.23270299782724 7.77364673705207 3.97947948687057
3.02047230242389 6.89827618838840 2.70510165124745
0.822088463534660 5.49436004366188 3.858816740803992E-002
2.79911355523950 0.399846826095692 6.71551181100816
4.93451206677777 7.52762459259355 6.59043375475380
2.75081112955745 6.88895737751083 5.27362227395398
1.05712443621565 5.42950710522542 7.91200324757562
2.66112430304330 0.338439270397361 9.34943527135922
5.12171829309393 7.76922828742576 9.25794128296524
2.83957386022593 6.93760457732516 7.97031257199581
5.21605869292590 0.693758519362497 5.48080291366501
7.67854459254189 4.93048144008280 1.28253051945799
0.333192207332306 3.06325402143465 1.45259802621206
6.76140097667953 2.45589166955300 0.219658428693545
5.47726551229507 1.07150993195167 2.64985456306562
7.88351767608302 5.24137607361836 3.81109912383468
9.34653805897621 3.46514268268285 4.05509306019967
6.96661875240431 2.93819064045993 2.72128674683837
4.89779966178289 0.768997891323519 9.947758054279085E-002
7.66056686582243 5.01116365895937 6.49916930957606
9.43245575023814 3.76657511309528 6.76212317131394
6.76804423773701 2.68068071901902 5.36503476237164
5.47441459722329 1.01712730161619 8.04408774607901
7.89857266685817 5.33830971214412 9.21635368926307
9.38822978896481 3.66344532457193 9.54297075329696
6.94966052935380 3.03106203521708 8.00621924262113
5.32311617995573 5.17086721461206 5.36933259850297
7.79851892487722 8.94430466184812 0.740941981254689
0.847593677833457 7.73928124050475 1.28742361104585
6.96756354101101 6.92469373753450 10.6647249726533
6.08075486477997 6.02791197639297 2.57056323363732
7.56120809413907 0.841981880324948 4.17371221473263
0.940677116429708 7.78528726478730 4.07651820684160
7.85547130302429 7.86020688998423 2.85323931464777
5.18614713396445 5.08300108387369 10.7003180603071
7.49239626488990 0.722656555009546 6.78524338346713
9.64760868039674 7.78118285235918 6.49964115643837
7.13590667794652 7.08066058034521 5.31061967783206
5.97512932053740 5.95576572051177 7.87693471908587
7.67747415188420 0.802000951081227 9.29495144866168
9.65044255818856 7.85884738499974 9.55052218135141
7.55110912174883 7.79444131243420 8.06841879442838
7.26138450785488 8.05211223940795 0.428133319516930
1.25270375211002 4.46483562425744 7.91043614057964
7.94491180897020 1.16049117442288 1.99964734161029
1.37982530544355 8.56771770467422 7.99737041474742
4.83820724323291 4.56998197317374 2.69294032181101
4.50492617230969 5.03256077804442 8.22602062971023
7.48876873904451 8.09958176318643 1.93712381467251
6.80631140508824 9.04168754131794 8.11226803538026
==================================================
Total energy (eV)
--------------------------------------------------
-741.144039181130
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.731952839076683 1.14775444981196 0.354191819680038
-1.71340899692923 1.435096026648222E-002 -1.19870523253408
0.698931014772849 -1.50654946058635 -2.65794387016909
-1.13880298971781 -1.04762011161097 -0.586186098798290
-0.114531294809162 -0.683526318356058 1.87393202671231
-0.756648706197550 -0.578601191888874 1.53411967327193
-1.02158899627336 7.707545626293810E-002 -0.401840302301968
-0.640188826983001 -0.578135822789973 0.160854750413684
-1.25774403702811 0.956983716020855 -0.254184276736626
-0.511318116206862 -1.41582519332181 0.897750623672107
9.096438723152411E-002 -0.373441938504445 -1.49073364297562
-1.89611010427865 -0.776979866801171 -0.290559150061665
-0.293193657941439 -1.25071662485297 2.33886497054844
2.23126103964650 -1.68326008224150 1.42649555792810
0.788794565416920 1.42117117972424 -0.311638121625217
0.585258863412094 -1.38360534184375 -0.463747129347665
-0.120642488538927 -0.944291732794536 -0.446614913321319
-2.17382567588046 -0.372659233753899 0.798521705182468
-0.129098012358539 0.787637086959978 0.673862596707702
-0.859913948776993 0.182441486120630 -1.00579470331660
1.58182103697381 -0.843531045425032 -0.511383066679612
-1.09740424472841 -0.562133604276963 0.445054284395189
1.06114083156196 -0.125945124723171 0.392525486944629
-0.191894414911074 -0.671425835884796 -1.46286408238097
-0.432718187510618 -0.106163100117573 2.02918318601646
-0.659269128659502 -0.526324777261677 -4.39622614455426
0.805310680469784 -0.684725907457228 0.310346163294899
-0.495916461466063 -1.09841181366070 -0.797634508472997
0.220397488469950 1.43822051418795 -8.102064270889582E-002
0.458575486298410 1.19185649921717 -1.62667706996049
-0.253125814936866 -0.918844204195628 -1.25211526922331
1.32775125293400 0.668305073830317 0.907900129407569
-1.07314812561364 0.170178761557858 -0.771936709496561
1.00455389365626 -5.668646453489295E-003 -0.551185126400750
0.660893165188583 -1.71611945611286 0.953459963978212
-0.383976361295689 -0.794972824814750 1.53228049754505
0.862966165654135 0.112189746877718 0.918164971183312
-0.332619968640862 0.547567653847058 0.995788380973188
-0.547556420011614 1.42567177861277 -0.382819150500206
0.887978257921801 0.300595998603374 0.742892788602707
0.320140110813997 -0.208399279989113 -5.991143133753154E-002
0.574990189093045 -1.00741883430239 -1.04385951721537
0.326862343527341 0.960326704531337 0.757098692649947
0.391400648355354 6.180203116132756E-002 -0.105792314568871
0.359367344139531 -1.41850544988293 0.620520258954114
-0.387050550072292 -0.184222799581954 0.931610966366283
1.11064311959530 -0.626108921421605 1.02989854528204
1.01157274098630 0.191226416112874 -0.923985261039630
8.616130941257413E-002 0.686462072478033 -0.870737998460106
-1.17584800706889 0.912548080631985 1.01758649517343
0.100294270779922 -0.970244460846171 0.703798768363336
0.188699249846020 -0.443880795698406 1.31604337055890
-0.478683939497100 0.120895464521174 0.753618394508425
-2.12566952105146 1.38713304953635 -1.17202470644199
1.41279881261410 -1.05019325112008 -0.843381779913881
1.34242199039930 2.37097227928912 -0.751970768976007
0.715285090349880 -0.370273812673778 0.353800535282121
0.348078034915984 0.125236023044058 0.160780042941952
0.240606415618722 0.854224814187559 -0.904283697539801
0.376932596439406 -0.254433041254014 0.215664232086275
-0.177983716994792 1.38243596410165 0.451134436627784
9.029565730804463E-002 -3.129139738265707E-002 -0.982218758694812
0.605050098699288 -0.695742343290437 -0.781021917989042
-1.31364639394199 6.312908448488495E-002 0.209032573935683
1.67693680020903 2.00234694898568 -6.585430647723542E-002
0.315173669145478 -0.409816608291860 -1.03217105219419
5.690061873493686E-002 0.628799711158971 -1.56683337304861
0.144362840336724 0.940489977901224 -2.58141659540507
0.189008891611984 -0.261594002753698 1.21967416832712
0.644044781460264 -0.598873851696218 1.45226594615653
-1.23430887541364 0.385846741442966 0.558831224747615
-0.252651917952585 -1.457714873110315E-002 0.925932106612326
0.409700717073987 1.24062087644376 -1.62169008925664
-1.18154025091597 0.896040102677481 0.108253850689896
-0.596499878936566 -0.337779248432800 -1.02933188016946
0.231280596935074 0.732369687729850 0.132313738408617
0.631810338515421 1.15466994937536 0.843792193146983
-0.311173449097985 -0.843094207118189 -0.340812775648489
-0.988832592780656 0.458162988747506 -0.537089778811871
-0.654456716301022 -1.04921323892137 1.34094381822451
-0.706702367699247 -0.475647226090513 -0.805805338585895
-0.440262315994009 -1.30023632853135 0.130455649259996
0.699229951581085 0.740014008935032 1.37022991193269
-0.192817369725446 -2.221148268774875E-002 -0.218813115489475
0.303820078117315 0.613738258152225 4.19622546238698
0.948719976099244 -0.946837512394106 0.574810224058875
-0.894131654362204 0.421082757350364 -1.31878150635365
-0.312533391986799 -0.937269526527647 0.428295185515713
0.623559595515428 1.20424670092252 0.651027815501356
1.27814063920979 0.353694823447927 -2.26116344459002
-0.801383305677826 0.521215861610856 0.786853139477876
-0.231911763090071 -0.278329745886347 1.11952214925455
-9.215115111042350E-002 -1.47416409628164 1.11773691034891
-1.19274623686783 2.69821391646008 -0.368236846782453
0.541441769677305 -1.06390884805869 -1.561575353576551E-002
0.284999198351064 0.245740672985286 1.26528991693486
0.857852285363125 1.17124795885452 -0.759253919954343
0.475837415986615 3.665696552824179E-002 -7.810258786173452E-002
-0.263088052600497 0.190091436172006 -0.591296615912259
-0.249869889016744 0.503041697558779 -0.672282357211396
0.724987425284704 0.792020375262754 -6.550262388427561E-002
1.13910112459058 -3.679070006176689E-002 -0.634426257614490
0.556401613081425 0.599083300668454 8.529735598280386E-002
-0.499137982486810 -0.142630575718642 -0.113071428032082
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-52.4847739244455 -25.9410725441396 9.39574321878949
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.09396799583407 -13.9883911461507 -3.01634263513144
**************************************************
Configuration num. 540
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.159114886698740
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.06787125281359 0.409292278525841 5.225730936581739E-002
0.824643112845639 8.95582826330413 5.351342172106974E-002
6.305428623142977E-002 6.834076452431194E-002 10.6695226657631
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81123884000134 3.99775386417153 10.6247520245402
1.49786610686399 1.75506043433382 1.35276570406083
3.75515140956031 3.84124977468502 2.56708512000767
1.51121333797468 1.67133591134647 4.01512596634654
4.07941522033287 3.95684166830382 5.25734851015607
1.55925756901174 1.89879844231519 6.71418330664016
3.76581016847393 3.94760511430409 7.95970220316400
1.56007740303399 1.93408071863238 9.36744733673518
4.43573492717537 8.77067777555065 10.6844557218102
1.93156447926926 6.21538039678560 1.30764762560432
4.17576633269364 8.20619249530995 2.69467888464342
1.94716720484092 6.14998052156449 3.98754906357815
4.61318290150930 8.78527637590158 5.42126961296823
1.87295491761993 6.19493884837553 6.49771579195212
3.93851675075094 8.23950753880607 7.92602669066633
1.90696014877305 6.26627076342157 9.37497003379590
8.78693062039339 4.60820899464086 0.134473584030665
5.58106716367818 1.72088392976555 1.21611371553294
8.12914657362156 3.96300117115877 2.67521402592806
6.11622113850073 1.98917529301320 3.94150087392412
8.77866827759806 4.61444495383290 5.24982195208084
5.98775455742173 1.91886480339686 6.54552729309922
8.12966020401435 4.14581838599040 7.97314758091209
6.15386698951762 2.07373198292595 9.33529315667485
9.37780917414481 9.16039846221432 10.6916128042645
5.92921018366522 6.00536202817754 0.984687850025306
9.27843039155583 9.02613692878808 2.80148369905088
6.87095213377218 6.79136229582798 3.77030869862751
9.35719971420341 9.10566167633855 5.37137255842212
6.13261912744584 6.11704571630521 6.28719886711075
9.01648488764319 8.76324398140258 8.01213408369496
6.73284812028954 6.73599678072346 8.97225590613988
0.637218788016472 0.830141153791770 5.31989315897908
2.91577076583032 4.69112990333733 1.28854039889595
4.42691585485449 2.86453622810798 1.33648331634288
2.36585424999801 2.51180629368129 10.6849198655441
0.774966188281934 0.857179931590994 2.73290221021751
3.05943931632533 4.73558261366597 4.08024081404507
4.66953276149938 2.94608671452736 4.02178561227389
2.42148370169222 2.55763630146470 2.69870494089141
0.534330034179169 0.939102181733680 1.198335884098338E-002
3.05643559673784 4.79512715294597 6.57695811730294
4.53121048643270 2.96890851744055 6.60259847333712
2.20706432913513 2.50426630980905 5.35819133594234
0.703430657174464 1.42669896300649 8.00154299926726
2.75270005758010 4.70049204459037 9.40456434731348
4.72125148883435 3.07573017431895 9.49706481778280
2.48193624642971 2.72487406301967 7.97769880658268
0.812330876777722 5.39242459736346 5.15049599473925
2.69282438116745 0.383403516956117 1.32512415909857
4.90191236676717 7.60662979573768 1.26826156526831
2.81080797782184 7.04626562897236 10.6336242323500
1.14345619861297 5.58997463268485 2.61067362404850
2.85017477207445 0.483887037011663 3.99524435563559
5.18390579541319 7.74322209917173 4.02413617271900
3.01360691453517 7.06715260843457 2.64688766448736
0.796674061047787 5.47095654669475 0.113709616158449
2.86748476468563 0.551889253786077 6.77978985201836
4.93512374181838 7.62671257741041 6.61297641656136
2.80566977215224 6.86761598765805 5.32845826849074
1.03299261712733 5.39973326605823 7.90046206477542
2.65288155507290 0.369893503634205 9.26650081545318
5.01213165746512 7.73912066496001 9.26675617706254
2.76684291244170 6.94505961345349 7.99995102605822
5.23671193427741 0.728503295630326 5.47723037613209
7.61802149113812 4.80209318401956 1.22436201264649
9.26385880202857 3.41843344158038 1.36521929672145
6.69843145037631 2.37105255321027 0.177843706993008
5.40758580049116 1.00490820935232 2.74270286892787
7.88550322253190 5.26893922197930 3.85899507010744
9.13497073756420 3.38891775305136 4.02829160790132
6.88700395948976 2.91617741806613 2.75169528121376
4.89625591184807 0.871820981149360 10.6498839018281
7.58837763137959 5.04973718556602 6.44798864567847
9.32349875364397 3.64823162904025 6.66156661411812
6.82591420913099 2.69749815830442 5.34202758562891
5.43271199255810 1.14349068670819 8.06224338587889
7.82654522909988 5.28140925853744 9.12565828916915
9.33987990068373 3.72503944525197 9.39287765940492
6.91298098826144 2.94389083618285 8.05987390582689
5.34756126686548 5.13204241116189 5.32086775757595
7.73075129777978 8.78486287060407 0.730488895291921
0.796127898892185 7.76594737123306 1.30674513772317
6.85648703442596 6.91928303561030 10.5911175504902
6.12395947711308 6.10461145236185 2.54117951978781
7.60430716364170 0.751307801283786 4.16365152099343
0.911728735413510 7.68997036010852 3.93977756901034
7.82569398121114 7.76385897008673 2.92622061218099
5.10808489352593 5.15605088254496 10.6501948775175
7.52189055674360 0.766382189909043 6.63083850013800
9.53473144963679 7.72588063559996 6.53287363181484
7.14816784108655 7.11820366978058 5.31828045500421
6.04586270153614 5.89530028821028 7.86681319947567
7.65100785923086 0.962492981196942 9.21303262735339
9.71421047057234 7.89934981478810 9.46714156926715
7.56286170920223 7.85307741047426 8.18996566916601
7.25757755286405 7.99285816922708 0.434537676904572
1.23304094911835 4.42670582320039 7.85983628095086
7.93721620455893 1.06731792013309 1.84736713661256
1.38534078847796 8.65734477068574 7.74065511341986
4.81025712581785 4.80519498812534 2.59699788089146
4.85883630979668 4.78397440950301 8.26548395589220
7.57164226853965 7.94352671744942 1.98310422111239
6.64136692796408 9.19877667524081 8.26076146989445
==================================================
Total energy (eV)
--------------------------------------------------
-740.784101170862
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.12967933683292 0.442549136082323 0.296958427300290
0.167225485836147 -0.614287603413540 1.44290244865369
-1.12925236160037 -0.173317052920643 2.74235244033052
0.791745681754100 1.25131694709255 0.909186368850331
-0.507875078989197 2.46627109642095 0.579949416685963
-0.808776726815091 -0.114599175191768 0.493881344556625
-0.962281230515712 -0.886856955299225 -0.311710903489033
-1.57538186322868 -1.20119422141209 -3.24629310755867
0.189984910023516 -1.22575166939764 -1.74283949373313
0.261704555820456 1.47059933854902 0.443510158785652
-0.622205495005078 1.02654368402272 0.746394229245836
0.561367143933190 0.856594345535520 -1.24381493518965
1.31963993220283 0.872542490010300 -1.86990277516560
-0.676698461013074 -0.331306117143630 1.58733832035660
0.201807315548879 -0.989199636515892 3.00531561819730
-6.434853566045230E-002 0.146371510650981 0.187677079729041
1.40922937496323 -0.878944221019547 -3.09174920764037
0.980871243200346 -1.96418510993340 0.340077060784305
0.518662291508266 0.127385738997471 0.366416666249944
1.12516321561802 -0.622245070641726 0.809470862434477
-1.29203837399899 -1.22744176047705 0.155141156270725
1.27336529416332 -1.28083707308317 0.135510302662931
0.361141555580178 -1.31282401864407 -1.70544370885226
0.757804278356798 -0.192768866976041 0.826012486945447
-2.82237585691891 -1.64885255909122 -0.987990667525195
-1.47947580639153 -0.609835216234990 -0.295321793673351
-0.356191024512988 -0.244531883021274 -0.427826725093103
-0.664605909277000 -0.751524343352380 0.692670250575374
-0.990551563052115 -2.75549934797449 3.16111815344715
1.70477707696347 0.993198914693157 -0.635337854428925
0.519694862166923 0.341083921436913 -0.694859275057295
0.498786824403797 0.574926174097586 1.57167669001156
2.48032757869869 1.57424718287405 0.969617982032407
7.997214083549850E-002 -0.471754175687266 -0.755884702789605
-1.01429089225038 1.57135480353490 -0.845651854044259
1.04382397246307 1.42706762136284 0.134041989865219
-2.388496057768742E-002 0.805154487163710 -0.846229922657727
0.284204511038508 -1.10525940719876 -1.24971068765453
-1.28057071603546 0.690646434629354 6.418488276809121E-002
-1.33440598975038 -2.258758111608573E-002 -0.269495753023114
1.04910826044645 0.945194954528594 -0.128834521296658
-8.349176444205951E-002 -0.712750601206736 0.127200793168880
1.09693779811068 -5.866891585341276E-002 0.259642724388613
1.43450123873450 0.900674074868079 -1.92804904920237
-5.651746712023439E-002 0.285534999346241 1.50769362956401
1.89567768733861 -0.246281000771997 0.128580386748883
-1.42895281811191 -0.518293157911894 -1.07822873277911
1.24995320894738 1.16294367641947 1.14546502874077
2.59003519104550 0.553210755615010 0.747736816568222
2.003816429026243E-002 9.564697621168983E-002 0.456123585591174
1.26255853848788 -0.302425261636340 -0.978250769360736
-0.963625910722051 -1.61517700236792 0.125019736571785
-0.193773192330435 -0.167573154487462 0.849113063999527
0.545787635020683 -1.54651904006709 0.737988518487080
3.853054941710009E-002 0.289909011427178 -0.546365469394527
-1.80017790168868 -1.77384923314897 0.698919256431167
0.251680657312884 -0.465552046260626 -0.519658030988888
-0.383894958950931 -0.894168746907552 -1.47212742061250
6.550448656212465E-002 -0.620023857264569 -3.411993318202794E-002
-0.948184240927968 0.416316825917136 -1.01182104434173
0.225257145279723 0.474148995901679 -6.358213415594827E-002
-0.769259706069612 0.980809454883358 0.471418172874554
0.666707427676594 3.477521617539582E-002 -1.20677687270307
0.646739700160247 0.796398443752726 -0.805662016528741
-0.520550458624338 1.42171127587920 -0.524841808831035
-2.32025828060388 1.76487492370404 8.832748003201275E-002
1.00068372645116 -9.552876644903285E-002 0.992327051517698
-0.362880020140116 0.590280956094345 0.309764269471388
0.340568112795246 0.107558094328891 -1.76165631808349
-0.336170511958173 -0.930230826202038 -0.330686356688658
0.624355017941621 0.340746097435106 -5.938580933767505E-002
-0.218510689160232 -1.714285911828109E-002 -7.033568557578915E-002
0.198417768393080 0.381553807582486 2.546876388552781E-002
1.36848854543510 -0.989815682652951 0.555252915416678
-0.741465891673489 0.627308380494183 0.308125160743166
-1.65014371190593 0.159672040670608 -0.296452290103093
-0.793338919106396 0.500066275276238 -0.176026706315589
-0.291412868284459 1.23854977657577 2.30653604805122
-0.117663172981053 -0.661496444302632 1.21954566274180
0.224703901540280 1.63320781301043 -0.780502764276457
-1.44431455117353 -0.508009087366379 -0.459988088298664
1.08437828048546 2.09030135888673 0.356124101089063
1.71527143936915 -0.809017870174465 1.10893277942214
0.730088337073006 -0.849584754671053 -6.782827604758844E-002
-0.387810647902571 -0.508673287856225 0.119554066550916
-2.00499029810545 1.31476671920558 -2.54374858187247
0.833917881258006 -0.521263912808210 1.85821614498413
1.30558487330210 1.04236310563734 -0.876622091430644
7.945034512528286E-002 0.171889138703743 1.20482509782510
-0.253227941544998 -0.170535999268260 0.333542645013064
0.585802009620015 0.264524452999660 -1.34279585286999
-1.25709088477856 -0.526983033368227 1.51437219799710
-2.00010375058326 -0.161893927142955 -1.27222042081157
0.350680072431069 -1.03643513712834 0.937516116264247
-0.164316126173804 0.458857081515664 1.06285244780937
-0.177256399472712 0.640823731401168 -2.766186711032478E-002
-0.452109392020584 -0.509006963497634 -1.58277254404328
0.283605348395840 0.458210085906826 0.255691721602325
-0.513067180291895 0.511728832008638 2.549760648677266E-002
-0.939968782072648 -0.364845649410354 0.200932797500676
4.560733852634895E-002 -0.303557852122309 -5.233218433061642E-002
-0.540220290940563 0.158635998345134 -0.438796960568661
-6.594369801925705E-002 0.459911387917063 -0.514190370115277
0.317612592172716 -1.38368981480551 -0.522605593672810
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-32.7911006067416 1.42698411903461 1.996156256569070E-002
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.35955323964407 -8.82144903660502 8.14006252465154
**************************************************
Configuration num. 541
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.159114886698740
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01494307263794 0.367493675305415 0.154439989843553
0.821371942518262 8.91749214297963 0.101925384796263
6.321056702214885E-002 6.851014791371041E-002 10.6959672032957
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86512447968238 3.98824987853737 10.7788701870631
1.55542328209699 1.76893215202001 1.40127026361375
3.78824441740855 3.87715442298474 2.70203927576526
1.59013521043629 1.83804923138231 4.07878938933056
3.99676566514313 3.98757773139552 5.37291674768331
1.72892882938695 1.83946060320705 6.76998432194453
3.83220289346921 3.87073313488354 8.08923316858307
1.65540447602633 1.90522792869397 9.39310816618064
4.55484638556604 8.75310864269282 10.7033523022923
2.04380369986811 6.23825123451776 1.47056554068541
4.14796422540510 8.30780004561295 2.68364570962544
1.99654543029614 6.16724693171112 4.06158779814748
4.83188016546064 8.64028138859016 5.33631527548736
2.02160768805300 6.24845628401178 6.59316623710092
4.07877643531463 8.21940461755515 8.03687364695946
1.96891491028078 6.25209026891664 9.50519205298249
8.87585378331250 4.63639521976078 10.7619028059851
5.76905039414438 1.97430728270880 1.43663709476779
8.19570940055672 3.86972946402140 2.71086031196641
6.03846130138142 1.87651494797539 4.13036577815066
8.86647155501954 4.54110036568498 5.34755011347483
6.11377214258628 1.96282523684714 6.71579787663332
8.15438524939385 4.05972908253166 8.02426630452874
6.09959216929756 1.84129932609509 9.51775771318745
9.41280035114132 9.00656582666800 10.9077847077991
5.95311106395418 6.10133021918528 1.03293209961178
9.22608815682153 8.90143101659820 3.02332932730279
6.82542185501648 6.72436473014960 3.80181760550628
9.40207571307291 9.12226932764269 5.61758908097344
6.27755567638525 6.07896365451242 6.35890463962695
8.95511071411496 8.64868180694875 8.31179177386124
6.78677496354208 6.59890197243562 9.10779756972991
0.838269126168885 0.954452716510701 5.43662796273018
2.91257904522254 4.68792605129884 1.31488353886979
4.50701001208014 2.92576239790177 1.36346219932490
2.42875680495865 2.61725467338830 10.7043932096971
0.810197822623840 0.859421035254351 2.76551498545021
3.00166404028327 4.64189630590051 4.11659601659303
4.66502371275755 2.95636862189929 4.05792979858314
2.47900928075773 2.55632854973022 2.68422848059051
0.717923455810422 0.971163789639587 10.6526154288252
2.92968601412557 4.72586335779658 6.63822739779365
4.59642123399986 2.96998351386242 6.74046860728147
2.46175042139529 2.50776817025511 5.34429083768973
0.825242939816492 1.39108893012573 8.07659760609953
2.96373925461695 4.80344567256336 9.51854349947459
4.59960506419216 3.00182660361340 9.45676344627572
2.49171141466793 2.81413998693933 8.12399121473537
1.01205806354761 5.40467826469879 5.29558631496163
2.76661145731060 0.444890218352751 1.32447899603694
5.00452828682610 7.57142678616623 1.23704513734980
2.86312654405307 6.93707114108345 10.7683250077431
1.11835103535753 5.60611666261783 2.73521610627219
2.84015909613124 0.332915577171856 3.98801684040503
5.37055986489371 7.75736801423288 3.95273794642296
3.10030333827951 6.96433813505243 2.81161140467376
0.934319721985423 5.34464545496488 9.285778836087022E-002
2.88470366641486 0.447368749658261 6.78743511649440
5.16117166733156 7.65971651968629 6.61368953799732
2.93473429252202 6.88764514301866 5.29710834981222
1.12462980021442 5.59512451430334 8.02597673999178
2.79934674246819 0.443366160350939 9.33129673471478
5.10121253444816 7.73909103718604 9.28320310871184
2.80319165580472 7.01125228116078 8.08784518884531
5.23197350788005 0.860848000815617 5.35824926099170
7.76314683105577 4.90506173397940 1.35382367230284
0.353173110118090 3.06969703224867 1.40051185424639
6.66655844492203 2.55174055014668 0.196541329082634
5.36378493780963 0.986316951254320 2.73903507844166
7.85345892618103 5.13006857207491 4.01148541598574
9.30637033707991 3.34618723501248 4.13462081665567
6.79212784395189 2.90718236059299 2.77481732634535
5.03212405646443 0.948065773114296 10.6412583572608
7.66600872446028 4.94442458654911 6.61439443184579
0.412500864768335 3.23218901868507 6.60729957595856
6.79596391719648 2.78550448100653 5.38215164959403
5.41106666906026 1.04824204432346 8.06688687815335
7.85775564439274 5.12048354249739 9.33804066408274
9.28442772993892 3.59682547617794 9.49815399536497
6.84303497762549 2.83492603801292 8.11907996985212
5.18492842597372 5.21360119308286 5.40166373984105
7.77662333862715 8.75038990934543 0.919305164831878
0.927388368718877 7.70079845183295 1.51569827503590
7.01103958754420 6.98171630933408 10.6605852546082
6.07103747294863 6.00098497766531 2.65821027693682
7.52240471500985 0.748978180872966 4.25408927874271
0.933915247109903 7.74712634754415 4.13635721292459
7.93580965197158 7.67425274706752 2.95438914696026
5.16302171620516 5.15812552028278 10.8269398807757
7.53054102967439 0.796220007045756 6.77614403255653
9.69096619477940 7.78605320218372 6.71092227626201
7.24103175743461 7.04938709944511 5.41006112559887
6.03816976819138 5.85214257941444 7.95060179671744
7.58121514384188 0.774773109951018 9.46546611391559
9.67206983799081 7.76814893167555 9.87826909617116
7.53858827113870 7.73244815887076 8.22302725245825
7.26633083502488 8.71647500244398 10.7944350214578
1.36356589096499 4.59729609030287 7.94217045830426
7.75393372579346 1.02672978833265 2.04689523659118
1.27404884137991 8.62828657831141 8.13709605892729
4.90563930750246 4.75827300111070 2.61550012488243
4.82750392497590 4.79463203460843 8.22492882067160
7.51570318095612 8.03565636997351 2.00730249070406
6.62009552037739 9.00788064907660 8.06481071592828
==================================================
Total energy (eV)
--------------------------------------------------
-742.292372972810
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.562697274537360 0.453296970024363 -2.08587772715892
-0.132161738031444 0.238631255532968 0.296088136860460
-0.839751388160787 -0.559933269435331 1.23130096494079
1.01108680446346 -1.98745737985901 -1.44256019370862
0.116159385574620 4.912144370887179E-002 0.374575448990508
-0.480615349210315 0.488942352585000 -0.195134383397160
-0.630753031791364 -0.306505516491916 0.310441018304163
-0.895186269384073 9.358265582878572E-002 -1.05944293022349
0.547310359167351 -0.285528178687013 -0.803425307952978
-1.00649888395813 -0.401745140923601 -0.249513629442346
0.315597855978096 -1.08439303123618 1.75628675391575
0.423960664597589 0.455490997202818 -0.478151949223911
-1.50474894443034 1.62329716606533 -1.07249581629778
-0.174957251596427 0.279904324114236 0.163876995126143
-0.630318876593955 -0.624984769692503 0.257186268406076
0.496936407685897 -1.03620557382144 0.572272739862817
-0.559973554707523 -0.165361948160412 1.28066882631082
1.97583411906239 -1.72698791991998 1.06228634857182
-0.837102180476067 1.80777232564680 0.333662795643648
0.631465039077504 0.179290573229258 -0.816131994619569
-0.440825663933617 0.391614764985160 0.296970264284383
0.355915803902813 0.750228341339072 -0.792272312986238
0.314444397254683 -2.34285045035451 0.296301947889836
-0.696856850901668 1.90277440296710 -0.217331908015922
-0.773289963754126 -0.132584929828953 2.03434671860375
0.649588131806873 -0.724875536174187 0.615948976345867
-0.422851146568665 1.17454773335200 -0.632816337390568
2.60195323881086 1.18841674646836 2.05206349986345
-0.753063760944836 -1.08961233460148 0.707353849408514
-1.52494960504177 -0.691333513866673 -0.458164520203326
-0.272952869208812 -0.239700652861450 -1.97840528288654
0.162738498240188 0.118320409123614 0.997171596546289
-0.883437925377653 -0.359206978088430 7.281883840778075E-002
0.641986548743512 -0.517374344048679 1.72763964058557
-2.64710403259308 1.64383298013686 -0.320139769164951
-0.306306219831350 -0.394415667226858 1.18432592232232
0.520712266626746 1.57368266781857 -0.319103497939517
0.584479807738896 4.237843570947526E-002 -1.21079157775824
-1.25739546572379 1.06473967649959 0.801776442878780
-0.594455360555394 -0.220275857063638 0.750601964874726
2.182642333565871E-003 0.433591379216619 1.05654720764525
1.35305063443640 -0.344632947489775 0.643579815970086
0.361075488121405 0.144052966025416 -0.857879039993252
0.642165573489189 0.693921831674785 0.971408433793890
-0.108712867136175 -0.425624763482992 -0.857919204386510
0.587860725176059 -0.626278867748342 -0.943842431445371
0.356797852206449 2.556271239036080E-002 0.653609266320688
0.597069072741199 -0.485761159864041 -0.896376899878773
-0.994395083695379 -0.635023764254032 -6.212041434581119E-002
1.00479024557779 -1.18217071474604 -0.475359403484735
-0.559005163132769 1.37507058852540 0.490013096310638
9.016743035495917E-002 0.885499445164561 0.296767844269334
0.989857793952219 0.171879212393768 0.217600043387217
1.18074267518310 -0.144301339109632 0.648204488548810
-0.567740444989250 0.340324759002555 3.314333360875613E-002
-0.433832045621167 0.110771661324269 -1.40461121223922
0.140592410689973 0.227590620897674 -0.301116325768636
0.127862723324464 0.430108201272009 -0.945826910034214
-0.417651689599976 -1.18660382945300 1.42868078507308
-0.962964566815769 -0.261231543082313 1.41843133705988
-0.427442599488181 -2.73616616283580 -2.637428368791057E-002
-1.01884619932878 0.469776653747887 -0.193517958766132
0.918949304531137 -0.478890796010598 0.435072535891241
2.09660345460466 1.59748855247900 -0.567078262518436
0.402814173022148 0.721166297873790 0.670800819776822
-1.27851717081143 0.178636298334164 -0.908486018619546
0.273974528803115 -1.33194669500211 -0.615354765457091
0.615337916234506 -0.482976298079962 -0.717652892530466
0.646765031554921 0.595813215876506 -0.909361152999297
0.575555545650718 -1.24222068900119 -0.270107489302187
-1.26967778364760 1.31840296409701 0.102883851528664
0.846083563427144 -0.403359583258985 -0.199303248420718
0.220412006908504 -0.724162417199771 0.376619650692985
0.434087629224664 0.153151478116841 -0.502790794258246
-1.08358318270160 0.424366165811369 0.673176879498762
-0.996078750648958 -0.964824108605374 0.918501855976226
0.244692734592867 -1.29133811827314 -0.262111052952648
-1.77039702685931 2.30461103505221 -0.373659524967912
0.981485850692321 -1.33633162198820 0.438818556322082
1.67821869709560 1.74213053905913 0.131733589024375
1.70613035245569 0.822781350410227 1.02052008911223
-0.299195455218751 0.913572844065834 -2.13807672563834
0.898187316681865 0.828456156120280 -1.35022083106283
-0.783285404640105 -1.75174503319641 0.381512235293104
-0.482141378865651 -0.726408634141711 -2.94203552512046
0.163828413204248 0.614762051096297 0.567641658636713
1.14893407817802 -0.851452540877388 0.820245675237909
-1.87163978220934 -0.522203725469522 -0.217792547712868
0.471814349918564 2.197651588802073E-003 0.124663462482575
3.364840710871685E-002 -0.441207365298962 0.354857876109638
-2.219901119830033E-002 0.833190693729024 -0.799696499290133
-1.01409769703554 -0.685719456925983 -0.599035958907497
-0.336779548387894 5.158587079538523E-002 -0.950655474750157
-0.870130335164717 0.963495996415322 -0.274455413088514
-0.194945101911369 -0.268284961691282 -1.41298720011584
0.915216686116952 0.505945556066151 1.565577063168934E-002
0.363111419087114 -0.425770290121898 1.71195470801705
-0.328971880647529 1.23436686210699 0.401609690033267
0.914923078464730 -0.237337496935329 0.438912816294364
0.469234721993012 5.030371378846633E-003 4.234110788530258E-003
-0.732852877978009 -0.322189623386303 0.239112641813236
4.626459849392286E-002 0.686003330691907 -0.382225718464116
0.919750899619061 -0.146214444391429 0.334250137820179
-0.233795937929303 0.217315969905359 0.323580842378205
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.4663080865252 1.65772822441356 -22.6883567207522
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-19.0855800800606 -5.68302989495840 -12.5694863576864
**************************************************
Configuration num. 542
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.159114886698740
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00538496351300 0.342507837406855 0.163835128999980
0.821535466571646 8.91992859104820 9.050770641920609E-002
6.320609852006791E-002 6.850530477192000E-002 10.6952110804831
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84802759936429 4.03739558786424 10.6875191626273
1.57000576641964 1.72991875922744 1.38000510527818
3.77487152310553 3.81738760334557 2.74514986611695
1.74101719244554 1.72593951023136 4.08270135110455
4.04727121554481 4.08090841163238 5.35117906969210
1.61883700579084 1.79940746307013 6.70536319037769
3.82466612067578 3.79121687753049 8.01882276100930
1.50395112199165 1.89459148555753 9.36195039337987
4.58195165368641 8.68796475571562 10.7248933749569
2.00438743899678 6.30003801200659 1.37428310646556
4.19811124819484 8.19010533014458 2.77255561612397
2.02921466541639 6.14243709527774 4.01231894000838
4.84255972205847 8.80293867122575 5.41211798666424
1.93419704535143 6.28611538675255 6.60742541477434
4.13038099898231 8.24619743366989 8.02904423627334
2.01575688787913 6.25509078266864 9.48820627678336
8.84362934292891 4.52080486512989 10.8715663268044
5.77593016024250 2.01183510924556 1.44427576645259
8.18496402267670 3.91958196613879 2.76700038330241
6.12521656257159 1.94399226460642 4.07895877232193
8.72658388807658 4.52779013442952 5.35324462079118
6.07413558327826 1.98018688603944 6.76621229991724
8.13968860881312 3.95070603615312 8.12497655025606
5.99898844544113 1.85165742125577 9.48499950278346
9.29411486659165 8.92832624083118 10.8788942599945
5.99803321236820 5.92243317736759 1.08020643177703
9.26060974199260 8.87511644243843 2.99876030103955
6.95158844678350 6.69537092697978 3.80278394285205
9.25842166009564 9.07117972622444 5.59804987305635
6.21735045549559 6.06869578435714 6.37103320478741
9.00637693064351 8.58292929444392 8.27173229016598
6.70103285249092 6.61850959971180 9.21220583776425
0.697560216025816 0.934437077830248 5.41304234662562
2.95856491763449 4.67826412530597 1.27402426536427
4.35693677230812 2.80375253814991 1.36705055389167
2.35047789526564 2.56364619255617 10.7027438524131
0.899649156402994 0.963128431698524 2.72380562768798
2.99781678545206 4.69768254378871 4.08621274392052
4.54949856469308 2.94811082582869 4.03745928297477
2.43949744775320 2.60595512890433 2.80537140061097
0.626139126556343 0.972458802126753 10.6921763049255
3.07389193066883 4.77652781445826 6.61307700539663
4.64752044748467 2.98859756351902 6.74446474450581
2.44487428903365 2.44820421752651 5.38830307944071
0.699719393142550 1.36095011945813 7.99968280404872
2.99148481238951 4.78282163357672 9.45112038135091
4.56469847330285 2.88856387724962 9.37337938597840
2.53976398396878 2.66854662569328 8.04429522791320
0.862982698872321 5.39089104020691 5.28511230404860
2.85973069340294 0.390201767224540 1.35139609229796
5.10272726369175 7.54147005915326 1.39643791841633
2.87008861968609 6.96068080753434 10.7536903843675
1.16255268123488 5.65150160762138 2.66250384159249
2.93880734016919 0.431373498924391 4.01818269976876
5.27288598295921 7.62007394767972 4.00595891048901
3.01771568645834 6.97144077472674 2.63998365173971
1.04749310065970 5.34928201537119 10.7275447448605
2.80780865959082 0.430888585475850 6.66812006509936
5.09627214538024 7.72073173210873 6.72124859757436
2.80312592386253 7.00808523048982 5.25695108631657
1.16321519002871 5.49708677964821 8.01914824361825
2.75795736644227 0.363165948268431 9.26100303011951
5.20179928735218 7.71854174347047 9.30836781858374
2.86708244801262 7.03112737078955 8.00629873433756
5.25919824140213 0.947656266297537 5.40896133413449
7.63537651899640 4.80301013118613 1.27836132518058
0.289063582217728 2.98955479585937 1.31780480708657
6.67336878609063 2.51639710319135 0.172401425197224
5.43778238722580 1.01930265449708 2.78230289198798
7.81574129341623 5.13310747416359 3.98100279182741
9.14388253560065 3.36599759455938 4.10472363947344
6.78862506266433 2.82568912853472 2.72837736222764
5.11439423384008 0.799548749116093 10.5679590658731
7.61666801286865 4.95489938053418 6.58812743290139
9.25666834320373 3.60857853307248 6.85620826106447
6.74442305786574 2.80184341378080 5.46045748895584
5.49791968345723 0.964435960205163 8.00551367632107
7.74920235476072 5.04650525531565 9.36508191996131
9.33306400012673 3.59603349190245 9.53946529128582
6.90923385154839 2.85385200378541 8.11680840316107
5.37329734005219 5.14225210484065 5.36796856508583
7.73944888222092 8.77427693703762 0.934335865128648
0.975646050793440 7.77662119068950 1.40509923940283
7.03458195099254 6.82472721581227 10.7490137993988
6.25195377098929 5.92003373615090 2.60859501873512
7.56856129160582 0.784345084181208 4.25615797486654
1.00489095187395 7.78100474067784 4.02643044715226
7.94392159025896 7.75360119926091 2.92062409101320
5.20543810657412 5.15018864611215 10.7391065771132
7.54415528013611 0.728182880479886 6.77634178070858
9.65003779802271 7.83379540831397 6.76230159481817
7.16310838663030 7.02912526305695 5.42367646869448
6.04061026082595 5.89018091573937 7.93734971686128
7.58618134357072 0.824043252171767 9.43400901742267
9.60608023935439 7.71666927190080 9.83699677459840
7.61901388408112 7.69367755957237 8.48545544682458
6.92753793834851 8.75838072758038 0.306769537018512
1.37820197425618 4.50297892725960 7.96133458426938
7.82307276273813 1.08538272959162 2.08293087927749
1.38594325444240 8.50844654831438 8.12041739389394
4.89658921896590 4.62966456260857 2.66894087087473
4.75009908638895 4.78998067152788 7.94944695458492
7.71705647065763 8.02231930272653 1.90309808238029
6.69964680107449 8.96848648525083 8.13232754782823
==================================================
Total energy (eV)
--------------------------------------------------
-741.530143504318
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.830223855045552 -0.799621173356805 0.610065284669607
7.969524932935064E-002 0.309777155019225 8.026471483157480E-002
-2.35130055145270 -0.803991662101000 -1.08356133969486
-1.98117585589522 -0.716211940164620 -1.22382172817274
0.436132733066330 -0.366259486334591 0.580056737623925
-0.552450067168453 0.239643773079009 0.620262464395189
-0.673042620203515 0.171135504617995 0.294364891840164
-4.962490673782072E-003 -0.511365254798415 -0.668055245951152
-0.387006940347932 -0.623369194271919 -0.267277394602607
-0.820009164887747 -1.82228708980450 0.925793000242298
0.127009467772286 -0.163416621744490 -0.511576093682747
-0.967291698604937 1.14580510622205 -0.121762798228546
-1.75929824888556 -0.910763342344031 -0.400863451454622
0.967040327789903 -0.240080970818649 -1.08865933884014
-1.75809843035938 -0.227230553239034 8.745266016978723E-002
-0.842864001012095 -0.886227703335130 -0.720592725688169
0.995894119551934 0.826669946482012 -1.70247796060186
1.05990814405863 -1.25453495800944 1.46177646498903
-0.264395706286665 -0.215656241435559 -1.21656514530792
-0.583209237096614 -0.727582274826669 1.28758467109687
-6.404820192115875E-002 -0.590547511898352 1.57159617574132
1.60652139966994 0.487983872482692 -2.33629133730328
0.350713737249808 1.09118064534492 -0.943387185031270
1.83328916658386 0.721450970351202 0.195283981372011
0.158871476292276 1.97392840222639 0.184578438790376
1.11222432076175 1.28755221176640 -0.901173448538455
-0.710608320127010 3.08119137745110 -1.87941548210510
0.116038412927257 1.02030745084801 0.514980343285046
1.93988794601584 -0.645199813740606 0.201703610376460
1.10204590545830 -0.432241623896049 0.651484195241173
-0.300940601507349 1.38245744029783 3.057352030379902E-002
3.748743967455737E-002 -1.57386952171513 -1.07792153065565
1.12233300229299 0.698973084452297 -0.500974244512005
0.335048453248906 5.510327563173875E-002 1.80956297501696
-6.795637868644688E-003 1.41084375634576 -1.26841046565187
0.595216024158452 -0.190363113535666 -0.165299469505958
-0.577795944546398 -0.855963620935320 0.874316100510920
1.04047074631042 7.228864714911992E-002 -0.115714665190352
0.846453843267939 0.582986374659668 2.05738918635110
-8.864904295116005E-002 0.398924188674214 -1.58480731612234
0.656704345046548 -4.805432707922840E-002 -0.142323961486793
-0.837224475800371 -6.119389988167336E-002 -0.471089064935792
1.702654023514070E-002 -0.623776383648907 -1.40378290532657
-0.133730400235566 1.62204891089739 0.311220615313942
0.649205706272017 0.602019670649380 0.547897896818244
0.641075411273910 -0.564268941801041 -1.05974960667404
0.483211005104383 0.983239086142716 1.34036756688991
-0.839890486676846 0.244617054280562 -0.123145044881385
1.74779154762513 0.807711271876810 -0.323012218494590
7.950759167100484E-002 -0.213220060189472 -0.445334124320453
-0.677342133609341 0.873132798131881 -1.85830890539919
0.936616118957604 0.816461313564703 -1.36083216574657
-0.681993486839729 -0.904585692904169 0.346656330407543
0.895476592830041 -1.49317581010433 1.018357414335602E-002
6.344575101090422E-002 1.43328386128187 0.735939703368694
1.02515714277242 0.712485359446052 1.39762285361879
-0.704454914997861 0.457616163972706 0.621958075484327
0.643678795634003 -4.510646454298385E-003 0.500207905854824
1.17994503409624 -1.02836713251765 -1.35608133499055
-0.498038762064635 -2.07888096168594 1.83265635734823
-5.293161571141267E-002 -0.866498770692317 -0.138709572462885
0.199859387567459 0.107333401756583 1.16903629023632
-0.642469916314553 -0.210275231338916 0.589346201732827
0.653375307823413 0.148912348965650 0.742277679463594
0.440538623026780 -5.437905367877453E-002 -8.366596449618845E-002
-0.422161733645042 -0.435327398520483 1.12236966041575
-0.544687963107721 0.634500842382659 1.00977839964956
-0.799179943311369 -0.194690961508165 -0.445374574746753
-0.130740328411484 -0.106879322383215 -1.25603828602216
0.315825768640353 0.101661152122319 3.631676711963533E-002
0.506853434777828 6.007264742482963E-002 0.909643215600294
1.59253767773046 2.07422936054487 0.328413309824396
-0.985485203329198 0.293637722172507 0.423148984430417
-0.412202231478463 0.396156660929363 0.317406162514478
1.70721107943475 -0.918535317186927 -0.846234361997216
-0.132618618867615 -0.742272190113711 -1.19105085069910
-1.68491085844845 0.738878717397657 1.08612745321377
-0.196436766171916 0.878022155215799 9.380586715245598E-002
0.157294577410610 -1.46712699133708 -0.465824291937952
-1.24426787122147 -0.657024311011458 0.383652056729454
-1.58755062285970 -1.803209162456149E-002 -0.374933847003547
-0.272977385486718 -9.529534785620693E-002 -1.30946081217774
-0.214211158013037 -0.107669964530873 -9.185902490443129E-002
-0.519047309719843 5.858301672963726E-003 1.33371995710088
-1.13420180347425 0.193036816094903 1.39521715641214
-1.08453164898978 0.628528146204221 -0.230176843519164
0.326362053188909 -1.12939032888930 2.68356210920828
-1.20023913114343 -2.10497102876288 1.80716698368481
-1.08218667048414 -1.51819996458419 -0.162260348118983
-1.53907121846864 0.364611224916041 1.09251301331569
-4.636275844116231E-002 -1.64555491886891 -2.06332707682280
9.075166374604221E-002 0.704536195404960 -0.986081808444956
-0.532444082932153 0.523665427723252 0.832991356455910
-0.295972552631690 -0.150195221290766 -0.161228312312811
1.18495870652034 -1.09180567079271 -0.483212923584082
0.292789278493647 1.04290994756878 -2.15693290676696
0.992315880754166 -0.204439602771988 0.730037738591580
-0.270603175666985 1.19655904032547 0.124683000199520
1.07563400176990 -0.924611112805767 0.416295256185166
-8.801056817432493E-002 0.142539815046672 0.503611037545098
0.568023251071436 0.898984469418755 -0.327039966351466
0.586854345909908 0.589392324284726 0.947668867760543
-0.851503300859426 0.140176110195195 -0.592138989628391
0.626285793527595 -1.15208249661833 -4.401316778250752E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.39932798407580 9.17263308589676 -2.37828586429089
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.6219784166870 -8.66876820321777 -9.17495944783309
**************************************************
Configuration num. 543
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.159114886698740
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00587817076389 0.329279386836514 0.172693067565988
0.821245972877401 8.91711853333647 8.471167238703864E-002
6.321797137074986E-002 6.851817304370782E-002 10.6972201056743
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90297292897244 3.99286027304136 10.6383833613313
1.59021079017572 1.72734854250657 1.44403800936724
3.73584850355578 3.84348128915054 2.71521939575683
1.65827190063796 1.73427085043461 4.05864942796075
4.05942942861953 4.06606802555523 5.42178636626872
1.61635413702490 1.84372737783554 6.68435072096438
3.81071559618615 3.83548823129096 7.97353042112974
1.56185549640861 1.80687311584307 9.33928602080839
4.59343452096198 8.61374859216460 10.7816870296085
2.01751737953545 6.23540065761697 1.40857649000955
4.26400510774979 8.16600998425891 2.71787939461135
2.05192778419744 6.20364410397307 4.00426421660261
4.69049481550735 8.79776972373658 5.35939667637367
1.98217935340687 6.26209968512052 6.48179302237145
4.13146357533949 8.20299885350649 8.00987553841858
1.95755947013223 6.21969992947076 9.47116587906690
8.85138587211275 4.51335435867486 10.8593125619882
5.74968989592700 1.97158141442390 1.45802376740907
8.16286557896339 3.86711264007023 2.74530937549106
6.03437191190227 1.89287151809637 4.14888682660295
8.71948700662897 4.48343666110904 5.41137541727367
6.15987073488844 1.93415007734416 6.76523953175807
8.11015758934496 3.99009262932626 8.11151223263770
6.05429169011660 1.89101719650175 9.49877983899940
9.29331665984960 8.98247646295499 10.8885415839600
6.09189639825176 5.84687207329494 1.11311073320069
9.30526221669349 8.88461575654938 2.95920347395568
6.99386389877458 6.68485125403488 3.86986740462560
9.30033569921532 8.99801155114348 5.58635692407409
6.18978173233007 6.04578519344362 6.32813269460593
8.99520726117169 8.56745077173044 8.29630381450124
6.76276506337216 6.56582558404592 9.18869219544676
0.701545113466571 0.980339087939818 5.36520932264673
2.98872474015106 4.71610962176194 1.33515002765123
4.32692889320802 2.84964866934790 1.35148659739985
2.37045339091473 2.50895392019800 10.7207825459593
0.815025511546972 0.902923446168201 2.74827704085713
3.07268098990806 4.77232326274816 4.01401834275817
4.51941343670536 2.95083420526879 4.18487934037941
2.33565885184205 2.55910626208510 2.72667141499418
0.603362448300228 0.880724999221980 2.105008027885982E-002
3.10446120923058 4.81719871998496 6.60772576647688
4.65391313629065 2.98594160502562 6.68602934818833
2.42119397661366 2.63612133516612 5.36388416557588
0.761296909584065 1.42072353915225 7.99286849891835
2.93262927962119 4.71491470673032 9.41307613720353
4.58444559767462 2.91504009494963 9.42570840008736
2.47967407104801 2.71213581557090 8.00766228718131
0.970412027336117 5.34273933022022 5.31391524987659
2.84081725603748 0.330237731909343 1.33838769265016
5.11845988018522 7.53213933722464 1.25998548368344
2.91009810832744 6.98634511380115 10.6830023280819
1.11767581707111 5.65214812780736 2.65248980259560
2.96369681696899 0.386609156498920 3.88154889860912
5.22922788473349 7.80295763560876 4.02926727574510
3.05275311841791 6.93556908609910 2.71649002269569
0.953071084578949 5.35432057436142 10.7182622350801
2.84945444113882 0.369402037539440 6.64069831784975
5.10336952887946 7.62970841570796 6.52367675707772
2.83629343268379 6.90155596356096 5.30775043016426
1.16544858397940 5.45080357748977 7.94043732770186
2.69363160137753 0.348225018218761 9.26163836412303
5.19002866013807 7.74615503009183 9.29840856878511
2.88051075162312 6.94848093285167 7.98610917631935
5.18350734394818 0.914179038184187 5.42078240559382
7.51627106476061 4.76056446669144 1.28529150800271
9.18377814490818 3.34840842825347 1.57336155002832
6.62719850665645 2.48480298628038 0.163018671185763
5.42141121592029 1.02126263054383 2.67611105737074
7.88525651326781 5.13009537466864 4.04798129601710
9.17345797932202 3.36654750153889 4.20084487562158
6.84592406670734 2.87117052659291 2.77837016092483
5.05314886889560 0.838112086649829 10.5161990339913
7.62929841789250 4.98900326706113 6.67320484745872
9.31304949176710 3.55075108518870 6.86397207550376
6.75878610124771 2.77056749143109 5.41075096118607
5.51450688098814 1.00200680044680 8.09254872516644
7.77064201608628 5.14177557896477 9.35090719476844
9.29308495361200 3.49820719165730 9.54399498308696
6.92167558594728 2.84974380132265 8.12132378884905
5.30610763190191 5.16341694834572 5.27257243306546
7.74362680386161 8.72842603167671 0.899965652111518
1.01998549994486 7.79200258769264 1.39560856047024
6.97217335803758 6.86830688110999 10.7801097724722
6.09045874600305 6.03343927855373 2.72573597017970
7.47167416206191 0.824123245076164 4.31638156948965
0.902143933391245 7.70810874687158 4.10161007036149
7.95461879455758 7.72071711829039 2.98202926806784
5.19905959333489 5.11825866298128 10.6754786249923
7.47218985232797 0.748597400330603 6.81882848968846
9.67095132064182 7.78909425025207 6.72333834989186
7.17475221349881 7.07711340010542 5.41317669440928
5.99569720545239 5.94409579196952 7.97062563801238
7.58859377170478 0.777480015319764 9.49861031257990
9.66855372364084 7.64411991560602 9.87236028759635
7.56677851719231 7.76935816719047 8.37144640165750
6.93952170767710 8.92973010916499 0.258666318906665
1.29691492403193 4.51801560039773 8.05407993949909
7.82807670138083 1.07903026201399 2.14035745814838
1.37054109767270 8.56182687461806 8.26180731392630
4.84415468611308 4.63816658483106 2.35741725488843
4.80953656728008 4.76425136426950 8.22609958719852
7.70457869258245 7.99098830674963 1.94472096093081
6.77454906341751 8.77500198838419 8.21421841886611
==================================================
Total energy (eV)
--------------------------------------------------
-741.669609465087
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.166861184075743 0.211702651071291 1.01735576534464
-0.476482473867003 -0.655633809031015 -2.47240676936616
-0.819623855850929 -0.396275321597475 0.205912256944710
-0.662266832820107 0.394558184204197 0.359595250245753
-0.415852251455866 -0.684769905332047 -1.63982238956271
0.340458210629203 1.33562059878242 0.125468349206174
-0.446069465724276 -0.626596478034721 1.20925330807456
0.875175828802304 0.269630664146337 1.03361386036000
-0.999770553349791 0.664363886737084 -3.65338525607127
0.744743491939176 -2.010463958720615E-002 -1.28167961230693
-0.393489930187405 -0.366756590819077 -0.754329870919754
-1.20894299329346 -1.12647139675790 -1.20599185284028
1.21515870545673 -0.750001826738125 -0.267283770889625
-1.11259706999428 -2.15216070364575 4.10858647363393
-0.983883339822532 -0.990474102435748 0.221366743576091
1.28366852252841 -0.560624544109343 -0.919271645142069
-0.803698860425541 -0.502917160792862 -0.728585672708772
0.504960398234705 1.42951530870212 -0.963393070072358
-0.596933927007430 1.13182727304685 2.39132899652665
0.103380922567035 -0.358533647992966 -0.166245957109238
1.58683502671155 -1.180032844887338E-002 1.17358850893990
-0.555979247924298 -0.196118874163044 -1.26769261169709
1.55112719005200 0.174109933595670 -0.593410811672043
-0.900663832794820 -0.603036195662899 -1.53162018678614
1.07692255662613 -0.520216289496328 -1.667107913187860E-002
-1.10338012069712 -0.165633227277620 -0.515194513277172
-1.22790049408879 1.67636553790098 0.162352330515852
-0.112885630063957 0.564145579827512 -1.35821923072205
-1.26144007335666 1.68956683284716 0.600380845043154
-0.209444670239377 1.21730653788519 1.65422070081679
1.21729386799281 2.00783106967474 -0.389682421190367
-0.480431407517963 0.709245358659758 1.56531899679393
1.09926867416317 -0.429313659960752 0.295088641109270
-0.699481364024439 -0.252453074812046 -0.633366261733406
0.957750154526463 -0.337795490932549 -0.758945781648846
-0.255154902731145 0.337499614124105 8.193897828489535E-002
0.239134233008856 -0.135767847066241 0.518383951630177
0.498979555153870 -0.613725091186145 0.507959003242827
0.730251702568446 0.398380081131773 -2.32723566016151
1.28621400914423 1.34669468060252 -2.190690791589500E-002
4.298640628291549E-002 0.486692722283511 -0.132650654823593
9.084751526331976E-002 -0.672727662503203 0.188470907507833
-4.482414574851271E-003 0.337074599053858 0.572586350618129
-1.31829296447374 -1.87938706563079 -0.224024528518352
-1.39583309777239 -2.11694774552562 -0.505080440457003
0.251902843398243 -3.779499299257096E-002 0.278148707722046
8.933220120340754E-002 0.633190384166549 0.188067256853787
1.38571661226437 0.607901425673483 -3.834038625442088E-002
0.233853505337768 0.343301625458689 -0.733055225059907
-0.175767534402077 0.230006200193590 0.354714574591486
-1.02811303761589 9.055588358720637E-002 1.72153712673444
-0.776222384868071 -1.12638747562557 0.757393373301210
-0.129936665033564 -0.400838880557081 1.19881513452251
-2.74909480556068 2.47692846236564 1.91237732541574
2.28807082064111 -1.76639221266376 -0.107137414086511
0.534137637966033 1.25649073845497 -3.555054422712442E-002
0.908736518107584 0.242361700212526 1.12844140541721
-0.849832160706582 1.40929636598799 3.851340279020411E-002
-0.206324586431244 -0.879572061719295 1.75334144969020
0.939369150342698 1.06216702158600 -1.26565201862619
-0.977243348055352 2.34192416978277 0.687075353627502
0.574701483610179 -2.988846911524626E-003 0.573210759079277
-0.311194723529463 -0.408256540757912 3.878224106168945E-002
0.537872258900203 1.18360573223916 0.169508912384746
0.581521972247333 0.344841326514954 -0.321799555904505
0.604538321793041 0.270601149921426 0.150074360470846
1.95520296240526 -0.415532394189121 -1.50377681237418
0.513958379168250 0.634075692687742 1.16761211871599
-0.285143030351737 -0.772026551878945 1.93339380568741
-0.943743502459954 0.462733000848849 -1.31461998900087
0.417529016809163 -0.701073575107804 -0.963050227884162
-1.34077588861022 -0.425112543816435 0.318078781824088
0.147477699071304 -0.353816766878654 1.91011681608071
-1.575017705888876E-002 -0.232936173347281 -0.684959887927492
-0.920961123632554 0.697709416370141 -0.858733866335163
-0.242322871379362 0.145810263371458 0.961941312887084
-0.515150131115875 -0.991402984464985 -0.355852369413727
0.728850744500168 -0.637718607167674 -0.131324044611489
-1.04754002205215 0.599606575801324 0.544133560239707
-0.537384447029474 0.282186817999210 0.657370436922195
0.795595983915648 0.862754364592683 1.16643951793923
-0.243464021515728 0.241140561307970 -0.149112552248876
-0.519530415845233 -0.329936527478612 0.382760997544627
0.786976103655605 -0.819775270334411 -1.32608882455980
0.184851771080091 -0.413961301605157 -0.567929071432403
1.42295256901930 -1.69473243716608 -0.495365185739030
0.903030549728606 0.157863441262545 0.628503633692521
-0.710115083758332 -0.763199434748084 -0.388679719317066
0.574720726492159 3.499521809552213E-002 1.36779196317020
1.69154123089185 -1.29183788683247 -0.451564949078827
-0.238978346722414 -0.167263227053863 -0.340394498971028
0.118993488802944 -0.637973451729753 0.915161721780537
-0.591550507374161 -0.261900494490638 -2.46395841575778
0.141911466877056 0.373791013002255 -1.17053244559136
-1.38196375690027 1.29746632599452 -0.746099268248905
-0.949868811874074 -0.497546585809912 -0.517726836075385
0.480203975450510 -0.799724799939690 0.956178970261908
0.564406792372359 -1.62168701517512 -0.230673237404351
0.472411238882345 -0.671589801352573 -0.199441063254445
-0.341539343650429 -2.896834041829322E-002 -0.507033372316272
0.990056933802474 0.308437781112481 0.826259735020451
0.132586284659993 0.144454356882639 -0.199340101737130
-0.734438622901795 0.123158308486063 -0.196484585806570
-2.373092383829578E-002 1.04070602609261 -3.457756063723656E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.4986816879883 9.00840579928160 -20.4058740132796
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.47239477066000 -12.8676937801661 -17.6923359253612
**************************************************
Configuration num. 544
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.159114886698740
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00768648896880 0.302254612434199 0.171058686812281
0.821288632007626 8.91795325423602 7.828809558705466E-002
6.325581333731597E-002 6.855918768491573E-002 10.7036234089886
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88623816046721 3.98101832775588 10.6935929098059
1.55346530287199 1.68562261519523 1.34205431154481
3.66543187677992 3.91796086198667 2.67573067573285
1.55118115057434 1.78118177930251 4.04491296446577
4.10321430217272 4.01413105630000 5.30830122190535
1.64107352830582 1.96475296986101 6.70435303327813
3.88448438970628 3.81344757879481 8.05440805855670
1.58611766037553 1.74612530224369 9.31842232651585
4.55221126085325 8.61364661430997 10.6541528621966
2.05184112555900 6.22099906020579 1.34977346533380
4.30903682792774 8.13264714802538 2.67365240467567
1.98700569736323 6.16855281021744 3.98196264062585
4.60921780336431 8.71410596455983 5.31506326909828
2.02926005621750 6.15558039080108 6.55775289326910
4.03471916707977 8.11021700016273 7.97333075258619
1.96729716757246 6.12420052726292 9.41379428221156
8.83062821670998 4.50090869419941 10.8175165555506
5.73237806085580 2.00295535396018 1.47400258274844
8.17192892297686 3.93938792559638 2.82743802036418
6.01072382813726 1.80895787296319 4.16267029006459
8.73872456639135 4.47799729928208 5.43708141446842
6.15403150783360 1.91428652320348 6.69597323103415
8.14969888245461 3.99962904621058 8.07417152200133
6.00966836183626 1.88495124363445 9.48101224536605
9.36712382530922 8.92258563976963 10.9364973673474
6.04975351237941 5.76959595137093 1.14067952101704
9.27020482445465 8.97271102108520 3.01395324779624
7.00539247141951 6.69032904610626 3.83061997084774
9.32740100421357 9.00877060225681 5.67968336363811
6.18145614124686 6.09794830880538 6.35292021946339
9.07415006800133 8.54379332348594 8.29218195543967
6.76405365622427 6.60874376450237 9.13926185362046
0.752859371314683 1.01647555707099 5.43502236584316
2.91747865124643 4.73030022030762 1.31244127256426
4.35684220942566 2.86750159777555 1.28238220168663
2.34304826165710 2.51869886808088 10.7036216385777
0.847691460518530 0.923193864004183 2.69153243556117
3.06063100322457 4.69960203442865 4.05027620356918
4.59749921083624 3.02053985315124 4.05399826178964
2.42067845186135 2.63488072818101 2.70539590341640
0.648949955402986 0.955336479465881 10.6684751061572
3.07730435950134 4.82351117579248 6.52024140667099
4.55584391799549 3.03416391793351 6.68778556730228
2.31277830046928 2.60521929131778 5.35853794624904
0.758906770543426 1.31742854205927 7.98987232685122
2.95583358084197 4.72460859036577 9.42883182022888
4.54705732042036 2.99853877847292 9.37066072871766
2.50983406200132 2.79005150223331 8.00146842905713
1.02683287696628 5.31281009652328 5.25729165309917
2.82206814772403 0.340838281853565 1.27796831882359
5.09152566792854 7.53813042421106 1.27120061421326
2.86709662454291 6.87275843908349 10.6188664919671
1.13853971660127 5.66455413195858 2.68496359574296
2.77479821358773 0.478497990080601 4.01313396212641
5.38463791215325 7.84048298707185 4.00397633804811
3.10746065291232 6.97559308953808 2.70021458461273
0.884261687140642 5.41561600692089 10.7039769359194
2.87025048017584 0.458781963670954 6.64928170739907
5.02072197913057 7.58065944165699 6.49872041784210
2.90081699804812 6.93154274139124 5.24866396048379
1.05761894845434 5.51091412115393 8.01643545515644
2.73293794441245 0.391444670461445 9.34004455945152
5.15111437258573 7.69995256366994 9.25979435806048
2.84020086599853 7.01330413045053 7.96391455940932
5.18278674614656 0.911483700479777 5.37757306227332
7.57492056171354 4.77741363581543 1.33955412071852
9.22983406530772 3.33621154937924 1.48706830140407
6.66647203427294 2.47795968601955 0.145149526080190
5.38078600898929 0.955994779697446 2.73971440256673
7.85782712137772 5.17143848560001 4.00349773128563
9.23046564758936 3.30955266708388 4.15048092320572
6.77755259034986 2.96025120347589 2.82688377713802
5.09821786403006 0.782517529767210 10.6495500846742
7.67079187529908 5.06956940224793 6.64928649494308
9.18458083731596 3.50209045461125 6.77613612768742
6.76244010154060 2.74589983890257 5.44430929240476
5.44950665389154 0.966920542539209 8.01601587167447
7.86988802048238 5.15076998004085 9.40661056415874
9.16663117985135 3.48389636345682 9.42708070087099
6.88640651086495 2.88671997631065 8.17628401353590
5.26946176261382 5.23053028135099 5.34811655187771
7.78664186732093 8.69015597127789 0.903440298218661
1.01059580183435 7.75489728275491 1.41854816246793
6.99592442721226 6.75998286846219 10.7452190625640
5.99393154625416 5.99577549139206 2.74234174245466
7.51118246524232 0.712738519876966 4.29986006691458
0.941956369443313 7.69555058336439 4.20819316212407
7.91646551640831 7.65987238492906 2.91417583761050
5.22122746108516 5.01993335790266 10.8069440216839
7.48214599901283 0.682687572824068 6.79883878922217
9.63684137004541 7.70689828579618 6.68406559204385
7.25446316865664 7.03266102304729 5.40587491178052
6.02263093957684 5.92059296687515 7.93170431796695
7.63885297461284 0.773085299024976 9.40013316303421
9.67725019236891 7.74760856662539 9.75743682003555
7.55082737055699 7.75721174262872 8.28974971271940
6.95887690801458 8.73389992340629 0.279603531941116
1.33629236835607 4.53323008989554 8.01577885538311
7.90253268010656 1.07236589919052 2.07993005991487
1.44861783813715 8.46389213167564 8.01542774924086
4.86658940821504 4.68491687870952 2.44102576765333
4.72007453926599 4.90099934058279 8.16369585729466
7.58154088442466 8.02627702394673 1.87629516058695
6.71518628355395 8.81408822160082 8.10666419654564
==================================================
Total energy (eV)
--------------------------------------------------
-741.812598895896
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.372446782534250 0.286400143447612 0.329794953566507
0.744672759895063 0.952417367994851 3.906022080880084E-002
0.306599025344830 -1.62037868380138 0.563897137403990
1.60676599458130 0.311207803078578 0.244330253820167
-1.24727635671675 1.33833478178474 0.988143167083840
-0.818245491728672 -1.76252511339306 0.735678406068174
-1.43491965806440 0.813415520811103 -1.90132685136182
-0.332471263221801 1.39968318659491 0.596963323604960
0.517281861278544 0.445523567576198 0.959594317650086
-1.13000161234700 0.717095696696902 0.805760475690762
-0.607413490521238 1.10261918821553 0.240140772170702
1.19872995834228 1.23082133228084 1.74527691116529
0.353422133896867 1.17354330569111 0.172378384102397
-0.129067473390058 1.52612092015795 -1.94204600923625
1.49337340383071 2.46169748188427 -1.26004121504063
-0.846376776129871 1.24843043099961 1.03027799942835
-1.48255148472610 -0.787242439654582 -0.459996461760994
1.31638986009715 -0.338672514670186 1.591981453920276E-002
-9.739806353729213E-002 -0.888686296934506 -1.83203256923549
0.231622557337404 0.935616618257619 -1.11325191669120
0.978795966978224 1.02303253148143 -0.747999064685609
-1.07523937334829 -1.03111202348275 1.52539648897955
-0.835464502395042 0.203334778508676 1.16649447262143
1.10934019995591 -1.12465061161764 -0.834910986809662
-1.01620047075485 -0.323325680895061 -1.59515378941268
1.54961187927175 1.62656693068763 -0.354110014149342
2.899738645656275E-002 -2.29609577622216 1.22848875967491
-1.25648903135089 0.714922992409072 -0.196063240316630
0.533163747686507 4.281173385176740E-002 -1.13017286810294
0.646129364850231 1.19648654514284 -0.831921863262550
-1.05296951999005 1.37808596577733 -0.418351975768446
0.832765571830666 -0.459757052194616 2.12744603108481
-1.56048250140989 -1.44267449996845 -0.432573064804259
0.187027528764670 -0.875579667508793 -0.772938578851408
-0.188496557587603 0.127125372573282 -3.730429821830415E-002
0.144341414616214 0.657593013789951 -1.10301819111096
-0.642264082131780 -0.148611956848095 0.986387081272712
-7.490198169125438E-002 0.873278345065685 -0.589756535215895
0.645713355726889 -0.855903882708770 -0.118404830603656
-1.15664001528103 -0.954234427123442 -0.455774470245881
0.579931583065687 0.551895955411410 0.588846267933840
-7.024922583319325E-002 -0.919094682155399 1.80588839470498
2.00771790658248 -1.08418838202958 -0.437894773987879
1.11388003489771 1.00076800085944 -0.964347268463586
1.13446671138659 1.11468451472358 -1.00900652984644
-1.294870847193733E-003 -0.359154586198648 0.222017739442235
1.46022065255779 -1.60299975608126 1.87581793716716
-1.08959978013671 -0.702027107898739 0.334021242499442
-0.925909416250001 -0.262188981084612 0.273498201473405
-0.166073212075011 -6.541926350102961E-002 0.468810416942267
-0.472633308181581 4.213055637723370E-002 -0.957899606861410
0.209836398117934 0.563228859652752 0.929694772651021
-0.198184833861521 -0.685687976078405 -1.19144065937111
1.76772271774310 -1.77929809569237 -0.244469304789465
-1.64582063824795 0.312145201734271 -0.594144235937611
-0.869180399193543 -0.454207601255918 -0.241526717859048
1.87646231262350 0.559840230016500 0.556855675251675
8.057391671426581E-002 -0.634478071387068 1.26228732554072
0.417591566023760 -0.593572601438557 1.96893070070297
-1.03976347313726 -0.929765979182146 1.01732233162944
1.24801888096938 -1.55473466097747 -0.782617732616807
0.173877067979375 -0.787327264721832 -1.04163448115167
-0.688423009872897 -5.190189007306593E-002 -4.759161531115101E-002
-0.458174610995408 -1.73912891975065 0.657701259580104
-2.850878148957014E-002 -7.609000347687717E-002 0.554355375577963
-7.393816363868513E-002 0.458542846885094 0.143425193816949
0.330935064965963 -8.071062991330027E-002 0.461869806126469
-0.793641211204539 -6.409245501986986E-002 1.22163129048739
0.779764672623367 1.53154577138224 -0.874219894649467
0.971238417124733 -1.76250446749236 0.232876472355278
-1.69154037522090 1.48925212201496 -0.188951594660490
-0.151430643657257 -1.45074862561277 -0.103170724274170
-0.407555863688676 0.808470498931166 -0.867644360466273
6.182560256018050E-002 -1.04015213264427 3.183610221847437E-002
1.13734397530775 -0.351168851945658 0.750752859858738
0.109475162407681 0.314610804494297 -0.939133002831905
-3.930547793644393E-002 4.836060668516357E-002 0.614559870760717
-1.67467958079635 0.631099574065414 -2.21511125447381
1.91038606023641 -1.01523798869046 1.68077452983347
-0.855916568825153 -0.137145012518815 -0.983919918944234
0.658009835095487 -0.396861304854723 0.171712916343333
-0.741184753882467 0.152859245805778 -1.13878041281978
-3.593192311446018E-002 0.367744289426385 -4.443510260026953E-002
-0.993866308458055 0.160006966963161 7.484569180231528E-002
1.11738197207736 0.143117362680295 0.209638833019608
0.483254805366873 0.418147460959835 -0.268047048219346
-0.601864292016339 1.63246982662378 -2.54196213710145
0.445916045099494 0.410661292783493 -0.189970063142653
-0.911351449244098 -0.413811573125278 -0.563816965774179
0.419460966200212 0.397568506010974 5.167614897707753E-003
0.155236037784285 -1.21695890462557 0.490257409823033
-1.16844916111993 -0.218264328815356 0.418223313527316
-0.591090103425148 -0.334891223056317 3.344712034836225E-002
-0.446381129644263 0.144937349452803 0.835170917844457
0.404639689127632 -1.34131989462241 0.611658062289004
4.896236025306591E-002 9.562561738933022E-002 -0.156734352187206
0.938984850340734 7.812255633090801E-002 0.742327531012168
-0.255742138023677 0.575597786395563 7.941756434255404E-002
-0.345903580960031 0.130158868277979 -0.452354765943469
-5.267681446409379E-002 0.394017429055110 -0.128027197796706
-0.539214463134953 -0.503823527188866 0.305949840104934
0.212925706195327 0.269320889607163 -7.513064876858688E-002
0.491593458474180 -3.690943691687283E-002 0.115087560803615
0.216536599291540 0.972443019977118 0.124742111647669
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.0834451648030 -4.61740938064935 -27.5527857161244
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.75820515864719 -0.925266497885681 -17.2830944906592
**************************************************
Configuration num. 545
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156262251569161
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00900276254284 0.289256676926482 0.150679801899168
0.821938410940134 8.92504004868064 7.781061964876322E-002
6.325719302800900E-002 6.856068304902752E-002 10.7038568687896
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79756026980105 3.97791519760744 10.6953754839181
1.59218935715805 1.65046540315463 1.31278582283605
3.67236813465024 3.87064581263895 2.62422989057143
1.57262582466911 1.76764724495506 3.98508952710005
4.06810001409818 4.08208563190367 5.30475065251392
1.69949897207665 1.97778332226728 6.72043996964886
3.83903915404098 3.86520118398774 8.04639512949070
1.60191233155336 1.81471771076094 9.33018691796471
4.55408134006895 8.64963234225536 10.5997877275490
2.02933544479117 6.23176584487639 1.36069093897963
4.26114108878711 8.13829520781827 2.61458502892878
1.94106160129700 6.25301216217062 4.02913481059818
4.63086442068335 8.79025255946656 5.31164117845217
1.99500687628606 6.15810080035859 6.48185020825336
4.10557786172049 8.18472042144256 7.85990385718847
1.92774135078050 6.20847792397753 9.37130349655571
8.79947715964536 4.52699941023520 10.7740933779202
5.82964488131086 2.04789637870804 1.42052864809386
8.13630770816184 3.95476607151457 2.77341831449213
5.95558255417627 1.94645100267108 4.07844971195523
8.75921660640952 4.47593963458340 5.36328668501229
6.12088843382118 1.92380397418259 6.69886668652791
8.16190620415064 3.96853825589609 8.10042686095511
6.09205069500931 1.88082033738407 9.47796179817294
9.36838723264556 8.83592946914046 10.8941283488557
6.08655712666713 5.75301140540048 1.12910443366278
9.20604257008460 8.96528845101228 3.03503011307669
6.98287663083562 6.71997029211575 3.81541524004818
9.37144083574670 9.04146839081550 5.58802479172161
6.23262586851837 6.12494228777788 6.31866871101407
9.05838769194881 8.63810153590695 8.24195328183664
6.79955095880476 6.62729286786978 9.12414012914812
0.719912523156509 1.01132844891822 5.39904912254959
2.80355362796671 4.60997596886058 1.31292442947270
4.32514394663131 2.80888386756516 1.26951640996966
2.35567876999757 2.54774926662480 10.6656719909268
0.691130574416408 1.02153217244495 2.71280446695347
3.09304352053710 4.80772840076946 4.09394965973098
4.60474612612877 3.04785593830533 3.99888913727962
2.35443801067966 2.52145896475884 2.60497844363051
0.646859066959814 0.948849155169000 10.6630604350898
3.10444297287950 4.79406898924232 6.66795074355046
4.59127371572573 3.07938001068760 6.73234756395639
2.33293147143370 2.66375688685986 5.25956812722373
0.907573678447864 1.30240705634564 7.95307708218921
2.99700356842129 4.73462666985857 9.46265232189549
4.65849687353352 2.91981826769648 9.41816486819483
2.48718057775346 2.76145308678839 8.07579597057521
0.959349131568576 5.34168593204758 5.23704960654039
2.75745623576082 0.302948752050519 1.31742039614573
5.05147364865158 7.58078202630955 1.16205460062045
2.89670624283478 6.84531494838335 10.6980558185800
1.15370605386867 5.62309991710618 2.62420196147658
2.84373844797592 0.383383283142166 4.06762231297461
5.30804550920998 7.92779703701100 3.93466318284996
3.06287036069954 6.97092468504600 2.74068235423588
0.955767820072066 5.46017197816378 10.6585760443018
2.92875645654802 0.493811927151062 6.74090259518006
5.00081539152827 7.55253540752290 6.55777983490134
2.83114249541643 6.90464894325641 5.33093425905696
1.20784594834148 5.37182107331918 7.95080652408431
2.78055543443780 0.353173600922128 9.28206073776182
5.11840182436288 7.65400920189362 9.24918810975231
2.90246059885833 6.91351383982655 8.04798395034696
5.18452369783040 0.920592538270321 5.41365984553974
7.62394693345394 4.97047693209389 1.35262584752673
9.29035677206520 3.40144878580046 1.46532769363323
6.69766886704872 2.61901140915176 0.181047774725466
5.39039834098459 1.09831009722605 2.64480466622793
7.84486886925712 5.12583449240855 4.00189061334352
9.10757893689958 3.40324583645287 4.09413885241911
6.76823798711081 2.91535359875140 2.73391161702681
5.11949405304565 0.835920399917943 10.6378782675838
7.71217442311347 4.92446500151866 6.60773246734935
9.25414586701485 3.41397819050245 6.76704423118789
6.77159832126593 2.77362629798793 5.37625281165804
5.49253339744408 0.947975574229292 7.98692945910021
7.82092732287571 5.17838254034252 9.23469040199320
9.24704376661182 3.42521875279784 9.46393020778996
6.83863767839286 2.87742647602792 8.12947991196020
5.29597612292083 5.25133821554125 5.31285656775291
7.78892754308040 8.57364895865302 0.782290935607195
0.966421153659216 7.77566679061959 1.44023981261240
6.83761470091257 6.67127532624915 10.6978417846603
6.03764605611635 5.98058212820720 2.75488205131831
7.53500934613951 0.790659450108419 4.23483236558698
0.968184433104769 7.80249831710520 4.11588215571129
7.94389953863381 7.70860963693789 2.90349580540371
5.06961173477630 4.94872401590735 0.125024176372796
7.52686984238183 0.731519477865931 6.69714336816374
9.64839739494785 7.63702534040377 6.68109668534828
7.17157594039254 7.10466020746360 5.38652694398479
6.08432172942239 5.86137732379573 7.87680794572101
7.59721273689342 0.784722629082402 9.43618866040668
9.61132263099279 7.70730933653105 9.69715049479782
7.61757963600613 7.81088939859839 8.27308833525447
6.99136723519780 8.71816185777061 0.215519498026801
1.59751440333550 4.48882503970698 7.83574875668088
7.80570999466057 1.00136468310215 1.92681241637402
1.40403022154471 8.60416592954837 8.08181841656547
4.75433799093911 4.74261487230268 2.55028375764749
4.66701804029280 4.91200248786436 8.27231592390519
7.68995047258135 8.02120544927298 1.66525552006123
6.70105361688339 8.92483341284197 8.13897321654112
==================================================
Total energy (eV)
--------------------------------------------------
-741.669444290794
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.57068777930377 -0.964506079709627 0.573581479112842
-1.12345240408250 0.788191274574724 9.603719087893064E-002
-1.01440906954285 -1.14537426283222 0.849076343344138
0.191164282004911 0.139267940651812 1.02077587974715
-9.894962240886875E-003 0.626470085383092 1.09890467642033
-1.10671858276556 -0.317190334498210 -1.65925602567271
0.308353995367045 -0.514769947630125 0.827507604301030
-0.287715383172816 -0.108438866374868 8.952365950190444E-003
1.04055986902930 -0.358298849975621 0.536630669794468
-0.453838183667099 -0.294408903277548 0.193192652021107
-0.107541240197219 0.264369045331012 0.120857001215127
0.874998868392235 -0.745804653534440 -2.07429847453055
2.80594249050627 -0.695558423189658 1.68339729022891
-0.885894391941880 0.102199163349740 3.21521419883628
-0.587544149828824 -1.79230408548503 3.66883632582794
1.81419263413337 -0.494867093189500 1.49849523793412
1.02760079642041 -0.123702204043403 0.383957988179321
-1.08401427595587 0.723329809202984 0.240865981936463
0.792786588978036 -0.552991342178164 -1.44621662110596
1.15381743500403 -0.665817570169326 0.281735438786289
-0.179371782609148 -0.698024661826980 0.936619669971703
4.184202074014442E-002 0.387439157812690 -1.14361764455227
0.232449732862379 -0.594294339611099 -1.90924584825348
-0.325132344786802 0.284918181363361 -7.444588995293711E-003
0.748984781274369 1.66527327359990 -0.538485024869809
-2.22324117839680 -7.845883069963198E-002 0.426414610120730
-1.02757503255913 1.829192525709844E-002 -2.21457128654248
0.271681434928438 1.13060498858345 -0.858144390827488
-0.778057921883241 -0.449192049272050 0.657105856584079
-0.445259308286821 -0.801624750009805 0.280955789536917
-1.32633949979637 0.280327504417849 -1.08137762680751
-1.09565135392272 -3.890373146913363E-002 -1.96700524077834
1.14947130324020 -6.725275156513312E-002 -0.462357182962825
0.709607353608912 0.163923230114578 -0.316086233877728
0.503343446944799 0.967169004603205 0.416574742336409
0.120833595962665 -0.350248507296463 -7.322817936724174E-002
0.615727599097573 -1.03664694722686 2.609781639031371E-002
-0.476768580233774 -0.817849443497635 -1.49647337573028
-0.595400400971842 -0.138128125707845 0.955135123156077
0.767433674977252 0.711491570537484 1.78000884879035
0.625346816241028 4.175669535105885E-002 0.196582743340885
-0.641446005091215 -0.274330625450864 -1.43605562407849
1.45892302806241 -1.36757841644634 -1.64264140153313
0.367386917424930 -0.542239714083663 0.900695194867107
-1.14608164989678 0.144399306345326 0.598562515676445
-1.29477999165616 -0.207981519643631 -0.603764404170008
-0.976252698165946 0.649732168649787 -0.116507338349333
1.22913127345515 1.14743724862086 -0.651652693641650
0.634850383643596 0.322473399633964 4.370934216727973E-002
-0.162959730494989 0.680966829688724 -0.387091406149115
-0.265704862639191 -0.366053175542206 1.70958679892893
-0.786590694593606 1.02527404680961 -0.570878969217486
-0.526650182727928 0.306598398285246 1.97394137911324
-3.06518367819914 1.95374521753850 -2.27928860456175
0.988253247677652 -1.43055724455702 -0.104739369610787
-0.214658634523790 0.139540114527200 -0.574815226014395
-0.885839045686291 -1.08730012092418 0.483601149490232
-0.256429517739406 0.729354520213341 -1.88251908987171
0.345233725559868 0.869977434973846 -0.911551724953836
0.273703226586805 0.478953099924023 -0.887055792324445
-1.35035489770356 0.871390825865377 -0.273872183971754
-0.910676796718743 0.878314108200318 -0.157602301704699
0.661440102210898 0.429723070119006 -0.861498948974685
-4.487364632310965E-002 1.58226210349631 -0.904182744960855
3.149903010155135E-002 0.511222719180461 -0.643845588823167
0.951691365328739 -1.72447182987646 -0.239763924411588
-1.57486948576284 0.582197504860880 -0.136398760913514
0.332839006689472 -0.894285491987679 -1.19567002195388
0.144249118972664 -1.18425076823290 1.26008569478933
-0.771896963990231 1.51770391404811 -4.414701642488237E-002
1.67315197024087 -1.76299612777817 4.074760296884435E-002
0.923133083198119 0.823976195045327 -7.678425175385930E-003
0.253572303439009 -5.718449945069676E-002 -0.647878616150143
-0.740764756351110 0.853572355525611 -0.351150382342231
0.750711209217997 0.751360807066136 0.353466092382850
-1.34226077580600 -0.559217616170664 0.246095758960394
-0.926124395309813 1.07039675431216 1.06498058838845
1.13626986641341 -0.847932837220419 1.40099018361397
-0.904563834891587 0.895883567932415 0.619442233320307
0.757700516925925 7.727817648400812E-002 -0.279828892631611
0.388341657294024 -0.172324513666480 0.509647265162995
-8.628108331618924E-002 -0.484938743793982 -0.716164663599856
0.466882617988973 -4.223695033112680E-002 -0.547419751125753
1.82801214208276 1.87949351108134 -1.01012194026722
-0.467111048304794 0.190991498438669 -1.51098696510117
0.115752985924669 -0.202896164292311 0.329782681998660
0.416176390614891 -0.551311975991615 -0.140016777625839
-0.757975902821906 -0.777438452712056 0.570122797865301
0.469582652121266 0.106692669545772 1.12148368744388
0.289896119103016 -0.335081249377765 1.40189830602994
-0.128654155083549 1.22898427954861 -0.511234962611311
0.105015490954552 -0.238425034516020 0.229037059332690
-0.134704377714388 0.979398764447685 0.915285888033459
8.090193646249265E-003 0.774250559210142 0.132658537639982
0.973537405710932 -1.00686448604762 0.245720345904641
-1.61286688385863 -1.76232591991078 0.550091063788795
-0.761927584337527 0.191663082665953 6.342752340958589E-002
-2.825711868954707E-002 -0.823342595985205 0.511742786978184
0.182876457726125 -0.277365400366295 0.431940352889683
0.443102648284370 -0.302327285810447 -0.389039353770432
0.509409223896070 0.229250907971702 -0.382928992407666
1.24755983347378 0.754655790017010 -0.110291063823666
-0.320859897646178 -0.442402993479656 1.05029782070875
0.496767553888475 -0.345468230049781 -0.339569969710241
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.45377958747328 3.36700184087402 -21.5220310463061
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.26781344305175 -11.2630034202867 -28.0073342645189
**************************************************
Configuration num. 546
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156262251569161
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00975429570060 0.281701751886452 0.120132700091493
0.822928296945199 8.93584473151860 7.693580046658990E-002
6.324292365376340E-002 6.854521732887839E-002 10.7014423237833
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87757600607131 4.03486824205635 10.6771720005796
1.49069442642353 1.61983855333407 1.31340676427295
3.62823966163181 3.78179156702620 2.64484723901295
1.66868459141434 1.73721904334468 4.00876572984603
4.09218976546305 4.14717642177897 5.28188876710946
1.67726336435330 1.93947729782169 6.61403816966764
3.84059938879850 3.93748024430986 8.00238782757846
1.59426928748518 1.93695805700176 9.31281991062188
4.61147677346290 8.64590000819411 10.5990314818545
1.99558626894487 6.25490831899383 1.37243675771765
4.15883463956972 8.17355402281517 2.55003285175577
1.96588975152153 6.28134628187160 3.98318723285591
4.75557783077513 8.83423262231051 5.31098834463120
1.95144681284216 6.14646413107851 6.55510202806680
4.14473047373180 8.18849037906985 7.96269577727289
1.98177418232579 6.20870478571331 9.38354116182065
8.88799755908803 4.52992112405818 10.7811492339900
5.84528353111754 2.15633486911561 1.45609972513317
8.19236325227229 4.00227450888401 2.67059008293829
6.04488162227228 1.99037207974616 4.01163036843403
8.81389634893658 4.41613345338354 5.32177235799515
6.09096949251026 1.99388963260673 6.59761735404010
8.17723080932950 3.91232423038542 8.02486229102684
6.16941643077255 1.88528783037505 9.51354359032982
9.40947521917791 8.84751854407709 10.8025702400776
6.07130176093533 5.78372058553831 1.08476123654365
9.14018705460131 8.93151015394860 2.96604086667597
6.99406429063397 6.72343535659289 3.74231432505276
9.44679184493505 9.02433325212370 5.60547065096443
6.25018626791326 6.09555359621107 6.30158196503374
8.94670124376336 8.71865506963375 8.13366983095606
6.69687817575688 6.61353344305676 9.08848396183737
0.820769230666187 0.981433169173951 5.47439494093306
2.80595227333277 4.65411859763354 1.29306870667578
4.32824991276785 2.85280694065600 1.23412233817267
2.39455523776385 2.47063709215970 10.6990552408327
0.664222772984889 0.911117665752695 2.71903319079279
3.17586751256539 4.83412618710528 3.96524890159371
4.54129858452907 3.02365380234738 3.97243625152869
2.33664515813754 2.53795133265792 2.66277053419060
0.662285306766219 0.924456402666853 10.6837186427651
3.03587968228280 4.74390111086004 6.64326060451340
4.68468674198584 3.10199128230523 6.57951602477498
2.39825591018484 2.67740011375894 5.28232067445875
0.894635060220281 1.30982060795268 7.98649685594298
2.89693710222963 4.69728981737314 9.40920221460230
4.65003767681583 2.89141488732977 9.35257993732373
2.54952816412175 2.83467663935595 8.02377755119427
0.959004654758211 5.38924755726449 5.30520768101179
2.72010428998121 0.307669989160730 1.20348376745139
5.01574295897142 7.53026326106249 1.22894606722614
2.81448007622193 7.02762873317495 10.6781499212906
1.02179007758609 5.65179518643794 2.74694385246183
2.68991402955917 0.441462190364835 3.92023024126590
5.21261818016339 7.83157510399522 3.90609099533262
3.01881785776057 6.96622643305158 2.76418860164821
0.944582404874392 5.45463831020883 10.7177357722133
2.96310397261206 0.558195183606517 6.55235988970945
5.10475876779617 7.58710064939917 6.51757424992479
2.80112434430021 6.89526753228601 5.28140029724362
1.18852911709816 5.39246636593549 7.92345771293134
2.80280019518883 0.345100475195820 9.22889025946615
5.18023762669671 7.69353786986987 9.18539325483392
2.97449298979746 6.93083352197670 8.04475494929296
5.24439008794962 0.981940583545974 5.24064863987819
7.62854533906544 4.92745595333735 1.33743656666796
9.18764353826797 3.45956698576986 1.45651878017253
6.73145546103613 2.67504892067705 0.113031765606234
5.44619628378930 1.04620222607504 2.69766330602780
7.80878554054369 5.15310863667665 3.98317495465276
9.16942992139378 3.34630274417579 4.06383582325205
6.79342356735002 2.92445806330627 2.66996101423139
5.16353535188673 0.779444716787353 10.5433586702472
7.67397908495372 4.87536828816885 6.54361805199570
9.31733601107093 3.46792216611064 6.78311887974542
6.74702411640872 2.78645001592913 5.29317448430865
5.53908650152101 0.963378494299572 8.01265857121582
7.97593425876543 5.14723961287802 9.30070284778182
9.26724650488332 3.44345588507723 9.44557898439198
6.87658863288389 2.93211469534744 8.01237458662106
5.32642414683205 5.23298645487106 5.29536129301279
7.78644447095219 8.49671283243883 0.681880450242507
0.885852551403369 7.73694475058022 1.39978533520311
6.86580196202671 6.82277922441167 10.6853708430040
6.08536012606383 6.02190735995231 2.66495811867188
7.60630481457680 0.848938299385918 4.26112652083490
0.985394627031281 7.77266459268297 4.09909493402592
7.90896108532094 7.71391390011098 2.91995483233340
5.17764796092855 5.05008532474385 10.8043503442977
7.62005027501962 0.835595379738682 6.72930619316550
9.60768970024183 7.76486490199111 6.62073494046331
7.19167146296186 7.13563373020233 5.32788957882529
6.08667506829963 5.94272377162775 7.80666731431980
7.59378298719253 0.912071595303012 9.41274691792188
9.61086436857315 7.68890627403024 9.60134144946730
7.53639897823819 7.76474034894271 8.22530970539143
6.74769909422167 8.88346872089579 0.356750960011374
1.40553789829112 4.48030844488638 7.99000919239484
7.66154788024450 1.09491690918281 2.03573009604307
1.33846485363992 8.71285185772922 8.08526115227100
4.88550704026604 4.55907099172144 2.45576029776243
4.92254507343230 4.75077259987730 8.16009091101940
7.70183707124304 7.82093214383230 1.54045471233543
6.76310306414521 8.82634595298083 8.09885052692661
==================================================
Total energy (eV)
--------------------------------------------------
-740.512701338415
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.122073178908564 -1.75066317280430 -0.282223780149038
0.166385211644832 0.361056716103894 0.549075825825246
1.13010330536995 1.15755195388514 0.363925603937925
-1.89628331435182 0.589914429372245 0.398265363817383
-0.527287119395710 -0.777811542844682 -0.122834987878413
0.108350049986928 -0.274200017219470 2.64630319091388
0.319733040672065 -2.38883638127590 -0.429627115607736
0.400618468230947 -0.725106495327535 -0.933811828822416
-0.794558181140919 0.160287708434866 -0.181411489012398
-1.67004462290878 -0.529610742230120 0.963584332535983
0.359957407592341 0.465283411255742 2.59452013612795
-0.258855434192650 -0.818321132435892 0.569680925064858
-0.360400374678022 -0.715434659107089 -1.45787515285612
0.687970585275687 1.13045246727543 -1.33882322769529
-0.976173681654556 1.10061063889242 -1.84392916023099
-0.344692243195752 1.14097046864791 0.997633396992565
-1.99710673595869 -1.979559426581068E-002 -1.02695991331552
-2.250297216737046E-002 -0.750615996637724 0.367304473294289
-0.747499626099030 0.374238804614877 2.53432336757853
-0.100494629732671 -1.40800827553226 0.435641612143591
-0.935912282003027 1.43744007289435 0.869793120941725
-0.125864928745477 -0.643613246627635 1.19400973432133
0.195066205667177 1.51512863129004 -0.284039248420821
-1.51442541024733 0.192016846000334 -3.19503754804750
-2.01779298821839 0.137081176058277 -0.374253834532379
0.625401738857513 1.33058647972507 0.499544235850065
-0.668307181976690 0.430149049295289 0.111517867725813
-0.206336208466312 0.421620797411934 2.02303906567521
-1.60957219268976 1.47995784103767 -2.34648203607450
1.27377022937780 1.03168962231394 -3.96842170312064
0.513300658710221 -0.130272969937905 0.423545596712210
1.72529994349552 0.605220100183534 1.30413806192030
-0.188700660027805 -1.811059945880767E-002 -1.62046207626702
1.03226714839082 6.877382282102448E-002 -0.154010823089208
0.763710335483079 -0.633940893774975 0.110665225820966
-0.798168658838149 0.806723375461505 -0.208884880671774
1.65408796581071 1.28621727210304 -0.950546568902430
-1.46166927860339 -0.302583869299692 0.365922785878716
0.656456645887084 -0.388587284655069 0.724324200281877
5.038151275502250E-002 0.455160569607183 -0.921928631294517
9.061743247243534E-002 0.687007912218394 -7.957787219789887E-002
0.957104498322379 0.638390523309462 -1.24234999247624
-0.239576985698406 -0.528322587748832 0.774060054134241
-0.523095357299058 -0.363274767674962 -0.540879172462595
1.08418989601479 1.90723986895792 -0.807861291715387
1.35701257446566 0.504740646437369 0.727634971477605
-0.564340941730048 1.30293429707044 1.28763437100997
-0.874982104865449 -1.20558797326792 -0.400966483378673
-2.620951381699859E-002 -0.923459540768295 -0.550382759691432
0.697752675035076 -0.153805447835464 0.917741438162357
-0.548827575949634 0.813180230023009 -0.902289877808801
-0.153484144777787 -1.27227576744517 -6.548122076110562E-002
1.43755310657905 5.354990412224326E-003 -1.61716036745121
3.05086089683817 -2.08782143167509 0.536144270775761
-0.266971006522215 0.851088280706683 4.828160423736786E-002
-0.341381704913533 0.358425492505428 -2.35628982794260
1.29532098444852 0.726335975273053 0.182454537535572
0.539814995759928 -1.49586204716069 1.64097267703648
-1.08117781277343 1.71360976560493 0.476708445552284
0.237017205473119 -0.276397472141265 2.14453611794684
-1.42211361719524 3.26999112898862 1.06411137377193
0.126032402773415 0.192191558287720 0.301822370462812
0.658724003275892 -0.735099720360857 1.15952482579534
-1.10535620751542 0.480185734729199 -0.736791817614915
-0.372421936383474 -0.645319950166605 1.25501981717649
-0.430662591826165 0.388749951485558 -1.79737457056762
2.29554485893709 -2.30467346030266 -1.03572564626898
-0.959886858550062 -1.04053418921849 1.30742900856476
4.906774195859995E-002 1.09182057644016 -1.88345268957998
0.808279678417543 -1.10472174617564 -0.490617598921872
0.309391767339916 -0.297520178134975 -0.332309051598625
1.08914533079210 1.56999752868027 0.663249356016513
-0.583489034444734 -4.287599006378423E-002 0.907540643085404
-1.970990574548460E-002 0.823970640240959 -0.130959975610533
0.718817963702554 3.020491953256220E-003 -0.698486700620473
0.318951749554603 0.774812897603040 0.271611345037150
-0.322254267685404 0.380615233377245 -0.788678755342659
-2.02303324525270 0.487749846429908 -0.863260907930000
0.769222731487357 -0.553156174951554 1.01467268796978
-0.453927868444769 -0.701593733300815 0.775850357548116
0.189485914847842 0.431153718455225 0.310871795073236
0.176873883541857 0.329154680400289 0.892523142003877
1.06673556782712 5.899881943111782E-002 0.249926132822980
-0.317345615792541 -1.85395082123817 -1.29769485720505
-1.15398694090414 -0.426774791159922 -0.764485623548637
0.646950095884603 -1.32110699559861 -0.313429187549952
-0.695400911617470 1.04437307297417 -0.207092314616365
0.227451760627862 0.467895682554092 -1.06634034122699
-0.569055066519317 -0.182884850249289 -0.722843119456571
-0.825662234284912 -0.422393887017999 0.132217583092789
0.795149171298784 -2.01169715256993 1.27558970145858
-0.725179453900937 -1.25477253744510 0.585159376114292
-0.655967446598912 -1.25941123291668 3.24149370506576
0.871516094016467 -1.23892288677234 -0.208123414231228
0.824911672047144 -0.625373058279557 0.650563806996719
0.217982685904379 0.586724062464839 0.108700873923534
1.80514404823674 -0.165267968182209 9.465209514807744E-003
0.718759715776112 -2.38066527481912 -9.007148356583231E-002
0.516579345389833 -1.09454486264519 -0.409734440517320
-0.757461018402473 -0.929989051235767 -0.279001182871502
-0.742983777131531 -3.056861862968365E-002 -0.272373781780439
0.261106628643754 0.933581746933275 0.349352858036252
0.424992803924910 1.55372996595618 -0.550162066738987
-0.202676287780356 1.16273369065634 -0.190357703978490
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.4279951583867 1.56235790825916 -32.6031126000446
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.0345938751897 0.661490798156000 -5.50820853612647
**************************************************
Configuration num. 547
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156262251569161
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01991935320014 0.279767990233200 0.103821207995272
0.824002571619381 8.94747865351547 7.757588914902558E-002
6.320519457754278E-002 6.850432504275944E-002 10.6950581228362
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91122702779456 4.00521469421827 10.6645101426389
1.51608456484447 1.64946213236440 1.29046477337459
3.59554887067706 3.79714711047572 2.66922446721667
1.63422348744002 1.60855590148786 4.02669237840112
4.04353023538181 4.11531135365459 5.22837660103145
1.80556843548072 1.99781089839793 6.69309788049911
3.90768283827148 3.87958131628607 8.03112730459441
1.58718186161842 2.01586076199239 9.25620100583243
4.56302489319172 8.69614601996061 10.6321182125263
1.83607406584418 6.25913174861049 1.42420604312535
4.08138697376919 8.21239585069953 2.65792727917914
1.99821631548468 6.21756470302304 4.06004566689501
4.73970113301952 8.72357241812920 5.28054188135140
1.97599039586470 6.16187293749813 6.57645601355801
4.11725888696320 8.23746451764123 7.99838240975706
1.99530918158078 6.21065416164198 9.46110426744793
8.87466903505753 4.59523784518930 10.7196800106170
5.84129150744213 2.26914900406936 1.47525969361342
8.23695274895475 3.97558459882896 2.67218765477642
6.06650297856113 1.95179340514956 4.04553625361676
8.84321267224965 4.48245966265912 5.32779794630614
6.09914494805840 1.96961959437334 6.58949182590357
8.17738652528019 4.02350262184349 7.95790152843305
6.19829789646191 1.84545718707864 9.33578461477126
9.41822957430124 8.87335783519618 10.6970923325020
6.09165951065471 5.83465468026460 1.07162095178261
9.14068125379380 8.91031543386383 2.92468267312815
6.98285759780102 6.73413575203095 3.74389047550677
9.46678203950038 9.04617054875367 5.55063991304071
6.36004190004426 6.03139312333569 6.26092246087184
8.94063967165108 8.68697332740907 8.06038249945150
6.73913711809835 6.68552833834723 9.11692309795443
0.873117818287969 0.964608805192945 5.38732739910540
2.85313711209012 4.64168811644180 1.29941649436629
4.28484379095024 2.75790725183306 1.20710195499045
2.41848106588927 2.50470371183594 10.5983921765288
0.705004058087143 1.02781344425212 2.64644782987202
3.05356378739009 4.76455744801524 3.99887991051928
4.56631668333001 2.97752016239671 3.93073142409964
2.37791400895290 2.51317255163543 2.70038747448367
0.617031347295021 0.999651443620387 10.5670229734938
3.10989843183671 4.77991585771793 6.50847303087144
4.68392851771134 3.08830417457142 6.61337272501230
2.39302243328991 2.60353361874241 5.21181784247968
0.911942965457876 1.34091265830079 7.91718980407798
2.91152692013907 4.67101490731289 9.45395641162075
4.56265652546605 2.98811360537392 9.38582787528249
2.57219112222090 2.85017450670109 7.90859306094405
0.956964681600965 5.41336689760906 5.17842502793884
2.73894911284848 0.318828246261568 1.24533988885177
4.87860942420519 7.51857655632919 1.17724869048026
2.77052867317310 6.96997009121631 10.6811529166191
1.03304435856505 5.72658047875165 2.73694452907503
2.83551841963027 0.303280619986212 3.95420320457780
5.21190200971256 7.81004883771513 3.89038880368209
2.97977295672176 6.97441019048578 2.64985350870200
0.832114185619631 5.50311405138113 0.109054432745138
3.00405024498188 0.515628284449816 6.63201028053548
5.10768896170097 7.69509097323086 6.56063483431678
2.86041918331767 6.81986265094598 5.34810554374074
1.10099049657621 5.49168385319248 7.99004719453730
2.87825775392287 0.374833814415092 9.19303924893698
5.30322657616356 7.71924735192269 9.23493725935129
2.88063932361760 7.05771997121964 8.00508423724005
5.21257173578052 0.968628763744622 5.26793482625841
7.67958698902930 4.95080973424726 1.26864673838216
9.29360443337563 3.36994208022943 1.37668711520132
6.67576173727881 2.52276327688105 0.125901585851425
5.54431524763789 1.10953493612218 2.57279750494344
7.90925124378059 5.15530351759879 3.93684622062641
9.17590021368988 3.33789104168857 3.99155237506706
6.88940917607160 3.01307862692897 2.68971003866419
5.15916533165272 0.774341121355518 10.5120212796601
7.75876141228146 5.04656623340098 6.54637404673866
9.32091886749518 3.49271272754561 6.70693418863141
6.74239311068392 2.82082613679172 5.25981631835560
5.54678726115346 0.992417255877037 7.86815945589385
7.91353040502003 5.16883630943563 9.24028488223645
9.34069749991981 3.47682745810895 9.42969127839008
6.80997528031552 3.02460374027696 7.98601153662528
5.41882222526274 5.14961931408427 5.30043966855549
7.80983088436594 8.50198006182450 0.600847157712125
0.933547572922586 7.78279079295836 1.40513075162311
6.86449543994833 6.71632510266741 10.6906593058723
6.05029546767066 5.94281831428475 2.64648966136835
7.69200395082001 0.778341575678914 4.23749311942554
0.893655994557409 7.78432951285365 4.09860706875300
7.84891243611492 7.79680025045244 2.83555204867919
5.23105019115665 5.06013169976860 10.7321263787396
7.58730204722287 0.835075154025835 6.71898861567312
9.57090798191837 7.67189309179024 6.61196194669554
7.12795390891637 7.05544580796470 5.28400445215257
6.06496034180574 5.89888059995128 7.91096263131625
7.65905747419558 0.777540238529276 9.36140293129424
9.66629747104609 7.66366116533915 9.65266686769144
7.55679333525440 7.85432938433886 8.29310990818047
6.85414649591117 8.87218801427945 0.373099142652645
1.40510604067856 4.60772421066329 8.03307330125261
7.80750123592288 0.942839766449737 1.88646950433327
1.27750009785584 8.84345678885113 8.03412829020983
4.67741671102900 4.68015993100659 2.41492732698064
4.39304758702943 5.11090130365929 8.37095766695103
7.67202943261301 8.19530115393333 1.49003695196036
6.65422271850584 8.88192115366176 8.09864004745302
==================================================
Total energy (eV)
--------------------------------------------------
-740.298320845581
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.589370261089715 -8.358749705259388E-002 1.34649536395863
0.269045590167915 1.53472507383381 -0.724028761416365
-8.487833692517921E-002 -0.389403109139538 -1.51387475293486
2.820725782271585E-002 2.44906771125787 -1.83033202787120
1.41943239089760 -0.537621339649456 0.907418517143202
-0.676667567929629 -2.07538893623853 -2.06879412911616
0.342466840676959 -0.538555573874122 -1.28358252216891
-0.309086609064248 -1.82184538940735 0.277274486895069
1.57949252984952 -0.180868144357226 -0.200844281857341
1.80265199058478 0.123173461731169 -1.65690579985224
1.32805074533316 -1.28593288030769 -1.58697339587716
-0.560058427496548 0.538245072569382 -2.78644775177145
0.872406309418897 0.921743448888932 1.03049000026722
0.433165386507529 0.927154406752238 0.188883529770993
0.778419025221635 -0.103984576790175 -1.54325895101686
-0.153281752980238 0.853580814536325 4.842755515162345E-002
-0.737979174082697 -0.798540803729616 0.446309776800245
-3.114058345637527E-002 -0.658206912012707 -0.186223480854824
1.25980917145769 0.665508660477935 0.117777852430565
-0.398734084770294 -1.19895935635343 -1.68731877505518
-0.383643007485777 -0.766238199126623 -2.58472889306839
8.422311836062431E-002 0.418380069819877 -1.35339451631722
-4.386508358284880E-002 0.213930796232907 0.634502650208706
-1.30509342725703 -0.139784576979448 2.25841180585080
-0.496016914169819 0.920994802921973 1.54074290823949
-2.13696482678949 -1.06222263457335 1.22189422549954
0.284308812091084 0.107858585135273 -0.626098769679251
-0.321860569110532 -0.218207643604423 -3.18580128335980
-1.15683536241117 9.522273974119298E-002 -0.237917501180795
-2.42591011242935 9.838651127994764E-002 2.82858623205713
1.89279284191470 -4.170122884821959E-002 0.788083315503732
-0.246762917789009 -0.311565580671355 -0.354297704051591
-1.10586957942693 -1.11734977845665 0.643838745587946
-0.549289069857737 0.227272663132564 -0.308284030964430
1.08128414122215 1.28570537676551 0.534046493329439
-0.648568401416392 -9.010658024797101E-002 0.946121899361822
0.407917927910460 -1.91038353181712 1.11461104145144
-0.161515817597886 0.105375205529222 -0.151056879696757
0.206659767876605 0.686050750647214 1.32710237580212
0.110015672042806 -1.071862119888479E-002 -0.607954641299837
1.04465124643373 -0.229666730249137 0.915808497007730
-1.08961205172876 9.729416162123709E-002 1.23354044812492
8.028345971970229E-002 -0.115838863895000 0.671482295124286
0.373853746273914 0.177178107843062 1.09626591731260
1.09008762841049 2.09064322852743 0.352664072851632
-2.00651289688003 1.28329086394357 0.550524495237992
1.52889726602807 -0.470611063189387 -0.950842984960301
-0.356229995749768 -0.140643170374949 1.27822746970007
0.347488735659512 -0.623727619459844 2.12999819711170
-0.589119041881810 1.19424073580140 0.501972488542192
1.04858407932244 0.303054405391863 0.813004512717243
0.915512798167471 -1.922053772388950E-004 0.830783237327323
4.601146289272941E-002 -1.31591593365881 0.464228384997227
-1.65068779931226 1.40766475752528 -0.194365112243175
1.49603169084225 -0.750811954529364 4.006638522531820E-002
-0.518819348141826 1.525376265497847E-003 1.35177433802289
0.264648023500778 -1.71327685977426 -0.398198113591462
-0.877561702743732 0.400054853189791 0.261668046963551
0.327509352228679 -1.26934799646989 0.454859394633804
-7.977771875254287E-002 1.60577308816972 -0.341796079234478
0.123858290109701 1.92184462956869 -0.446056351765784
-0.797708168253518 0.181971091419153 0.715237489033019
-2.39991673865105 0.486403962564702 -0.515773946188693
-0.545731525548888 -0.749582637487766 -4.883426027491543E-002
0.344085403614699 -0.535394958790254 6.673946314780557E-003
0.296755147830975 -1.18088418009054 -4.781692982117893E-002
-0.276835286620491 0.528027166282366 -0.309967508999053
0.677172578120422 0.169139841471773 -1.44190408509371
0.165337484642222 -7.113698106767730E-002 1.28566940924505
-0.565280647526603 0.525284556598130 -1.694270756562285E-002
0.521414420396765 0.243385898122952 1.69029517683648
-1.31116265544940 -0.666849360785966 -0.141811374070459
-0.701137766563836 -2.364923084039761E-002 -0.238967613424609
0.440822236253787 -0.616040552671761 0.155268104131534
2.211629125759936E-003 0.610137198944986 0.105981823046054
0.430769919017564 -0.169727494822963 1.66610034120892
-0.857379887775716 0.386974260400922 2.08268396038935
0.112784432946278 -0.252162381200649 0.137479983573435
-0.891150890855928 1.17181286856422 -0.446527526813545
0.901738263035786 -1.10384151961494 0.764598111575439
-1.11159501783757 -2.339702005580511E-002 -0.106609721460531
0.788332901315858 1.24869261815859 -1.73480501924335
-0.195107948349658 0.853775210951274 -0.430583174323583
2.36554546496233 2.06718770610348 -2.30327476881291
0.301028130151509 0.599043953084484 1.23094203984172
-1.95727671685494 1.29437148524504 -0.228129498758987
2.09894883381163 -0.928711594957540 0.268372103082940
-0.971258527572202 -1.29705516702203 1.15217011645966
-0.940469747947285 -1.11372087893863 0.631868670723424
0.256469919739278 -0.544028514256552 -1.04466162362318
0.465679047291079 0.527822796547550 -0.152902852895120
0.891904095231045 1.13166221188612 1.31245007957955
0.146513181423454 -0.715072676416087 -2.60691035247154
-1.28352317268891 1.94085090341799 -1.11806756807322
0.489873644320539 -0.133498783489904 -1.89357126519808
-1.06814075638595 -1.02802759302483 -0.534622022920403
2.020103017990662E-002 0.827255205922970 -1.14091663079010
0.791908970870576 -2.73947554400594 0.138093356529448
-0.162830701886069 0.148894508479125 -4.259694982953204E-002
-0.749068895248557 -1.64350626966462 -0.235805989012225
0.712060494439271 -0.143118283548773 0.118426643617058
1.93508968686554 1.00892100818092 -0.947816832713489
-4.626603745587764E-002 -1.51545252521390 2.52471988063194
0.493963814446963 0.567891690871705 -0.558587960776016
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.5357530925541 20.9732161356295 -13.6647796871353
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9561710972136 -13.8304614873543 -10.7499064038768
**************************************************
Configuration num. 548
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156262251569161
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03287309062908 0.278035733570610 0.103546408878741
0.825420548366487 8.96246286634073 8.485436467698969E-002
6.315052291181472E-002 6.844506969856193E-002 10.6858070375963
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87140001120502 3.97939490088277 10.6441116838037
1.53669601435710 1.74904200817002 1.29275947630406
3.61411309574593 3.83267348905235 2.66458066704301
1.64708580531574 1.72669775629229 3.96319997715913
4.11924469628170 4.11893706391453 5.27526650725696
1.79167719309075 1.94561932073216 6.57143397033853
3.98207413618666 3.96097400769233 7.99008537109397
1.65354715715907 1.91896643287550 9.21979313463486
4.63736197059872 8.66485485014028 10.6098850223818
1.88843355233711 6.24643050565549 1.28124404049687
4.16968525167198 8.19061731715803 2.64540358706169
2.00157403388371 6.23299451754204 4.05098352077812
4.76499267484588 8.75461209593079 5.36360563711604
1.97351206298733 6.21367320156468 6.60003898292579
4.09954269092332 8.23615528531780 7.89443656627875
1.92505301052512 6.27150946775471 9.48347160874995
8.87306615518454 4.53638996581460 10.6723922508331
5.88464774613329 2.39043523575006 1.44606333723840
8.39493651658750 3.98182207354491 2.67759824064861
6.14257811978515 1.94338238175913 3.94873285657429
8.87062318760767 4.42119721935115 5.25449483316848
6.04448838936486 2.03717700014293 6.57361217572437
8.13660196570421 4.12222229178767 7.96296060079059
6.21112835249872 1.80461711903948 9.35563230666622
9.45038041387235 8.99208415401437 10.7543709383969
5.97959206342258 5.86134315846162 1.06359100560741
9.19060460917293 8.94882485443368 2.87912530275939
6.98150251298389 6.68629427958634 3.75474316737123
9.43151275703206 9.02986452302471 5.54645536040685
6.30952198564311 6.03258171999987 6.32377555491647
8.98797703831921 8.62807929176370 8.06489727260001
6.79536917853806 6.68426125320408 9.05319157325029
0.786545367410202 0.946868840743051 5.40653749264321
2.88080912645158 4.74087597836229 1.28373745798767
4.31240669106971 2.75826146178177 1.16286444195154
2.36145447442809 2.48034370464149 10.6129955917034
0.753184209552458 0.864970321573657 2.69446916082974
2.99526546218253 4.75965864983607 4.03641042287968
4.67401484315649 3.11986359190256 4.03975544695163
2.35503852444273 2.61170987672144 2.63077526938740
0.726942170637159 0.982637685016276 10.6044421042614
3.09845460868559 4.76825267332899 6.57649344937480
4.67544441130616 3.07992328937857 6.65401387693488
2.44412178014645 2.65527760672003 5.22365659696676
0.917069418385525 1.37039593411000 7.89700732299888
2.85198068409522 4.76226448702141 9.56443517445955
4.70055606380455 3.04497710128131 9.42619289385490
2.52276536600556 2.88887006309674 8.05851214614984
1.01000079236618 5.36878794209214 5.20360416395159
2.80709976621190 0.378882620234863 1.29545505262803
4.91883850854513 7.45487344861644 1.29171775786010
2.85611984317886 6.97867170432265 10.6924963382372
1.12436542529976 5.63550401965214 2.67270970380335
2.81946140399685 0.373492845274588 3.95197450346298
5.29891064843222 7.80350272641397 3.98967739420605
3.01292982192701 6.99157269710215 2.72781597708505
0.806120944689443 5.47516367075756 0.157155479510768
2.96528528458744 0.449206819448681 6.58364005120967
5.08424017019787 7.58759604171574 6.61016973442738
2.89387257365473 6.94241340145140 5.40560020755382
1.13998630973470 5.45349907349174 7.89725571997007
2.85526818685921 0.387905102311538 9.16944881910491
5.14241172495015 7.69146547598209 9.16893417274040
2.79878297247647 7.01397688456807 8.05435888830243
5.20915644712524 0.908136564650739 5.34136885264475
7.64951580863841 4.80340290422706 1.21392016617461
0.323593524074786 3.07496335343792 1.24432968701544
6.87548445805192 2.49628697888474 10.7610064225799
5.56405827092366 1.14591310517448 2.54288231340606
7.98112597705838 5.16189919092948 3.90214945564716
9.28221012872661 3.28677867235154 4.08820483865230
6.85861546105986 3.08298252084532 2.70931035814194
5.12882358834893 0.753308847474577 10.3263561023174
7.86112917770078 5.06554308594498 6.55032716701524
9.35364410969408 3.55763236777947 6.69918434081944
6.80036059922766 2.82815340729077 5.38579042294371
5.53234129827045 1.10480888149993 7.93962952865042
7.88196927808861 5.24748452195066 9.19615132065717
9.29818330428822 3.53551923857832 9.37714279653615
6.92143558380503 2.97623103938304 8.12748489716257
5.36347446508239 5.15025218065752 5.35033506350022
7.87366713703323 8.67162135286686 0.616314622130707
0.976260381746859 7.94430693901025 1.33852506111689
6.93695620239776 6.86768958636047 10.6833981331022
6.09891576743177 5.91576781005187 2.64630981197710
7.53082386168180 0.792168457344958 4.16393161180625
0.978170961353994 7.78931669888702 4.05699491132490
7.81139604038780 7.74348830290988 2.82162805045676
5.12067554103199 4.95445336826417 0.125355142489267
7.57565004649251 0.707267976245186 6.62405350423937
9.50662230726297 7.66131362409847 6.48439868539964
7.20779542297845 7.02472626759547 5.31009352075440
6.11951924327541 5.80823169419880 7.85058926155785
7.66452849229300 0.752754061242825 9.29877161732438
9.64561739295926 7.68746060503107 9.62093012803099
7.42175514915245 7.90549620001065 8.17403243236588
7.06040336526074 8.92491359851335 10.7836570217323
1.42699741907383 4.53574814927401 7.87660115584200
7.71453598604245 1.00100527519197 1.95020599451174
1.34260930289051 8.72175038742628 8.01554369075484
4.88361205866644 4.51945586318953 2.32389619798130
4.68541345488882 5.05997865483480 8.37298275563078
7.68995208027780 8.07920113748866 1.58462385113078
6.66594673727165 8.89714941722626 7.99662514066748
==================================================
Total energy (eV)
--------------------------------------------------
-740.736406522094
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.615283807781231 8.755471444010826E-002 0.428289168653476
0.105760980765027 -1.67481401061648 -0.422358616988256
0.642352614029238 1.47899551905806 -0.692969308374701
-0.381499658533481 -1.15694005561450 0.559606979526025
-1.96554638954775 5.173539703333147E-002 0.613872285145975
-2.33023174619688 -0.383173005846473 2.77280394183574
-2.73364558547680 -2.41513892099047 0.877309624188330
-0.147279999770834 -0.584031899369317 0.499618383532012
-0.196975501695314 0.829144923935921 -0.604934573536052
1.00889623080321 -4.784095489197799E-002 3.37299504083180
-0.545562733155554 0.248897819152911 1.37860583360523
0.152471095982410 0.946362236073842 -1.75432805324488
0.143948190494848 -3.802118843623061E-002 -1.87550313814896
0.443583526890597 0.448647788856129 -0.944772315443996
-0.859287677835818 -0.750466719225053 2.01461504621825
1.22480045572194 -0.519718907371020 -1.28760402879389
-1.01866943657042 0.301629085026214 0.460220813075650
0.783229683187764 -1.99533375186150 -0.310037825538206
-1.40883601983729 0.863221488460155 -1.10666399629423
0.142872298507901 -0.640939165691649 1.91923122477112
0.138193778522719 1.72833720215673 2.33009671015651
0.751843497098424 -2.14482407635367 1.23519296809158
1.45589105983023 -1.95206069627659 -0.373803981567609
-0.917161288238889 0.859331294546653 0.782965718522355
-0.762035158124744 1.123816899231350E-002 -1.89581475068598
1.61407920728092 2.07575424781466 -0.246110844721007
-0.339042702529258 -0.103360602455491 0.514664927252758
-0.315456932907000 0.927004574759692 -1.31781850070868
-1.36623446203853 0.692736135676287 -1.88888660637235
0.622777145216619 1.16612903519130 -2.29749971125839
0.268644788628671 1.12921145326776 -0.396941021664107
-1.42569555667188 -0.761263617874620 1.62086235094737
1.22180963345741 0.859599323180402 -0.921726927572700
0.754134448470268 -1.57498902110356 0.610662513295836
0.246504383226943 0.843392735681900 0.700659396669514
1.28404699952254 1.69795119463154 0.414483727167420
1.30774866993589 2.33257275485994 -0.314966024525966
2.12668673286780 -0.661747647355417 -0.615680763662991
-0.272601753612509 -1.46919921203507 -0.772972801017620
4.181480465562881E-002 -0.587041211531118 0.426195266669294
-0.467030431400818 0.134988502114473 -0.414453735099056
0.453671198563011 9.140394775818676E-002 0.345829207809691
-8.599590823294097E-002 0.388746746578844 0.185925258892913
-0.142742865615586 -1.06829937128516 -9.209755208760754E-003
0.228013659974162 0.297297964020557 -0.958571687608236
1.643461792755290E-002 0.423697940468316 -1.64569667167237
-0.542000937122678 0.194758525188370 -1.42678652539514
1.51177555111816 -1.075417628338671E-002 -1.81865030562698
0.252020660872411 3.479105463609691E-002 0.747349299353402
0.815587979247618 -0.597176288540028 -0.321940279077214
1.03288359063396 1.13861817016140 -1.90961578428811
-0.717835086637378 0.360469849714750 -0.249792434809132
-0.500423617446544 0.253952485368691 -0.162709947003786
0.797722142774689 7.342169019276501E-002 0.264953455429528
-0.334082860812341 0.119667117876215 -1.07242625637962
-0.555160683726034 3.895494846428659E-002 0.171702132446474
-3.929996694640090E-003 -0.543803064547151 -1.37600961436163
-0.549325271046911 0.758933312056097 0.449312450948919
0.281361136362817 0.279541276995784 -0.480302669381369
-1.31949463118076 -0.452940296531993 -0.785968316227462
-0.818712506648979 1.02836849974200 1.26330783437861
-0.872437375430531 7.700700966053972E-002 0.344789625981343
0.352908634128361 -1.18197400409478 0.370581699184627
0.793295908188466 0.774946226415068 -1.00505815361789
0.751559681769325 1.16680688040521 -0.353440925816178
0.473997927385010 -5.152867681337646E-002 -0.352987852531084
-0.364403314088006 6.763183247589788E-002 1.08829773452510
-0.815911436765574 0.630597242084740 1.36864486168621
-0.248800760478156 1.02199269965574 0.161885298020628
0.129497174680175 -1.03270567134538 0.125763278816292
-0.405389702172048 -5.956184684098378E-002 -1.70437752742706
1.07376802429356 -0.104999393530502 0.328855311130381
0.140551221327451 -0.883027945206247 1.07277975308089
-2.11695755474455 0.513158966056795 -0.854220973455222
0.713983266511831 -0.984458193349482 -0.216819602799322
0.106830193953794 -0.210170294130676 -2.02691275420249
-0.424167790148400 -1.11431831758008 -0.884417990425834
0.477210852759155 0.652206312996813 1.18573612643078
-0.137321428835260 8.922539416635987E-002 0.392592129471724
0.158467429718138 -7.579425714521840E-002 -1.22102835936109
1.09911201637589 1.47373641241147 0.218160562072706
-1.12063074079452 -0.839952908857141 1.80442076809156
0.399256148281019 -2.25625679430808 1.48187720195408
-1.02836588622871 -1.32991312021396 -0.783207279070471
-9.087361038188636E-002 -1.250298863692898E-003 0.960022141933627
1.13005421759049 -0.409587372600357 0.297250359761095
-0.795219420346876 0.671287784563620 1.342769682471082E-002
0.997451281647522 0.186979636577269 -0.423821350587368
-0.216363511637145 -0.346257365881050 -0.721682283768223
-0.536608476782661 0.401387428754126 1.12237272786258
1.31131138540653 -0.906640742559351 2.23444678279243
-0.720838732950510 -0.239926148079874 1.08355709300132
3.132480911529371E-002 0.341954611251169 1.83728018344026
0.156042173969492 0.911933515694462 -0.933515992754378
6.051378811150854E-002 0.198273491382569 -0.230237631818020
0.860451161841879 -0.295112257815101 -0.363903612315365
0.226011214767114 0.274200683734600 0.570956467033666
0.477562697787901 -1.49007844294769 0.187328216072035
0.550382498419148 -4.602537815878247E-002 -9.165268791537989E-002
-0.644007524390643 -0.816314856386819 -0.586672349591771
-0.826965060288541 -0.247683520004541 0.678766025987300
0.298487066452887 0.966732898080942 -0.100303129179824
-6.019716522494147E-002 0.440242574608901 -0.576569807775057
0.423334590185443 0.977104962185953 0.198320027196916
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.0372459553158 -24.1859952135995 -20.8946657807677
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.1403469919173 -6.17556824103377 -10.3599655334999
**************************************************
Configuration num. 549
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.156262251569161
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03471597996708 0.287936322090538 0.107079495848279
0.826871157790976 8.97743711916575 9.843892507168223E-002
6.313259505353885E-002 6.842563876667404E-002 10.6827734343052
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83327802709541 4.00399732621920 10.6986055720483
1.55941689022793 1.71292454751988 1.33779664597212
3.66047858343994 3.88938718396609 2.64799969715967
1.60496030980032 1.83790676786799 3.96667167294384
4.01255245547683 4.17392673462514 5.33068079518848
1.67768774919018 1.90358950700749 6.63431586298926
3.90742195902636 3.94834421244743 8.07317915672265
1.69553297323962 1.84458320513409 9.28675321364637
4.67135257282247 8.66833172048076 10.5598587464948
1.99172552943322 6.26461164672344 1.34264371448918
4.20112953251518 8.20995969388608 2.69915462732335
1.92489933684008 6.25134543981134 3.94931270407104
4.83878798170660 8.81081784176951 5.38639499992576
1.98715758845181 6.24959711857054 6.55362670629342
4.03255517382715 8.17931833505644 7.97557703336731
1.92190753561022 6.28368357207590 9.41247683635343
8.80028069860369 4.53723176023788 10.6044354840033
5.99941903328827 2.47910826075581 1.50826198436537
8.29779109384351 4.08416719453328 2.63065463715490
6.15860777576418 1.97867305901896 4.03963919150358
8.85944325728956 4.47306755871719 5.32441713639277
6.01104722135212 2.01687217262236 6.64490280124316
8.16883399841869 4.19595799880593 7.95822840081574
6.18881969336139 1.89393732960688 9.39078017003072
9.41256382291522 9.08726199338732 10.7251058159877
5.91508368448084 6.06343761700194 1.05771332366358
9.20163572311436 8.89860408955301 2.94423705220634
6.99455425672549 6.71918020396227 3.72507127475237
9.37490668543128 9.07217464638058 5.44738507204483
6.25340499457405 6.14048690606680 6.29139036002257
8.98757697388147 8.69620944764454 8.03816603907299
6.75536676185389 6.73819956398629 9.03351704736920
0.773589225268684 1.00131805360191 5.34286398344615
3.01213986859163 4.71571493041168 1.30582928669865
4.41993159710473 2.73930050404400 1.06490828718800
2.40601888383052 2.55085674579878 10.6425386933588
0.841380117778534 0.989710862884787 2.69768452660358
3.04308141281886 4.78119904682538 3.90214492521343
4.72212707830641 3.15547898860294 4.02431679763922
2.44831611872261 2.61119456637700 2.66622060565994
0.785444416648546 0.994197381709970 10.5889569009922
3.11151054412886 4.83151452831301 6.55175128379372
4.64440711754374 3.08115114448379 6.67801618064560
2.42266185001405 2.61864720587460 5.25770950522910
0.887486522554499 1.36023663106592 7.96257545434510
2.85062677131456 4.85998494885713 9.51508439232629
4.65245408917273 3.09237939466441 9.34693721138873
2.56745050867161 2.84626332134159 7.97936763542230
1.00078569915289 5.41498998994564 5.28054827598878
2.95367746598910 0.344941928731016 1.22383539114915
5.10615326430012 7.56525629534502 1.21605550244810
2.83314589985469 7.07993348448834 10.6433574264880
1.11242020351610 5.56011886423539 2.62685669587007
2.87944517925944 0.404338974624825 3.87138928425746
5.33679739370946 7.83168886078665 3.97577368476175
3.08634999797809 6.94343925033639 2.80304691962310
0.793550221969535 5.48650871887091 0.113709028089877
2.91293642259700 0.510987499769707 6.64942362526639
5.01742983186081 7.56116067577188 6.54605253324070
2.70614122926965 7.00165681148212 5.28241462416492
1.13427192131338 5.41827290372960 7.93356664239495
2.73877383432955 0.337544939434425 9.20875398539206
5.14316825110300 7.65841097264852 9.20886698573388
2.84366223645112 7.00420769431211 7.93763555985071
5.23031071877367 0.987821310724443 5.35483027560627
7.57995555706896 4.70485713807515 1.10912611768304
0.335057889078499 3.02940089302655 1.39679569135247
6.84364289420553 2.34404049028080 0.114517372842027
5.60277407396892 1.20748560521677 2.47900195388128
8.00833282952130 5.14342776413640 3.88616602568114
9.32394102672294 3.36418159658068 4.01355308984195
6.95009063444256 3.06838403137463 2.74867905130561
5.20236568076436 0.676635987625769 10.3376357945115
7.72045414274301 5.02687521162401 6.48987589420683
0.401270588786830 3.30407331335921 6.63412758464698
6.83457996952195 2.87050721076746 5.34282920490297
5.51021816421985 1.03914408043398 7.97301106708839
7.82756617339258 5.22368549372401 9.24993111744988
9.29390406936997 3.55583465137587 9.33662841195939
6.99546892004172 2.91112520504245 8.10767311643936
5.39629855500229 5.23422692669444 5.25111229141307
7.80481605836316 8.84366817933756 0.825684781303428
0.966225591322277 7.80660910866031 1.41470031376874
6.91178875488396 6.84617517385607 10.6105586274317
6.14563998550467 5.90941849740955 2.66686717150633
7.50114634257397 0.741847676253104 4.18788965929914
0.959463589373528 7.86582145989512 4.07406642291413
7.99989860483701 7.71710708400914 2.82116424039035
5.07895288061539 4.98585232122765 0.151063076611066
7.51211936673654 0.757560029217128 6.64918617018165
9.59900914375618 7.72290013349338 6.53396246853764
7.15780866167892 7.08395578942473 5.31997079621370
6.09063050768245 5.87562738726232 7.85356595035317
7.69210415670179 0.815254974079437 9.27017780863854
9.61808808688642 7.75000071205938 9.57588014000759
7.51289527798221 7.81823394227228 8.06049281254267
6.80565555038009 9.15837369661464 0.355465226268908
1.42914464050529 4.51140140833514 8.09218936534059
7.99670348518371 1.12747996154153 2.05969649140166
1.35771698423660 8.52791309228298 7.90189709685306
4.99738415191000 4.47859688675086 2.43180820838574
4.53708240630602 5.17455570373306 8.21960590949972
7.63126323411585 8.19536103006051 1.55890662515665
6.68098703544185 9.05752804287921 8.09198450133214
==================================================
Total energy (eV)
--------------------------------------------------
-740.566840308162
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.670379854716921 -0.449715818800277 -1.18591552392576
0.737568927872983 0.711195997518358 5.691159135077806E-002
1.89932654627882 -1.59659313279780 0.592190769653591
0.580099893788597 -0.620487039445801 0.388304593983938
2.00466179879384 -0.972515099645971 -2.33409409297278
-3.020138397196493E-002 0.680387713718712 9.508305266547568E-002
-1.10626956058277 -1.02888270674412 -1.36759940440060
-0.408466785416628 0.734193900143750 -1.12525786635723
-1.10406044385678 1.15558917405112 0.967518501376551
-1.27734573968920 0.139148017535003 -0.167491967007615
-0.233199197431931 1.52656159963794 0.468066046236580
0.720565237067449 -0.443357376723963 1.47097974799005
-1.94050424539231 0.550308104580837 -2.03613446949260
-0.968389030655495 -0.356017988651670 -0.942246744865829
-5.958025609035745E-003 1.40533456857516 -1.34413621849155
-0.668734357921003 0.368821298785895 0.967700178079405
0.921819439626323 1.17764645965735 1.36618502143819
-1.38038030337238 -1.57803508790822 -0.508962583740886
1.68332372215371 -1.39467176823220 -0.838191473965775
-0.882338576382399 3.171771969911120E-002 -0.542688368950195
0.832006903732309 -0.316747671162049 -0.705854642675682
2.59235615609992 0.621563944739838 -1.58594993859393
0.642768945646839 -2.90334297925877 -0.481730929841054
-0.247954337050368 -6.366523602435102E-003 -0.225392978061494
-1.51031720844647 -2.38451845018084 0.785196663762440
0.322620715421551 -1.79548771799274 -0.856552573697375
-0.592614120522879 1.59741488382620 -3.00258612209419
1.26487543539615 1.75470214002005 0.572825246732688
-0.361721071837661 0.798813244076384 3.21552442260523
-0.589003688985553 -0.476917297975673 -0.718741992806903
0.193345139312878 5.003340348887892E-002 -0.308017423198610
0.201884831031286 -0.786166524737538 6.194196165446171E-003
-0.332261924853294 -0.410279953400565 -5.959050848422508E-002
-1.96749008333121 0.867405214117728 0.202060913702262
0.189170210015609 1.25656997647814 1.06869279534720
0.377754861347318 0.797708146140549 -4.613469999466466E-002
0.465999556086895 -0.957243216104540 -6.745741689644184E-002
0.317622745399686 0.568347924007173 2.53830404136634
-0.977353852766986 -1.12650169304669 0.835438319268118
0.734176722174977 0.121027483275737 -0.876191577209671
-1.06126566262779 -0.441223834849144 0.648440560180827
-0.901459097122847 0.641656739662167 0.449177160131334
0.589071742157602 0.678217009106529 0.373968297782441
0.227122712013671 -0.127868221896836 0.584562129141461
-0.243197268579406 -0.167684761628801 -0.159919290960180
1.08114603824617 -1.74997704423885 -0.291190831109562
0.668119646678036 -0.595735840114958 0.413881234579142
-9.120983702353289E-002 -0.388301780746347 0.631743875502771
-0.348629836995389 -0.740753374913443 -1.08437158783444
-0.950050786646300 -0.137932626998315 0.533064102206403
-0.936562820003265 0.132948485452058 0.962332939056905
-0.248731324964833 -0.854536838881641 0.435221392206484
0.353607159520915 1.27982670248736 0.206564874135560
0.868651299915937 -0.422014897054473 1.51312139298712
0.398912812077517 0.102880239683211 -1.08483722501842
-0.425209035603292 0.828505771725290 -2.24762644435859
0.571188057756162 -1.00072730639757 -0.839070095001912
1.11847795225304 -1.65685704613574 5.731486177906110E-002
-5.288771511817757E-002 1.29342758019579 0.582034725636290
1.38874927004408 -0.588306525388701 -5.260116353034208E-002
-0.466231728582891 2.02257959050767 0.396444278638011
1.36839470549790 -0.612948948183915 0.365901026063604
-0.735013177628441 3.455951209898830E-002 -0.793949068820362
-0.271998420334805 9.804762907163432E-002 0.735455655488783
0.279610769802040 -9.219494523403314E-003 -0.100851553964817
0.405802742206277 0.654182519123610 0.915977809136907
-0.622842471524709 1.10290201146032 -1.74945835563056
-0.347933952917023 1.51149781389087 0.606534487190694
0.374984060615607 0.484370274373334 2.36828817039195
-0.897145968351954 1.62017655646062 1.02255434976798
-0.689245964676834 0.732138221882131 1.03965004247029
0.340540494159171 0.151463879810784 0.565586452391047
-1.47878705483137 0.839627535166930 -0.886321472098594
0.162739180061580 -0.175474522597602 0.538220763455578
-1.29173935191585 0.196859199498152 -0.417577633481579
-0.859095965625104 -1.60727580635289 0.719398582121976
-1.02301158289234 1.15799832702829 0.189745443597497
0.192689056235595 0.539740416260058 -0.365664665536308
0.206332319931216 -0.114753677690522 0.967168308451690
-0.823395089231110 0.583465324321206 -0.872179809742625
-1.20656316676738 -0.103585450736417 0.859349982420328
1.40863997101886 0.205990798304633 -2.45071143815235
0.425397122761321 0.659881118740939 -0.670139366594139
0.669570588684295 0.454223903185938 0.650229096276108
-0.743001782297240 0.140206938518215 -1.79890189312711
0.282684129067475 0.149873824505958 -8.640826629285729E-002
0.558240124377335 -1.14451133206692 -0.803316671626553
-2.33314672617407 -2.07804988081146 1.55442422805644
1.15430058124571 1.42046348003260 6.318534426261013E-002
0.822784800289002 -0.405492220841899 -0.207245966472286
-0.490711149282901 0.283511069754660 0.117584759200014
0.727373187020052 0.320812081620621 -0.406468515999209
-0.187042902727002 -0.330986662247732 0.350314595614186
-0.347328424761695 -0.139807364477830 2.245308590028635E-002
0.442519422705157 0.337789777631021 0.865733715415782
9.766928617654619E-002 0.163134457507000 1.01069024624278
1.03775549946456 -0.453344036878914 0.362778441732690
0.566069676030191 -1.14622148286852 -0.243659946542869
-0.145345024028170 -0.758603333518477 -0.236903210039224
0.118075479314037 0.826311806094390 2.639572069412475E-002
-0.794633793983970 -0.187116439652443 -0.260948985972947
0.424145659801140 0.150273587727037 -2.396491231976092E-002
0.501120787097741 -0.407103744385105 0.580772223647150
0.415142855300280 -0.564967410518890 -0.377115348787122
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.9711759778574 -40.9319774340473 -5.63681328006753
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.51831870520434 -7.34057978981894 1.15997837247588
**************************************************
Configuration num. 550
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152282814902202
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03467739366554 0.307016713021711 0.122506658422971
0.827926315780262 8.98782670915074 0.117014616583872
6.313117096524710E-002 6.842409528266036E-002 10.6825324619109
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.88093164637150 3.99328576301772 10.6552740293938
1.60395407217770 1.74326033864407 1.25672076450662
3.75494095039835 3.87156270486499 2.65600870972862
1.56360782347482 1.93439127323461 4.00127018367023
4.11852170067575 4.19126133062085 5.28607270921822
1.56645583736119 1.94484166628377 6.63154793932000
3.85350143714047 3.91319543582727 8.05883006941681
1.74553649677699 1.82096973952491 9.25413537188088
4.62467900034541 8.73502149004072 10.6079042050366
2.02441430151063 6.29848455115089 1.41011068175398
4.21127238585344 8.29055764057615 2.71375698869575
2.00212942060027 6.23047246607452 3.94871632573772
4.80725051887189 8.87311818189346 5.32901959218695
1.96997728319912 6.26284169534970 6.48663159176108
4.02525812856297 8.17664589334987 7.90521067179537
1.91885135030445 6.29952331363428 9.42255443872557
8.85318369992804 4.60190108894146 10.6697808261016
5.99454633617574 2.44922384543246 1.59696878821566
8.32177275197632 4.12274183111270 2.60910945701278
6.07092794754959 1.97559302062172 4.10573279746841
8.80285822627817 4.59775345689494 5.27559489062606
6.16203674754801 2.05619018645375 6.67774481528559
8.24578035783881 4.04931247630849 8.01345980868726
6.17562994724221 1.87910891682828 9.42942305993662
9.34061837304629 9.02279546991237 10.7605776867177
5.94344835553615 6.07224254599306 1.05022002911581
9.17315184960436 8.88286210263488 2.87183189541564
6.98134751116042 6.80747545936224 3.77426432670396
9.33112536495709 9.11964564072561 5.53090774827879
6.16063587276500 6.16942291533711 6.28793485138627
9.00042735229871 8.75873776875605 8.08160969571216
6.73376218995993 6.74601727876741 9.09625780379186
0.706184038374477 0.934900070695441 5.39328002472748
2.90910025805144 4.74473092516980 1.28145698899169
4.39452783244735 2.78755682440221 1.19403346065867
2.42783058203632 2.60407088853677 10.5917236159140
0.976306489902831 0.925240147209119 2.75874116746126
3.13921542255511 4.80991553871251 4.00142477023503
4.64209145212809 3.10438222134934 3.99942499090504
2.55116331727383 2.61683202906264 2.70637464749118
0.764328142796079 0.967673140097472 10.6229663627610
3.11963048679235 4.90036487987823 6.55751282844591
4.71975854499740 3.16716667096047 6.69039737804586
2.42753516352465 2.55676386364839 5.35370772852661
0.836368594968479 1.39458270831079 7.97684994710739
2.98627986180071 4.80713596826418 9.44803191683361
4.57397246700387 2.96019264391499 9.35534684634239
2.58749736047432 2.77917616048104 7.94366534848629
0.989218175828979 5.38506076419863 5.21581358875342
2.93359429861489 0.425875739585088 1.26076614660113
5.10164319451632 7.64519778648001 1.24027641000038
2.77766671516649 7.03772987011664 10.7010771951745
1.10330049733903 5.57541261602564 2.61422177834916
2.93093554875514 0.288929996653024 4.01259222658129
5.48012002780340 7.92675020476434 3.83107292205048
3.01932081229069 7.03732842429517 2.61134846061052
0.911562337174996 5.52639579691993 10.6805376321601
2.97787591730958 0.454254355248471 6.69272206533959
4.97680573223578 7.62841271793713 6.48239048520967
2.78829320307462 6.91706363841041 5.20806043466104
1.14825479219080 5.55461919882750 7.96762912824630
2.77552365399634 0.300209028150105 9.24684949998526
5.03660354397657 7.60214681491772 9.22971173292261
2.78209802877737 7.03625121241950 7.93640156227089
5.21965681886242 1.04565595823117 5.26651292864155
7.64071421354418 4.75102184895692 1.19478094091908
0.287398460446704 3.03956875871255 1.23683038979932
6.77765236683478 2.46936968970976 0.218608985831312
5.61954685081504 1.25498920005966 2.64098914938044
7.88621380159999 5.26469114101549 3.99714567787762
9.22131915466029 3.43261892017694 4.07372117535544
7.05326505252473 3.01662550667290 2.81829354800242
5.19094315989335 0.675585174269810 10.1806555074224
7.67101900721908 4.94509828212026 6.53307298684659
9.31911242051800 3.57151422006314 6.70673360010611
6.78398264531396 2.82701815039033 5.42552970814186
5.42469100687942 1.05891209440175 7.91753325122456
7.82016815545032 5.15217764464111 9.22634469364500
9.35640996668059 3.55662196241761 9.40383726957313
6.91545829373456 2.87169155813577 8.09752275544584
5.19810825363596 5.35022590961604 5.25468413756090
7.79323612006209 8.79596569461275 0.790864550659349
0.889872132343144 7.80856025284078 1.32850024273486
7.07333857808036 6.92176135568186 10.6953685843231
6.18746298047307 5.93911224629691 2.63235587280714
7.43290311042490 0.789779810777344 4.10636448604678
0.961754154756274 7.84976290617616 4.03998370326234
8.08130013341548 7.62989708231012 2.97901176071096
5.15691795105699 5.08368273452100 0.164973666944663
7.55777108320348 0.785378151172678 6.67739494603941
9.55458156167969 7.74332350277729 6.61054474576659
7.13367012352790 7.14244489489903 5.42838093770193
6.06254718858165 5.96473996143538 7.86507085401328
7.66882251795424 0.826548973805928 9.26295557487717
9.59001973844580 7.79895186729745 9.64502847872019
7.48985648387625 7.87191742865507 8.16134314419912
6.81790176740301 9.16839479940455 0.314285789507238
1.48916368705824 4.57464700239842 7.93811506197636
7.95679016354453 1.06249942463484 1.94701427890389
1.37534422227993 8.40676210698501 7.81615146788327
4.89738426279338 4.65219458371284 2.42692475250185
4.71237942304833 4.97783671237964 8.18201208603465
7.64579003677402 8.00625730703818 1.39018846768999
6.71502552393206 9.04183108160795 8.14688452870304
==================================================
Total energy (eV)
--------------------------------------------------
-741.123029321327
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.143657442942853 0.633443099701671 0.234498897123596
-0.551797111628541 -0.195340585337157 1.90218027759626
-1.37965329765261 -0.267330901113081 3.885825478109300E-002
0.496303995011667 -1.37137941547331 -0.320030155737260
-1.32135786455731 -1.66556301987806 1.47774598231300
0.582379640411798 -0.458099295761998 0.810716873516949
0.374530727498399 -0.250936578137377 -1.53728499470514
-0.851493600715769 0.384733197090937 -0.188867779956419
2.992190596862246E-002 -0.387420517552185 -0.445980193374481
-1.24007658427218 -0.524513908235211 -2.43267889771009
8.400274909459145E-002 0.358495385987922 -7.603605238473631E-002
-0.934119047493566 -0.286872167971953 -0.256265323174377
0.686986581090649 0.258084894222352 0.817495829393300
-0.512809800104422 -0.160565760426929 0.716450966953866
0.556309946796507 0.466436839905712 0.376693450146953
5.303532823968909E-002 -0.209459382313481 0.678948929735864
0.294625246479727 -0.387577102992547 -0.614789080416975
-0.590460394380503 -0.681530038853773 0.923119723912610
0.384408461905156 -0.543958887143831 1.15404652771642
1.20810063366607 -0.211610714789037 -7.054474770775486E-002
-1.05635981012274 -0.536901235245539 1.79668717139096
-1.69078410478349 -0.887196519358119 1.30404737047741
-0.949953083155085 -0.674601957002513 -0.697116241179003
-1.09008765581541 0.660268857577692 -1.34185877884733
1.67257283557180 0.127474044029318 -0.268983818226291
2.03727432045262 1.61384903572995 0.859302462557858
-4.319934852828784E-002 1.14718859065825 0.647354097172500
-0.599022418534648 0.423510687417417 0.668115711466949
-0.614948257507609 -1.03409778832764 -1.60539647263766
0.127790271187555 -0.290109882588025 0.538077089371105
5.428475520404041E-003 -1.31867703315964 0.380880889638477
0.112822275822437 -0.602073049667122 -0.218831443680684
1.32984006600149 1.51791828241408 -0.492366937431104
0.978672380150671 -1.10377626315414 0.256338437480372
0.934590283571788 1.45875569055527 0.274274786050312
0.256269168068705 -0.239840759517599 0.611243721749266
-0.560097107317496 1.09456108227358 -1.60067563979319
-0.939886546707156 9.052605713578306E-002 -0.978121470564454
0.699866093496867 -0.240048840463967 1.10036766989237
-1.64011174557872 -0.245688054292144 -0.307201133106516
-0.543508050722138 -0.228805332051299 -0.235460249578288
-0.795223609157567 -0.879630281176442 0.473486590530122
6.488191980557628E-002 -4.765262517551039E-002 -0.930035619396744
-0.574033413637894 0.225768287146047 -1.59507942267392
-0.523267777067673 -1.09649850298305 -7.419920269482581E-002
-0.583209170079907 0.117366227522987 -0.354541184037736
1.33627179544399 0.600061794470417 1.35108479913200
-0.952560509874976 -0.306685790480125 0.406009942834800
0.638571795918841 0.442864178290762 6.173389650082970E-002
-5.780670499772783E-002 -0.264929326289263 -0.117635772734259
-0.447965795316108 -0.155612501910242 -0.109186708998122
0.645784736309816 -0.120741315611886 -0.821976183297871
0.483555802334011 0.719322771447122 1.08017681164802
-1.16890169794613 0.711132320467512 -1.12851148825126
-0.186394362842066 -0.418212793455513 0.186639132045854
0.537928322685599 0.534016679572011 1.16065332841636
0.195225767785524 -0.711282967967716 0.202439864247735
-0.910628444554699 0.739055801220694 -0.762832424755873
0.790140084948214 -0.703102475277259 0.376677631987186
0.534335134153648 0.819525712072929 1.11866558860887
-0.108701057343997 -2.65412056293737 -0.512917476424825
-0.738286045454013 1.20819568257238 -0.396349504712981
0.728135818282946 0.162027440816422 0.278411313481952
1.10252771939730 0.735670244035619 0.408468121056679
-0.649247059131249 -1.22298227190229 1.24700074351025
-0.178332585125713 1.55612144537048 -0.440702524136442
0.973842527461845 0.271498538700651 0.925495623847227
-0.131159851709602 -0.451573440615798 -2.29584788471378
-0.990995140246363 -0.426437085721147 -0.759690112937730
0.520736357910849 -1.09711635932835 -1.12977885967196
0.901578516207343 -2.431505052115789E-002 -0.445892898877816
-0.909985005980387 0.849230092183063 -0.477081058037254
-0.478137819415678 -0.319516493460543 2.20214497497924
-0.378393874795547 0.818888206452896 -2.642912955910455E-002
1.15548355222288 -0.546818591033281 4.584745987650048E-002
0.666997522715337 0.339262943102782 -2.19556547401421
1.26076485824018 -0.229413757435456 7.283663948588016E-002
-0.151768976121142 0.940616769533504 0.794762629415849
-0.415771478683320 8.080188883863129E-002 -3.135304082057388E-002
1.05188251796224 1.14575661714477 0.125611774683434
2.96076969410473 1.58750431791056 0.486798592746660
-1.07456530496195 0.380639315149064 -3.055985614709972E-002
0.640362188288665 -0.199117041384123 0.957321042119509
-1.32317365048115 -1.34521490982817 -0.656566048628301
-0.461747758726922 0.687265148715457 -0.367547556093015
2.31962868253935 -1.04815871773313 1.98286569386892
0.377927832612302 0.163702475541660 0.535741112613896
-1.57707803478928 1.205068877648996E-003 -1.64749825369034
-1.71656525584365 -2.06906496278778 -1.65300667193939
-0.347263412764020 6.973492455088307E-002 0.131589158593911
-0.126558976703928 -0.342363349516037 -2.20013826396486
0.207656713346916 -0.147305800628709 -1.48418663276270
-0.162675947136188 -0.170305627972049 -0.171562748730036
-0.467760335866867 0.915563075957560 1.29537005164942
0.800554164901932 -5.729669424579240E-002 -0.446462843190728
0.553606360153892 0.771957116601623 0.688214007518990
0.321525760317188 -0.625028265878968 2.109459291901718E-002
-0.623797241169503 1.42481196038005 0.260401526694504
0.447676177752541 -7.517985819287067E-002 0.105278573551225
0.185338408559651 1.85689573045402 0.901127135797932
0.487592566100298 0.166894973080354 -0.109938971827414
0.495010754642925 0.327887360526294 0.136365709659130
0.403622692369964 0.491079896594963 0.191755524360153
-0.497468113960047 0.651863677691813 -0.725034483916999
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1868515633472 -20.6642885180177 -19.5981343762600
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.2695889728973 -6.80639849741923 -11.1636294244955
**************************************************
Configuration num. 551
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152282814902202
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03522185030493 0.332730843733391 0.137963599031371
0.827848838526493 8.98630435199998 0.128790806076094
6.314295787918675E-002 6.843687041276009E-002 10.6845269456008
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90275515078767 4.02915104929439 10.6429958682587
1.58372300637605 1.78374856364981 1.33417423922871
3.74300648997581 3.82474665953368 2.67414908432239
1.63352976388439 1.87746938886753 4.03827667915358
4.12769457365492 4.11010858107457 5.35281589832092
1.59774421258676 1.95371727078356 6.66416613606448
3.87563253601787 3.95157402216511 7.96933363741996
1.64391647826768 1.79658606350504 9.22359980777988
4.53945393461073 8.77969044391281 10.6677758213112
2.01466887929767 6.36089407133899 1.38553651144125
4.20616738146699 8.34017485139523 2.69179865573534
2.02143198663263 6.18086603230384 3.99089021554878
4.79471345215564 8.89629247887908 5.32691527034003
1.96143188133408 6.27868429598883 6.53558275304483
4.02588566468610 8.20843338666509 7.88637635691963
1.86471118808697 6.25149792606255 9.46885063320303
8.91078298454232 4.57171535806914 10.6811001040038
5.98499199068947 2.39959632896115 1.61780587654049
8.32935629661555 4.16586807769780 2.66390566684506
6.15977775740420 1.93993229780619 4.09710378154666
8.72483174710020 4.62671903516022 5.35494628352502
6.16540882363544 2.04646062534024 6.70440261729469
8.23373507614905 3.93358465347731 8.06279410466749
6.01240031328273 1.93712604872988 9.45655960831849
9.37943334587912 9.05519847067293 10.8340315628545
5.95441021754736 6.11739088545959 1.06886490149551
9.17225944371889 8.92845196449016 2.96370864920543
6.90758974404419 6.83910225085642 3.84397713671180
9.39703195382354 9.09758435065050 5.52084660390956
6.15176517285843 6.19061907977819 6.30540419122707
8.95573210241563 8.67840254277731 8.14712475012092
6.74468375147563 6.78577178459312 9.06859332298224
0.833187425720350 0.970860898460701 5.37979889683573
2.96893630174371 4.71258210515958 1.31920769438566
4.44966083160882 2.86844561918324 1.27675959704989
2.44348320111468 2.50789029966533 10.5744223781452
0.915570024102129 0.994369057620420 2.67842117311220
3.15477134910505 4.82628594728505 3.97585956924023
4.63137617989220 3.01031300156209 4.11244377498761
2.45667476178905 2.60523479264042 2.71563838850168
0.740505003905738 0.915461923172246 10.5955495861750
3.07150343273731 4.80283704952765 6.56683532399885
4.67521207209069 3.16250984886184 6.65207830297988
2.35514044299132 2.61540914840569 5.28616645565003
0.777284155176166 1.32744437388746 7.93484079045911
2.97607825241153 4.82103152446296 9.45179380879272
4.60138102233321 2.89558122273780 9.44132875955831
2.45172449169250 2.79855742099736 8.00576245793854
1.10459478727372 5.27357919058517 5.21389424362384
2.84933824496926 0.386251837056290 1.30335287190155
5.11803279685230 7.69063811538275 1.20368864866696
2.82550164024822 7.02994213326797 10.6713743355044
1.11340205619996 5.65531165365699 2.64507147800900
2.83963662770475 0.276864749160359 3.96530543560289
5.52721967669680 7.93809051991514 3.77376980730721
3.04098548690071 7.09738211600959 2.67734428232599
0.860402731578150 5.54305319559644 10.7080849920762
2.93654933377183 0.552839737673196 6.65463328055499
4.97147782749026 7.66191072117211 6.49823826917371
2.90176234078206 6.95045378187497 5.28945335923967
1.16546737668777 5.47543965040244 7.98328863761711
2.77624008095433 0.469437413066597 9.21626270073234
5.06695295968036 7.64254825686087 9.23034076453514
2.75043498652566 7.09697363225283 7.97870897102283
5.17711613599454 0.994347171741704 5.27371399480240
7.69602983651248 4.94352526327905 1.20354258836396
0.340414793369930 3.11429903014345 1.24981071881274
6.67764038975635 2.55518851723326 0.158048749846287
5.65604406017348 1.16260230041712 2.63518122244933
7.89718902433174 5.25608275601518 3.98558302702375
9.22649939447278 3.43199814808892 4.13655648500916
7.03863030225073 3.06312857024545 2.69264330739171
5.11763662321623 0.627745229678885 10.2017416800704
7.62175310126792 5.03864695919156 6.55171971819816
9.27190778519384 3.49336909597613 6.78421591412579
6.82845954832349 2.82110649224868 5.38135537291663
5.37720157514346 1.07047472386682 7.81509738767083
7.93114310611784 5.16572807264032 9.22288256950236
9.26272648166952 3.47765143868434 9.39658779012201
6.85206507446302 2.96199690405208 8.06604472598590
5.29531794616911 5.36560604085415 5.22486437809826
7.76832371750201 8.73528796394606 0.809778689210140
1.06066591951846 7.80624955224153 1.44722460635734
6.95603374914180 6.82634997805745 10.6102178884474
6.18103645802525 5.94304432702065 2.67225013101502
7.61079701361653 0.719962348753378 4.17220237999907
0.938803441610734 7.77340588366762 4.02101066059559
7.96804452640211 7.68392895995360 2.86087351542246
5.16994409147606 5.15208492747672 10.7024998147499
7.55185955122978 0.788985940020712 6.66100902306416
9.50347066288039 7.74926735755262 6.56031408534067
7.22318254826742 7.21748766464168 5.43836447792783
6.04765839099346 5.96123703945201 7.89458099337063
7.59804063538581 0.928104145326011 9.45607938095528
9.66342999826435 7.81919076391181 9.61508343771933
7.49282862369424 7.96646433193114 8.27878092703032
7.01326750176706 8.88092173446862 10.8721533658180
1.42889166739215 4.49058006578191 8.01379467891350
7.93722717505911 0.902338087282613 1.94667749605326
1.36413063886567 8.59526118534400 7.84784621597195
4.88910425974588 4.58809384561303 2.59863273423015
4.84488308711466 4.93241604282414 8.24668043506038
7.52175180975240 8.12538969087166 1.61855548397742
6.71978576609674 9.17128793779974 7.97296907483461
==================================================
Total energy (eV)
--------------------------------------------------
-741.083085991839
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
9.403455038161891E-002 0.294540026247636 1.06234931745412
-1.874243962233519E-002 -6.143866777579672E-002 -0.905680152562532
-1.18241048684550 0.404395418972928 0.187386835281985
-2.05349828348324 -1.66695431896068 -1.78554148616519
-0.795124494289625 1.44113587255459 -2.14524074030488
0.339081922914978 -0.739436053465469 -0.217359024862888
-1.55949332854726 -0.653631546516709 1.17921486840900
-0.336304858202634 0.344355633685075 1.55106336510925
0.802197549178700 -0.111765891933426 -2.62172561410232
2.828053629242988E-002 -1.10256463369030 0.511914522035807
9.531532615240258E-002 -1.56473627910685 0.428910664892653
0.550584644792010 0.788073784259180 -0.430164797537423
-0.970416643428845 -0.260285915705639 -0.131554376408893
5.502966645673046E-002 -0.173541631566853 -0.130900443009191
0.358901038469521 1.01584376193344 1.78352387745949
1.53448248603594 0.136799401527077 -0.224631616470034
-1.99641279725390 0.459547527939081 0.326716662025587
7.801027323763461E-002 -0.475100521962115 -2.21017236524275
0.429770778281551 0.393232490551620 -0.164542083219020
-0.665546837639495 -0.479218398626274 0.289209954064968
1.29671190591034 -0.996929572167579 -8.629189619066793E-002
0.433985240419165 0.113359278480242 -1.35228888729729
-1.07156646345228 1.43775756795702 -0.191263602923459
0.396034759705594 -1.55512908080274 0.733289978238611
8.028364920611612E-002 -0.469785304657096 -0.257827345685758
-0.425615267748664 -2.05939655318914 -0.511463132388610
1.16484454207822 -2.44141472783152 -0.545521704090814
1.14146912454129 0.536083851386000 -2.04465115083007
0.864628050306169 4.339732540321289E-002 1.23751756654632
1.86388696902194 0.694411983896619 0.440206431000541
2.29723442438533 1.99996720477306 -0.197131505313419
-1.36448637232578 -1.43520905064343 -0.458628854141088
-1.56874687240703 -1.18404118895780 -0.818741075436962
-0.270353864109413 -0.104210999379487 -0.307861033434972
-0.557691075107837 0.173631955248223 5.677235683959823E-002
-0.529097186920662 0.705978826269659 1.50984261804578
-1.30790521793028 -5.333376215900126E-002 0.708893277034207
1.007048206680305E-002 -0.797270400762358 0.575448110659251
0.413481482351304 9.293115437761630E-002 -0.569069963543872
0.642207905058008 0.626750569576858 -0.645571104532511
-0.147627037356378 0.586782119095138 0.661408849177994
0.528953598101839 6.193213114187768E-002 0.911485858398460
1.01255901722812 -1.17989557949153 0.158689211701450
1.44053778146749 1.12416587629141 1.49339006206147
0.133823600295574 -0.204365560013016 9.158965464326370E-002
-0.431538271470707 -0.456708502234173 -0.818300817533911
-0.549050772329851 1.93051714083240 -0.986039552553323
1.52856042110654 1.18262330841370 -0.840698681254596
-1.27306906519988 0.795609004605790 1.06608338721411
0.244949395210957 0.702288092097986 -0.771040311315041
-0.669077449661859 -0.764312822333744 1.17688585104676
-9.671289465208850E-002 -0.300110108033875 -0.370289675283413
0.623853256558313 -0.340209470629531 0.266507721121510
0.893273558599211 0.687040162586012 0.107701912639972
-2.08126735328472 0.999475525663798 1.49499145794650
0.588073659086537 -0.491688288088145 0.156305410902084
1.60367031002565 -0.347969672243694 -0.155100247640769
0.196228453840834 -0.890008639777900 -0.285463052134555
0.897741923494129 -0.352706129279031 0.135327859821978
-2.05564499669948 -0.762084446137108 0.337096966187986
-0.132538998389983 -0.889363188520596 -0.448838384844296
0.191166856184392 -1.80134618447502 -0.228757344108850
-1.17514872154500 0.903735824214158 -0.906394733587245
0.762304969228981 -7.903413574669203E-002 -0.519503248593453
1.77508182822984 0.300269620622782 0.234551697455763
0.750723658432717 -0.765669486314771 0.426327013147596
0.268211054544969 -0.116051982658421 0.404668918658443
-0.169454972906524 -7.083596384668052E-002 0.308237710303045
-8.656806678996370E-002 0.635315166067288 0.449657404675776
0.179205074972582 -2.146775511759049E-002 6.571002973859931E-003
-9.258985296545505E-002 0.456081226011881 -0.891496831404784
-0.318229143604279 -0.141501048418917 1.69057405795980
0.466288420957875 0.710888880605365 1.25564213690984
0.882411256395706 -0.515058329327797 -4.365678402710165E-002
-7.512333103184257E-002 1.49345207010869 -1.07227028628119
-0.339593194946536 -0.556506928380184 -0.492825715084760
0.572399155236164 0.522386237838152 1.26110692499588
-0.714300470087378 0.811307694430673 -0.243771626273637
1.15306263639226 -0.665393429718965 1.47037553694264
-2.700460049448252E-002 -0.580571504200059 0.217716576662899
-0.140839596046769 -0.736907420081276 0.667553526345203
2.950268582355678E-002 -0.374346613401271 -0.687561435957945
-1.99500036939380 1.39844685000081 -1.36283337349865
0.786811432178239 0.814926040584082 0.976174876970807
-1.09789535534992 0.552816831018441 -1.35453741437398
-1.52542268270705 1.97251801381469 0.475848234566990
1.31814809702836 -0.244361913736121 1.85154052649086
-1.00267042759833 -2.823855229299485E-002 0.482245247004988
0.963053927138402 0.713651761873462 1.72328907991168
-0.308269730029987 9.300191631674740E-002 0.384312120730406
1.10158135433866 -1.23737002814076 -0.158026846782250
-1.70019975212826 -1.14947063785643 -0.274016377373983
-1.111502203010364E-002 0.458521694838577 -0.872539300160730
0.413994853456218 -0.901732303262012 -2.09985341647439
-0.570082431031594 0.823755156302993 1.17315392820252
-7.558923723320096E-002 -0.441379363440789 -0.456451624644703
-0.221971529741865 0.679906759634205 -0.136232253276851
-0.121895979142827 1.00353532593358 -9.439249918510764E-002
-0.339513566773004 1.77341951696472 -1.14509898823984
-1.48350354032942 4.089171778143980E-002 0.135913880174686
1.18224283675789 0.668518807888716 -0.361377721694126
-0.277385805113103 -0.436356649977036 -7.300464472997065E-003
1.01876559138703 1.049785859963764E-002 0.631135003798490
-0.510160364180883 -0.382785726659159 0.216070324782243
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-31.7118359971886 -27.8407145416209 -18.9681273672070
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.66584869611010 -17.6810949280348 -9.31629199497853
**************************************************
Configuration num. 552
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152282814902202
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02345558566607 0.367204798985758 0.137313303790510
0.827203225761560 8.97986064799910 0.118924922203274
6.316552219203002E-002 6.846132652007587E-002 10.6883450912293
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.93832460504561 4.05984132973627 10.7017962481852
1.51658042222654 1.81991462519502 1.34460401947394
3.66700570978282 3.81644559291539 2.68476147495611
1.54528979223775 1.77834526815686 3.98202750084841
4.09877872181485 4.17634132494581 5.40068465244820
1.70419724320725 1.89357491185854 6.59758547466317
3.83594997842953 3.87330269766877 8.05353467413384
1.57980596667855 1.80126108273838 9.29837024293227
4.54646601131821 8.73624074406747 10.6212309259787
1.94509672932436 6.38936340611104 1.40775084272183
4.23592098958991 8.31041259618240 2.62118760272989
2.09478566688861 6.22171078552727 4.04364107332518
4.75872227217674 8.86678378369945 5.28781536447072
1.94806665374925 6.19443043170031 6.56063550290221
3.95888220846831 8.29717335940691 7.97202850196070
1.92901984542357 6.29389580869423 9.47032825181303
8.85813585634342 4.56575107105430 10.6934933102354
6.04200926431328 2.33413315889952 1.55855449021099
8.40548850851786 4.19464599727423 2.68512099278949
6.03712266508823 1.95202567538885 4.12652640036598
8.80666867066115 4.53609691370486 5.41957976162558
6.15341884380858 2.01917379461206 6.66044311012105
8.13431880113083 4.00185289610172 8.00127894236084
5.91351057329507 1.88051031412395 9.43172422360908
9.35656255163259 9.13744621611295 10.8663584298837
5.97759245884163 5.98028314692464 1.07122567680159
9.16272209265871 8.90151438305290 3.01210671844476
6.88484846732479 6.76490922120617 3.72642840443629
9.40822984269266 9.08468006297731 5.62071630164714
6.29389637121267 6.21329299101466 6.28751310622729
8.89330902015073 8.74013246724161 8.16296486788851
6.59059889703004 6.76483760762154 9.08596467962854
0.808331117478557 0.886383537326249 5.32747200479671
2.93754018495254 4.66158897956884 1.26753342566084
4.50356545148384 2.86678935161032 1.15698618063801
2.42831082178965 2.55599053457109 10.6602999648397
0.669018064800897 1.07132569166187 2.68223124364429
3.08414611058090 4.82422272725071 4.07122804192856
4.59550787559946 3.01906978091901 4.14614212084761
2.36102553623819 2.61827959475032 2.72063811699011
0.665927637682856 0.982045048808117 10.6465512949175
3.13610605949579 4.89332609163254 6.66418338603803
4.70659993908372 3.06348853380975 6.66746063738823
2.37363647015438 2.61004566852266 5.26795378274863
0.892321159622642 1.32857844259562 7.95092648643442
2.94114724533376 4.80842582388608 9.51389584472834
4.65023106402706 3.09232334475092 9.31405235898369
2.57344220324316 2.77821000222909 7.87989864242938
1.02432015631812 5.31673714345481 5.30885226910780
2.82090822830390 0.422981055797770 1.26605830126087
4.98687105669187 7.62902290937426 1.20846363774222
2.88407920639302 7.04545112767562 10.7323328810059
1.21678776974980 5.58513511645688 2.67832210468803
2.88032131321558 0.423221705966138 3.92005689718561
5.31523874851411 7.95334218763128 3.88093036558140
3.06608268704746 7.01217310366366 2.75114364073045
0.954504832622389 5.48102598969809 10.7389303651191
2.94719935749689 0.524277078701905 6.60297827680457
5.01199045284671 7.75325543257304 6.56982868133940
2.76855773770447 6.94213072039934 5.36045125760322
1.09934776141603 5.44242611850032 7.98101265505179
2.71642352786417 0.419630488635824 9.21849439189722
4.97446850689944 7.70106913388314 9.23164040355023
2.73839255307418 7.13836281045206 7.90163808098166
5.30892380413638 0.846919695045646 5.26878011524644
7.71314974157432 4.90666031618568 1.27675002518389
0.422119842420691 3.27228835398669 1.37143495039235
6.72245258720868 2.65885082997343 10.7512441420841
5.67450469597479 1.16652637855750 2.65779088657609
7.91115639951950 5.30295835701586 4.04267073164909
9.14606708732663 3.41732451869550 4.13348409036103
6.98395373934264 3.09423073538419 2.67606750986235
5.11536906830120 0.663822681773619 10.3464676848115
7.64630793172969 5.06120793729154 6.55771408002371
9.25676506968419 3.55147759501086 6.71696256089143
6.78249781025911 2.83425136094875 5.33918033154292
5.36770639803039 1.04670036597228 7.90335344899092
7.92091842290005 5.10243603100430 9.25156937998730
9.29030815097241 3.40519877027669 9.52393882197989
6.87739790176937 2.96882866105970 8.00820435435386
5.31400359742134 5.30946124896361 5.36492281933145
7.79355531768795 8.71288808410601 0.786394591913694
1.05512927965195 7.87729565100996 1.45415069536282
7.01153311331125 6.75853869810947 10.6461512667823
6.03253139305674 5.89842994730554 2.65453673695428
7.60921528437307 0.775079864763873 4.24242649811864
0.949808449940765 7.65647486007520 4.16536340150736
7.86160857982413 7.79328364104993 2.86839919259967
5.20073720809973 5.10024826742461 10.7598860614564
7.53438608776637 0.755813028671723 6.77329207422364
9.48717984504541 7.73198436600886 6.60460108536123
7.09048052634660 7.18678328163061 5.27923315673927
5.95251169506049 6.01745750825137 7.83144094721049
7.51712378536970 0.845636122854674 9.30899718088876
9.70364471513924 7.87896816200360 9.78520230140515
7.39847658859294 7.88808664027261 8.23978288076519
6.95491242397911 8.88834100241921 0.335374063273958
1.50207202470877 4.50239087129877 8.05427117105419
7.91434149976099 1.03750763759625 1.96545034469165
1.24056731348004 8.56028407895942 7.98852503452745
4.83761596729445 4.55809621668049 2.47550652405082
4.69065808240613 4.87824723787571 8.15325050221117
7.77824786488599 8.17222667784944 1.76157091948431
6.68603697837529 9.05758341714273 8.20270679141485
==================================================
Total energy (eV)
--------------------------------------------------
-741.695873137633
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.49366045437957 -0.495572170865838 -0.212956762484499
0.583003571903014 4.897593316191302E-002 -0.341742275524557
-0.674581338642010 0.461240404158840 0.239818331901819
0.306450526787219 -3.211514850154702E-003 0.777429675000774
0.322517800042754 -0.260417976668559 -0.546768984592454
-5.621828792430295E-002 -0.746090987283703 1.61135680186642
-0.861807259994997 -0.361233423765786 -1.57132066382780
0.832106222839872 1.79266843313983 1.28823516320454
-0.598637692308871 0.194677041473114 -0.336299809358164
1.07293816243403 -1.95558717358344 -0.380559121867278
-1.88372579390689 -0.381015179864860 1.18892100298300
-1.56297903525784 -4.724677021501215E-002 -1.08905223687465
5.823119337504435E-002 -0.197111077337856 1.29509223585926
-0.868801756265702 0.152239150022179 0.693326972340575
0.873730396208078 -3.215166699849187E-002 -2.13788200744947
0.307039150096115 -0.436307994468593 0.576349457318212
0.331279699579573 1.63447055859058 0.332208549046686
-0.470061899631035 0.474964621639363 -1.00275213805054
-2.02643238910050 -0.209476953585315 2.05660172905858
0.638568468140418 -0.197325992328441 -0.524015510819222
-0.152984732496914 1.45882689183760 -1.69076882862668
-0.337106857293455 -0.101564859228836 0.204455081429065
0.648343805935346 0.599686692691347 -3.785685701261881E-002
1.20803984184435 0.116519522328412 -0.202230524466511
-0.455781102693112 -1.16994673786123 -1.25118819696231
0.561597754189834 -0.147361429118380 -1.48021126994763
1.14892037125146 1.32577829425107 0.880459542511177
0.369950657110339 0.359442323240092 0.524129243196423
-0.877351408660923 -0.141685079187784 -0.854183959997340
-1.46310174305639 -0.513158848103782 0.578582118860421
-0.254243565307749 -0.463906335819991 0.846619849042632
-0.287308349720041 -0.725105000824960 0.120476316965706
-0.297057174878760 0.242058605621854 0.679239572785688
0.150712856425519 0.134629684450736 1.32882129700651
-0.290346827642426 -0.727190148822713 1.73622685425270
-0.756786145266529 -0.714664578032532 -0.607409772681339
1.53356725348034 -0.621104673067388 -4.690184504883099E-002
1.44524312479877 -1.58285264055822 -0.289818206653420
-7.306802576681666E-002 0.192276508789004 -1.04047170053909
1.13392246522427 0.237160300927756 -0.780756190484087
0.362406320628317 0.666501119406746 0.590718679727177
-0.450482648421768 -1.02143216291255 -0.513132148897239
-0.455981763428242 0.568535575215921 -0.294365447432802
-0.479548198542603 6.749307915792448E-003 -0.471609777523641
-0.935992603409838 -0.674007176615055 -2.14392447805499
0.284120728931512 -0.250019204126615 -1.71044232786498
0.158188375344028 -1.75689744341012 2.15606893126030
-0.873905299651539 0.159747967847514 1.39312174655112
-0.174034489498574 -0.417837887571251 -7.356189165041130E-002
-1.248393885827012E-002 -0.122894509072750 0.187629236293894
1.31840408726356 -0.977319503948778 0.283034706516982
-0.580114174524880 -0.398375142298000 -0.587750635440860
-0.886814069928061 0.505181783810165 0.580529326140439
-0.938956181490541 0.519574540043026 -0.403221971869139
1.07388833001662 -1.47254584911158 -0.922561548475821
0.441237005742506 1.06254403506111 -0.727111103286917
-0.188839307148060 -8.161073865694178E-002 -0.398179212957174
-1.23084221443931 0.938894818161694 0.190324950740471
0.627681912195710 -0.874721979846357 -0.361630706823134
1.29464262296315 0.557980306958835 0.213263182517486
1.10622445102094 -0.521300410072149 0.496264395964699
0.186021873907908 -0.353805165897327 0.451597969692721
0.914618420506369 -0.510033604741458 0.567881038563279
5.859842150269792E-002 -0.448043744271459 1.62724562955186
3.856975157419170E-002 1.20725651403072 0.495842534587380
-0.950673394165827 1.03155923299507 -0.795910093853458
0.984804344154598 -2.26464243772646 -1.32166439295353
0.275313242505538 -0.984525034601010 0.109414737109798
-1.01559676537448 0.120807949744939 -0.358158984343934
0.212799532136916 -0.582217646504722 -1.88623082534481
0.862831886917848 0.490895536936099 -0.153229580227268
0.628970657544131 0.507628366197126 1.20895693140260
-0.813855242919048 0.725640839293276 0.260164305789506
0.463413742463148 -1.356090505081063E-002 0.453779369419776
0.550670604610582 -0.752417925084608 1.31158827079851
0.118611948458333 -0.715707233390551 0.422546799017610
0.830569429793895 0.253360039948428 1.10232622951296
-1.00198390761378 0.849761589389526 -0.155981514559973
0.138748913831540 0.604576241595164 -0.390708174462501
-0.642463379375729 -1.13786623857428 0.147444046464902
0.154047702115435 5.979724419173475E-002 -0.412135111243081
2.15007247008002 -0.463402920283309 0.725539553434313
-1.51309706477958 8.821436810300612E-003 0.329240994913618
-0.959418131389440 1.01173654523888 -0.342994950350511
8.090152614607286E-002 1.15883178728173 0.533214256661440
0.219110571268015 -0.303100763471382 0.123241679052571
-0.816800592963009 1.63278761050643 -2.18003860615166
-0.130139241610524 -1.11697321731645 0.456935928015564
1.16681710543537 1.32324709088539 0.410829778670305
-0.335521410831193 1.28903385325689 -1.76872381262190
0.439013853304414 -0.380180081563247 0.933186907109064
0.604861059541091 0.435736818806395 0.552993986605800
0.531105012216622 -0.574130999117599 1.29573214025282
0.457641906787539 0.371125439894468 0.783909653372604
-0.386547123621801 0.256324537761014 -0.473555279844808
1.28566556160623 0.399701930080675 0.201121887716520
-1.50455876420154 0.383968111859647 -0.951882660935054
-0.590659849785642 1.02016121927466 -7.971126295812016E-002
-0.236291985339324 -0.482505953669460 -3.050995583814273E-002
0.348378381672076 0.431552186403441 -0.191492623073115
0.355010031165399 0.151159725672575 0.382348927864165
1.48507503469082 1.66986012326364 0.210872453272263
-1.23484093435728 -0.296948313323745 -0.735652818425151
-0.647913940825343 0.375266109373061 -0.866404369145121
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.44785304831532 -13.6889924241523 -3.31987427227581
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.248871071423859 -19.3957754101261 -6.66004876452444
**************************************************
Configuration num. 553
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152282814902202
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01510013303741 0.382803226037431 0.134651497804388
0.827270352398167 8.98178602363353 9.823035522465215E-002
6.316655375767979E-002 6.846244457230394E-002 10.6885196442018
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83249881940152 4.03493554445526 10.6487969174603
1.48347810835492 1.74009941739807 1.33199780648777
3.70163357780979 3.76974293182847 2.66054777599619
1.55940720496572 1.76510301808269 4.01816019803529
4.12331940950706 4.14646408195706 5.40253330046449
1.69558200396056 1.89881512444466 6.62813908190899
3.89111924832872 3.88825121392625 7.98690273109408
1.64001262961987 1.86069122466690 9.32813874617401
4.50417755156474 8.70825845457664 10.6239179915454
2.02443208370935 6.30178390742112 1.44086646106131
4.20688640176680 8.26222387736410 2.64353977923139
2.02672524459036 6.19646031606738 4.04479076301091
4.76017161194355 8.87651520872583 5.28369869033281
1.88118183138655 6.17486766838530 6.57190472706907
3.98094375990310 8.33506476613978 7.79052837192059
1.98753495500528 6.31155262349482 9.51134303420586
8.83816955481671 4.67662570174191 10.6251301848663
5.98475070758770 2.35691366497432 1.57524288458515
8.25647971825537 4.16182345367744 2.75351169589954
5.97955628313934 1.98158317976944 4.09465427541852
8.84950709521132 4.54686253533951 5.41410145959910
6.15375106181791 2.04407267807022 6.61123877551530
8.19483734549326 4.05534406260598 8.00996904341833
5.97999507419613 1.91995550682106 9.39187720979507
9.30086900725394 9.04840273254439 10.8506976979338
6.07165073515535 5.89771369108949 0.980392907807847
9.16719005838966 8.90344104573814 2.97262504968809
6.90494213535323 6.78930594467737 3.67197226432831
9.29963029221932 9.01402870007163 5.60372973618019
6.27430327688087 6.21563845439007 6.32885835205528
8.88592007265487 8.73880709871245 8.22842785910716
6.48691500070344 6.81111006094859 9.12983127097825
0.737532230861023 0.961088621462991 5.36589728620454
2.95523022617335 4.73610845692519 1.29119995696722
4.41641823010953 2.77925676416914 1.20385234442244
2.38935339814485 2.53255662733402 10.6607124142333
0.777083103020723 0.936479881889274 2.66988492964742
3.14692852110775 4.73210739088285 4.15046294190062
4.62054070935411 3.01337250384424 4.06495131471982
2.42025772449504 2.64842055362665 2.69338529615618
0.572380450329487 0.927470213399815 5.225183662906462E-002
3.10379762978195 4.79689815002362 6.72707083795791
4.67575174623516 2.99643599603023 6.63029205816366
2.38872725212227 2.55934410887475 5.23765061148802
0.863053232519431 1.34383773192039 7.97006598214422
2.92278592102183 4.86306925106924 9.35290066602831
4.64886159076086 3.01918805125126 9.37848083494012
2.58182439455184 2.76188526846762 7.96106901897886
1.03834594592687 5.28985225930508 5.31976027514495
2.81246539637246 0.373546590137052 1.29993718563583
4.98463142811398 7.60217108222455 1.27295465610661
2.87254925797342 7.03807526642513 10.7263779057864
1.16622737408543 5.67377323952235 2.67685458070677
2.83726040453419 0.444317270454390 3.88118529519830
5.35063360621429 7.89202259973628 3.83910796776551
3.04636660223413 7.05099705448103 2.81328299019893
1.05706705469122 5.39057388577219 10.6651331273849
2.88155143154811 0.523843146653837 6.56749775012109
5.04468143928406 7.72307983375653 6.52442018050916
2.81978067924371 6.91168062760494 5.35348258926512
1.18756206593109 5.46763103864141 7.98940507210058
2.75201297476191 0.425588148575517 9.23317941068618
5.07765256366256 7.69657143035966 9.30298368051771
2.76846047228421 7.23475500805364 7.96146025690935
5.27174968399524 0.953892111006931 5.37643429823295
7.62343726935633 4.95712550216533 1.15443073887178
0.406898326689006 3.13708981890992 1.37209378134015
6.74737770541378 2.58677758036470 10.7629342228113
5.47994024834598 1.18994964890599 2.67535537869382
7.94989447968941 5.33349280397044 3.88479333585398
9.17362494123498 3.45220300054970 4.09941241394994
6.93675333045739 3.14653599663655 2.78863575871376
5.05049908093889 0.748931283537898 10.3889740803063
7.70342022822825 5.03675224876755 6.51511077827347
9.34058955651973 3.54809351709102 6.77218286660122
6.77745064411416 2.82178529827966 5.33974347885507
5.44121023753301 1.03901126894614 7.92470308361708
7.79812430060189 5.11311874686201 9.29119974993370
9.31212826070097 3.47790490904548 9.42774602882569
6.84773432776159 2.95764786666247 8.03541506667907
5.30546101781269 5.27102366698116 5.40312790569730
7.79089005920127 8.68200178842925 0.743123872001977
0.944511908609317 7.77277987947959 1.42686072437539
6.95720317047199 6.85148417596662 10.6207590159780
5.94828106886455 5.98827535075486 2.59536550083947
7.59557570295484 0.714794398993855 4.28435730309906
0.865998304785930 7.69525550189818 4.09257285395144
7.87003541894601 7.69758227511401 2.82745428302273
5.22330866968259 5.08309583779819 10.6913625305747
7.52880210289046 0.837009666707198 6.66049292130138
9.63061886240463 7.71098935868685 6.68025866072749
7.10708978933822 7.21200471537457 5.29780359644752
5.96059469510833 5.98584609661418 7.89415549729340
7.52646641365026 0.809907985520123 9.36443866793911
9.67413385550633 7.86662444728942 9.68207101363645
7.51722789893662 7.84839015155693 8.23856297507978
6.91784852117473 9.03791959903692 0.242121971817877
1.37971633830023 4.54628082622762 8.12402464850692
7.62644377905905 0.814726785762089 2.01064648399677
1.19338243411935 8.91356518108507 8.13101543664233
4.96224208369572 4.51261296230546 2.41259252378946
4.94601466279976 4.70093584818860 8.12824921149170
7.69160226944855 8.01167364120401 1.71939098293618
6.54824678959255 9.04319905005786 8.03607834882622
==================================================
Total energy (eV)
--------------------------------------------------
-741.266512906837
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.17449144864382 -0.437654206606645 0.135491590828101
0.886069342561796 0.147161053784796 0.499852661732369
0.846663673629165 0.860266700495091 0.689976380605141
-7.591104818998338E-002 -0.557795401039949 -1.09913732546574
-0.364690250611237 -0.821978641535157 -0.536975871414967
-0.940218189754996 -0.273340458935744 0.941775061062509
-1.47077007130120 -1.33921829786487 0.274038511734286
-0.586478528018448 -0.247302729321857 -1.58260499226325
1.15221482380305 0.598904023294243 0.894373408243963
0.721290978974710 0.221458331173927 -0.833290342147027
-0.725671475723387 0.446807517809223 -5.211541419558771E-002
0.759568075577382 0.459439415983667 -0.240482866387013
0.352676788389658 0.479615456024988 -1.27324964581917
2.27006093997224 0.981198377180400 0.520244102656304
0.339760502712090 -1.17654914835331 3.07192471881433
-0.506253386362420 0.449394919236142 -1.85475370036314
0.144579458923317 -0.960310355455983 0.583648781343728
-0.400875437274034 -0.447376809654639 -1.52762546553256
1.78001616999888 -1.12211406185669 -2.29781326275103
1.24129254249525 -0.816702557827455 0.760426234469021
-7.463765676671741E-002 -0.658555466212395 -1.69380894602899
-8.417195248729971E-002 -1.50873117374504 1.67121079892376
-1.03086640495621 -1.35933081497445 0.637401196943224
0.361833661030034 -1.11809726477908 0.981977206355065
1.97546666690663 0.711204368367394 -1.57836936008302
-0.534620095806609 0.156169097310672 1.32052818369294
8.435905683958406E-002 1.20161183764972 0.626179136609319
-1.95647952236129 -0.775042392180820 1.75102861527972
1.35328867775114 1.35315771405222 7.586696874107735E-002
-0.629365498997107 -0.360290209046862 -0.373938923569528
1.47349014063171 0.856915722397980 -0.496514032678367
2.09804271870046 0.740892234049730 -1.68644418817799
-0.217470315435988 -1.05035949986910 -2.935982569226304E-003
0.284280642830844 -0.235587459225052 0.399718065632540
-0.608778934754303 1.43889025697996 0.156247550513483
0.570523776684716 0.990597481895306 0.123034365785746
-0.341366122684091 0.235863301772827 0.824181431791642
-0.849441522827227 0.841616261665361 -2.34705777123664
-0.195297256613585 0.491534665547828 0.562112218659832
-1.01423801137660 -1.18806967446982 -5.482419794708376E-002
-0.424876383201876 -0.691339381376398 -0.941941430414857
0.114234730730259 0.212528422856697 -1.69463330035194
-0.575773233363188 0.849698366673055 -0.203111844283106
-2.636459928624675E-002 0.628759210545477 1.19085019984266
1.15628053422491 0.726353294580156 -0.624238206119082
2.66949013055529 -1.68370617642958 0.822931528138753
-1.34691074845334 5.685679930630325E-002 0.435549042954241
-0.103853269522704 -0.148609630224502 0.545413531492624
-5.714080956294636E-002 0.136020604968086 -0.766747683304341
-0.588429522911967 0.498808944863276 -0.495394580895337
0.488056318592041 5.980022266176423E-002 -1.74551724210967
-3.645999765383388E-002 -7.997163330857735E-004 0.433579395515889
-0.277640338451080 -1.20817502610318 1.19056699380728
1.32907397968572 -1.09481895249659 1.29287731169655
-0.142981956116909 0.735905950313557 1.27465562836119
-0.528087045717324 -0.489087438106241 -1.13200583011983
-1.10885714614442 0.524529331012783 0.645802282891784
0.215418700248627 0.448274405638960 -0.553723151502833
4.023974391504680E-002 0.121197388028454 0.301540314628278
-0.734395266318843 -0.497187316640851 0.410249864355455
-1.69928934838811 1.78032331943152 0.389563898962569
-9.286858668930659E-002 -0.580621767444966 -0.272763610562485
-1.71037176282490 0.643128352391039 -1.53527819573808
-0.208621413120076 -1.47830109733015 0.417771372214488
-0.839392659703420 -0.620130832252634 -1.10905170300374
0.803441084364408 -0.838819524176777 1.44397400511060
-2.42220818916448 1.37316495127038 -0.195672950107545
0.100292453568236 0.127190101440531 1.94581791051851
1.31563429341314 0.635810866687713 -0.291431151437182
-0.465898892278699 0.349090082160429 1.13701541375286
0.336392488777500 0.386840037777315 0.608752594996971
-1.16892279172761 -1.49562710752863 -0.875501505261025
0.492061554737217 -0.221063166427027 0.274437609071016
-0.727705733053174 0.604417754001280 1.22899856970003
-0.454034723484742 1.03543857883408 -0.293360094737202
0.391829031955310 0.582876409099505 -1.16413337831659
-0.601032196359356 0.990877654210459 -5.572827101895766E-002
0.443668497722080 0.269820055969112 -1.02610016324320
-0.319845165836741 1.49431365274583 0.674147422284956
0.817468113126106 9.723853618168173E-002 -0.268417113432670
1.26982063953188 0.925991958721107 0.212266309438615
-1.91125653673857 -0.582065962682247 0.567951152687365
0.176438110801264 -9.237601614934877E-002 -0.255980928681962
0.416277208276140 0.688128684702226 0.645650185873946
1.42743628296707 1.120597533109931E-002 0.618979583806180
-1.68429048303363 0.936977446008902 -2.05262154857955
1.67768719095131 -1.35917214085856 0.902479549199073
0.900917861921153 0.939740749657980 -0.969670623553141
-0.906637072913475 -0.261975798990698 0.146181748240917
-0.275359385296125 -1.15962110501485 1.45451993998942
-1.24265308907964 1.40313041672811 -0.425391088604299
0.276201114402179 -1.05489898789788 -0.165498042810781
0.543201074690867 -4.340174882477464E-002 -1.17651310994005
-0.405013693004141 1.45810407640203 0.440258964179086
0.524579800913772 -0.881862232852068 1.01442557544905
-1.91137415839324 -1.70063935115293 0.176445869502332
-0.382192132138623 -0.246932908260853 0.400244656620075
0.779088638388858 -1.53865137868381 6.625250358670237E-002
0.466777006732902 1.26611439474024 4.239901222745595E-002
-1.02641138920290 -1.58630663657009 -1.06755245119008
-1.10063204080004 -0.429010918754430 0.544249476636190
0.840765940804489 1.03983002482454 0.137348098614831
-0.414523324560807 0.593502834689499 -0.651699419399638
0.649360121357494 0.119271270900481 -1.152450166296327E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.5004671336065 -4.21813858556226 -0.813757265911754
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.5850111121932 -14.0866218419806 -6.40341100600905
**************************************************
Configuration num. 554
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.152282814902202
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00750551705373 0.376730710859018 0.148305276733344
0.827525914049304 8.98793933940263 3.980491519259156E-002
6.320309375853095E-002 6.850204809084522E-002 10.6947026396901
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85347144120810 4.02339924168843 10.6242908412086
1.45228768274870 1.69017971671367 1.33162984252704
3.71765706317086 3.84817792143939 2.68103049785883
1.61942250996916 1.75564356405261 4.00471392828934
4.00180107927792 4.04716870877613 5.29234997700067
1.50426886848637 1.91953259261160 6.62911618076463
3.82355271137331 3.88557718903093 8.04326502488761
1.68898590533227 1.85793063483548 9.31388604745108
4.53770944959238 8.71565986801059 10.6342858735607
2.03965110582726 6.23407677255229 1.35633117913056
4.20529179006714 8.15751649821330 2.52656508891389
2.00067839121960 6.18393283687031 4.02854413995417
4.74480403216411 8.82124897580117 5.27800734840979
1.99959281279634 6.23410998744135 6.64418957228880
3.97888705621306 8.32719707441724 7.90946464414206
1.92312779625388 6.29326178830280 9.45237482775626
8.74894443202856 4.67817940042931 10.6754686790846
5.85227206501923 2.35922882928490 1.55179411458768
8.20909559067806 4.07132975242147 2.70812293002082
6.07822011537542 1.91544880982367 4.10924443473853
8.74267866995269 4.62799415891367 5.31050669958962
6.14838309496590 2.02199447311550 6.64573143525525
8.15413376109041 4.12735503797056 8.02840658976929
6.03016925876894 1.83190171461491 9.48006940530824
9.31406890947034 9.06860174718081 10.7847149055605
6.09264701515681 5.86887262408445 0.934924593930596
9.17362618361190 8.91597378600357 2.85365621707072
6.86312598956204 6.82777208108174 3.67663431011263
9.35636647509921 9.09528007227017 5.55710562695713
6.17340825884235 6.16617640071782 6.29974359540949
8.90901576943829 8.75440139799108 8.13438094148646
6.51123393384571 6.84364685696719 9.03022142900862
0.705068010679670 0.937450390660406 5.33756748516801
3.01081027493923 4.69464962736701 1.33004903426143
4.38085640974486 2.93556814872427 1.19986488332342
2.32579960250178 2.61450135813228 10.7168713547148
0.822586907706672 0.884519856845543 2.75793637894238
3.14494430210565 4.83384802668957 3.97251410719956
4.54973077718139 3.00982306274542 4.08514803518328
2.37001229850187 2.58540945045300 2.64348919536837
0.702403195723569 0.860577918291720 10.6682035400580
2.98214662803331 4.80193758408752 6.55592957452109
4.63230493376324 3.07963043345867 6.69402136768498
2.33687043155486 2.58488485651624 5.31605324850770
0.773797082865810 1.40565403403667 8.03261448703920
2.99547074826504 4.81319962283994 9.43576908658814
4.59511800232250 2.92615793370839 9.40294096223490
2.52723008439176 2.80439733073071 8.06177902218369
1.07184265268560 5.26269166844171 5.21599759484265
2.78285536410844 0.293641509972430 1.30458122826755
5.03034465999924 7.57024513921564 1.16008773578865
2.85872199085461 6.95613763015442 10.6795719323086
1.20680518169649 5.64246248371452 2.66576782175601
2.88720429190383 0.404938524289757 3.98290308497254
5.29080599611716 7.83634176545728 3.87476413813829
3.04050148901129 7.00451001878764 2.68775796033145
0.869962735273976 5.32569679301062 4.542582342485162E-002
2.86099628059611 0.484397159761596 6.71507662996947
5.01764485059774 7.73793656086314 6.53897475309896
2.91376091427683 6.89145961924243 5.35845023554875
1.03906110656821 5.42332715447459 8.02492636569394
2.72657634329423 0.350465871833959 9.34094605370666
5.00045142678572 7.65421507047462 9.20844752342461
2.73643532289626 7.03549946536469 7.98059270258548
5.23701852418480 0.931102042655836 5.34770765191350
7.56563564683336 4.96962396902535 1.23426385378983
9.12246135222354 3.39974459071252 1.37017935305158
6.67119946541472 2.57995391435735 10.7882589545400
5.50924585948424 1.13754975291195 2.63634068781115
7.96880839311886 5.27292200556178 3.84950499735198
9.24238759980491 3.46409273051462 4.10425259327279
6.79208932079655 3.13042907378505 2.82887948530119
5.09224963000519 0.687624987903079 10.4435772075827
7.71063759273352 5.09206136502781 6.59119591435589
9.31774474131751 3.61294101237363 6.76041546349999
6.82353374917017 2.71588689688624 5.31837078332329
5.37397640947371 1.08110562105113 8.02306331854264
7.73506357773287 5.16504891913289 9.30839150917297
9.31068143323942 3.57436289310361 9.49384209695129
6.85213723866069 2.96336044588122 8.06755837932338
5.30333106958659 5.17488926679504 5.34490704890556
7.75929576799147 8.94273638036108 0.730183199051493
0.969445762980126 7.73188846854502 1.34490713494164
6.86636363838125 6.84639094959202 10.4982460505270
5.97651072839074 6.02793868265350 2.52128177075585
7.46923449239065 0.706104288289919 4.23459793928561
0.854337511277367 7.74190609541530 4.10086200851469
7.88025844141604 7.70968842274046 2.73576178853870
5.16549348804962 5.13379148817317 10.6658147117992
7.47506494148716 0.814559563764732 6.79840889584733
9.59504697524714 7.77409005877069 6.64602673544175
7.09602998657347 7.04293616281860 5.30115771445777
5.97559806824501 5.95704952880214 7.86556139438045
7.54591990402796 0.920069453032789 9.39634593552342
9.65214104331788 7.82861442606904 9.69302742047391
7.50040665801354 7.99208322275450 8.21235401023211
6.83887050250284 9.00658011327828 0.209688725241632
1.42511293850675 4.50622878556771 7.99866116116363
7.77120799063308 1.06333043341653 2.09065265971374
1.22136674240001 8.70905893636695 7.88125500801992
4.91423111640247 4.53186716423096 2.49229490431560
4.76900142499009 4.85685720592150 8.11035387942783
7.62035295717835 8.25295251111688 1.59799540833225
6.62574344130606 9.10958735055289 8.02970256459643
==================================================
Total energy (eV)
--------------------------------------------------
-741.993790345678
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05222162647463 -0.133485663770760 1.29896503723861
0.573181786105545 0.745257091678107 0.180184734687488
-1.13881936188736 -0.490400109819635 -0.356615624443626
0.299802430447900 -0.141782761140341 -0.401685694503656
0.349235926999124 1.24471977640750 1.94569170571657
0.584927615846633 9.616459079812066E-002 1.54571702600233
0.112625311400974 -1.15032724561225 -0.972836618163766
-1.42877354841291 1.30528292378198 -1.296610106557095E-002
0.595289332523793 -0.334545347584819 -0.102440897121281
-0.428764583700195 -0.650424191050559 0.756718193756905
-0.106971480981823 0.724488319241561 2.05930404742242
0.632467904898735 0.798692146367796 0.366282352539314
-0.253982170572497 1.11064627979640 -0.718588639657889
-0.718491635020758 -0.438706084311483 -2.46433078287805
0.163996963217547 -1.34551575236418 0.716340561147542
-0.151133904965897 -1.59167590881140 0.144133254731408
0.261525026779924 -1.49649361861101 -0.474372674456098
1.06338370588420 -0.938168653888885 -0.193799949530287
0.839013020965384 -0.825237565637042 -0.811023045776228
-0.677913016280749 -1.54788540004551 -1.32685989775922
1.81542717375976 -0.474641797770562 0.245610930567667
-1.21585513653876 3.291177264360301E-002 2.16932355818930
-0.325473543046342 -1.86684510351197 0.519577389625131
-0.735676883238536 0.991114231671095 -1.60430895487180
1.05208010392183 -9.097332036810604E-002 -0.807561811294840
-0.694874268271389 0.543764477114170 0.460319931423326
0.169224499847767 8.875245428118114E-002 2.18639358322184
-0.765083481826084 -0.373651123197909 -0.772604660417377
-1.57748810074048 0.270064022417639 -0.613667742780735
-0.854407698534678 -1.12609773472234 -0.697479939867955
0.310480915745338 1.20614656335657 0.427431576805296
1.30464945656125 0.747669349482899 -2.74170852902327
0.338253622924092 0.127676422624563 0.940578107660688
-1.17708562556561 1.16972927072238 -0.874501713137907
7.291065520862559E-002 -1.33897113096288 0.663572301107820
0.132888280428574 -1.12411383106316 -0.294628582802918
-0.645040658087839 9.572290870611004E-002 -1.09046786547505
-1.406766964334932E-002 -0.976537557733409 0.468754128306933
0.440999127946734 -1.04796647081525 -0.459803279657408
9.118007417446782E-002 3.606741048490485E-002 0.246512649305275
9.750577642578552E-002 1.18501522960363 0.418437619389289
1.00277390213641 -1.16806292618190 1.48235339901034
0.362911169796817 -0.610111756083807 -1.34565165395745
0.386928322943826 -9.731110109124842E-003 -0.126085918697318
0.752414675170319 -0.502061939304928 -0.997405898991305
-0.942174914669574 0.208255812860797 -0.813230602323739
-0.696129735900413 1.10727124523964 0.355998247312797
-0.636799116650138 -0.731266369004015 -0.570570901071890
-0.920650010146911 1.20382911096393 0.356393743589558
-0.110394125458358 0.948865462138382 -0.465008092172209
-5.169524990091302E-002 0.534793786451394 -0.542948786121726
-0.126375990120848 0.120579560095998 -0.175096578352245
-1.00537981119168 -0.544799450024942 -6.488329026079978E-002
-0.212967282159945 -2.465552262382324E-002 0.186985298524807
0.698677771122086 7.432742371486151E-003 -0.241744636595693
-0.188381735506066 0.272230436711090 -0.190190356932549
1.19320558387953 1.30866099022454 -4.282859835031628E-002
-0.923373842569368 1.06587141651912 -0.872740993196048
0.786502225928806 -1.23567879551304 0.658108252208341
-1.87742920945519 0.162490663039538 -0.541254037433826
1.04041783049298 0.587303325007519 -0.418658080445305
-0.469313532420152 0.508906112547656 -1.21843211097343
-0.614004102795012 1.08192525166910 -0.685476574473787
1.40396031522244 1.28333657863137 0.843159179812534
-0.495713661513559 -0.249631361112318 0.258962613475700
0.494318512270723 -0.396181671109571 -0.367204039633744
0.426168306970987 -0.205119227797156 1.54382677843714
0.468032999559358 1.03909412376199 2.84452627274491
0.199728658856291 1.19402614564627 -0.101881748533974
-1.41177358034433 0.924434142087287 0.837897828783036
-0.814094398764083 -0.310354816135741 -0.643766343709203
0.175877003292258 -0.725588441924260 -1.01589789500225
-1.35121449574573 -1.134291676464023E-002 -0.119658090081213
-0.659361609523727 0.186581664946424 -0.501564542213850
-0.634204595113552 0.149858099148187 -0.202162144435331
0.269285994868303 1.76722833591881 1.11799064801626
0.309954904509813 -0.253729032766614 -0.991102970184098
0.507716769305641 -0.121685243906250 -0.754874247523190
-0.714799817902572 0.410008712109936 -0.157922970262750
0.702241341557414 0.384364207744077 -0.651133769871561
6.157503904720333E-002 0.454337697321354 0.379322964124570
9.230081645378053E-002 -2.53982644131755 1.60250444936155
-0.937896666218641 1.10936684591742 -3.095308824610819E-002
1.74301516776039 1.68475619896049 4.17308852150865
0.816010830176302 0.482724453228380 2.05129429473969
0.375282898814446 3.994792799018301E-002 3.405069344301247E-002
1.37312057060794 -0.956973141196057 -0.940813398443266
-0.402003475995266 0.176774561070843 0.233577615877236
-0.156321950445134 -0.683307216226196 0.369688825148243
1.08101466936882 -0.684820586238670 -1.45109346245134
-0.276658138756312 -0.244037465066063 -0.574919969122607
0.575123967859044 0.864301216104483 -0.838118991888603
7.505312514130201E-002 -9.217233446944220E-002 -0.884496687348074
1.14583657814948 -1.12423781877149 -0.638340162646236
-0.524293414315669 0.517002353261563 -0.437265969196986
-3.12111066037477 -3.32169128640914 0.814928775323377
-0.231467526785837 0.147533192269965 -5.054719508071236E-002
-0.110101075241226 -1.065702768840582E-002 0.242214128417076
0.628245970626654 -4.357956324722474E-002 -0.283535919968454
1.03617158393341 0.229749905340552 0.382774873326665
0.751302479171406 0.410481022213874 0.261677683773867
0.444855784643480 0.614792454200972 0.205227697722805
-0.137548071704900 0.226453277292018 -0.255488505375220
-7.138735304602858E-002 0.369235857967283 -2.395042598606089E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.14430851661041 -12.1823983827829 -4.21936145709433
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-13.0924532708351 9.42458230583099 -8.67422355868658
**************************************************
Configuration num. 555
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.148092515987666
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00522321765131 0.312556903933832 0.107009425190996
0.826858424109033 8.98373957460853 -1.299666634685743E-002
6.331881120245272E-002 6.862746729798923E-002 10.7142833845455
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.90350220884160 3.99061348240393 10.6973925919083
1.51490188330759 1.75356566574946 1.26309865900854
3.67809303971864 3.79005718271251 2.71949487294155
1.53887325804257 1.73696831522097 3.95993058400937
3.93909712136457 4.00339201187666 5.35925197467402
1.55637325798219 1.93741962297602 6.66410260232090
3.81496621601282 3.81993988664196 7.99249261294265
1.58426339020156 1.74700861094967 9.30599355201963
4.42367996608853 8.57536216958837 10.5379307319108
1.89371654350176 6.14890955963059 1.25730574566395
4.14039559997397 8.21663189627247 2.58322317509140
2.00570105238466 6.20855264745920 3.97611442690946
4.68894656862832 8.81752626981209 5.32596047809340
1.94153325594371 6.23563612268538 6.52512786058342
4.02393339641401 8.27145735413707 7.93889002626620
2.04426080116192 6.26714832496489 9.30402542248600
8.77656453541407 4.51570611588480 10.6594363303086
5.94442004747325 2.07780701754134 1.49042371114417
8.23735656688522 3.97333467078844 2.61730027702090
6.04259908279032 1.84523438156324 4.02476857832277
8.75128958006826 4.61227187137229 5.19016743667526
6.11396944623254 1.94744725617793 6.68853438025548
8.18700222521156 3.99704258615102 7.98569567782965
6.02757768272458 1.90666446300919 9.41850210669665
9.28919865531395 8.84855509205494 10.6421466346150
5.94118915709366 5.98446253757347 1.00222960022657
9.14835597479202 8.83716390651268 2.82198370213869
6.79170549218073 6.85824678168210 3.65459339667039
9.35032369705159 9.03679710031050 5.46736528523785
6.24137816827093 6.00382790162156 6.22625310666925
8.91572031305366 8.62968469176962 8.04405975775963
6.70893661150139 6.62908249805942 8.95731973112400
0.678976434881327 0.939068659486860 5.30198867298122
2.93051385903207 4.63322024204391 1.29131203964445
4.44522408729222 2.84470003717772 1.23339661850657
2.41554538579620 2.50130738948997 10.6312608592420
0.665545687030569 0.950521353214327 2.61264752886322
2.93400008850687 4.67944603000531 4.01263768548960
4.53408054833101 2.95760818748917 4.10748897166193
2.41063179392036 2.55386867042762 2.64253886868043
0.548638134805615 1.02138048608556 10.5819924198465
2.99172751811956 4.82824889983788 6.58748344352413
4.60355924991892 2.93805924112767 6.63444477217016
2.39167786962285 2.44631184433064 5.30867525810415
0.718993603220157 1.39172896757782 7.96862133522727
2.92274583566765 4.74047367388788 9.38281353233023
4.68651198484944 3.03202218696334 9.33809719500164
2.52017534655787 2.72919884894805 7.98374800360301
0.945336882196106 5.42480487149903 5.12924166120473
2.76400668213110 0.220538722888684 1.21761732968092
4.97579173643844 7.51152940923069 1.18375752185491
2.85276323461974 6.98106737145250 10.6375230499772
1.08137082257849 5.63910488695327 2.63828171495462
2.87632732487487 0.392465398520035 3.97900229456213
5.30997458594522 7.87165758798008 3.82509359040095
2.97391365523119 7.01043104450326 2.65406829525097
0.971295975882560 5.36973997183337 3.543397125231078E-002
2.70511823905457 0.414675316314548 6.67992282285331
4.98940757370531 7.71667184341646 6.57064161597699
2.88044604369649 6.86488411082302 5.25859646189504
1.03780196701216 5.42157370268194 7.78123044736898
2.75539571802231 0.308812102509644 9.17508111096781
5.01747776675267 7.58375842852889 9.13419231462220
2.81030544999226 7.00588988364425 7.92660103402033
5.21913368681817 0.846008690762753 5.42769523306652
7.53095037178009 4.76037942919789 1.17419035884561
9.27521028888562 3.39180106623972 1.34019138243422
6.68826132072608 2.38914309353147 9.020223185776431E-002
5.33784224175614 1.06854075146806 2.64425421784317
7.80361561320830 5.16235454677735 3.89638992187773
9.20789304819854 3.39526419771304 3.90290117114849
6.87212640727721 2.86665825162939 2.73826671471468
4.98144702748351 0.712773740391213 10.4222339139486
7.75632399809887 5.05656497508833 6.51861452193470
9.34706651112563 3.67073111157753 6.63989062157972
6.78411391754544 2.59845606094072 5.34623961904260
5.42192520595962 0.958248466253552 7.93916009122832
7.82082783885899 5.16246584277159 9.22647763464275
9.23424508395884 3.52446012224576 9.42780163104724
6.85767028198714 2.93981658701907 8.03135972555186
5.13668329200501 5.18871021819583 5.35159486070624
7.69641861710206 8.71058444200295 0.610545802888551
0.868167743470263 7.79930024387843 1.25281691882661
6.88537720201108 6.84806775276781 10.5397112952427
5.96053858510555 6.02548041214185 2.57183469351097
7.43982353187327 0.627593052504624 4.20238229620739
0.979039550177625 7.78403029847204 4.05102511510748
7.93700097685708 7.60890702061619 2.69908595875810
5.07144724575509 4.96459782943234 8.627501971111989E-002
7.54964744448396 0.746307984897318 6.77391853884500
9.60035920583460 7.74309502641719 6.57851396744396
7.11655901953819 7.05855546476465 5.25459968152597
5.98081774066102 5.82587879031677 7.80300858768083
7.58357143669962 0.669550941470736 9.33892936427570
9.67697472317336 7.66871364264542 9.58693014278082
7.43067679514968 7.83330094312729 8.09952194748817
6.66814266544538 9.03821817252202 0.152837911759866
1.47409234353120 4.53480217287108 7.96944618050770
7.66066420257265 0.837040876440175 1.98081829252135
1.28193219097942 8.67542416713343 8.01587420622364
4.72376315220254 4.66745774645007 2.64408305742605
4.69258102429043 4.90915760973317 8.09136623878836
7.65867010193864 8.13418285603619 1.44515668674313
6.79244784732285 8.98172873538091 7.91686415541161
==================================================
Total energy (eV)
--------------------------------------------------
-742.242483196544
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00202589729708 -0.675619260683385 8.771152808217453E-002
-0.403787586927605 -0.729180668078568 0.703877246602013
-0.790669156826177 -0.647039421808686 -0.464407130958616
0.507521448957325 -0.449284153475963 -6.480685964569249E-002
1.785550681632986E-002 0.309740525994434 -0.674961161278929
0.319277710327757 -0.679112331627768 -0.276965012922545
0.551150123671929 0.642485348738800 -0.306521053101027
-0.426751508710808 1.23832962723605 -0.147653240447000
1.64625815693617 -0.814613095662685 0.306863839574915
0.641119001812621 0.238514866690294 1.37040356683073
-0.160194791512241 -3.892253873371787E-002 0.467055958901900
-0.110505043781204 3.947602945586032E-002 -1.64018768205747
-8.492875923553413E-002 0.645440458622939 -0.445906345811156
0.555658351716948 -0.247988362693266 -1.45947024307516
0.309878200719805 -1.38115787268431 -3.74432189158759
-0.615540162158737 -0.757730229877569 1.53837974247663
0.463310448456556 2.16999845340754 1.63439802273610
-1.40675770409340 0.620363196227916 0.447209193196575
-0.983485244668480 0.638466581561045 6.083132375815273E-003
-0.508832681071296 -0.740954336790925 2.08200319085988
0.734073913778043 -0.859354665242991 0.586798258331440
-0.821405588361895 -1.00284078736520 -1.30938774597634
0.495555107787251 0.516448643775533 -0.884856954308200
-0.817886194740596 -1.75464388321770 -0.909543666752922
-0.350630050070098 2.33118632880530 0.709065138964299
0.334753521871206 0.178528912416732 -2.28851640891411
-0.248579137254678 0.358115063596073 0.436823619683884
1.21726075053710 0.714604100853693 -0.236725247643562
-1.41538439105140 0.519167674047508 -0.733561165341144
-0.455633637502945 0.252560610301708 -0.389879027052349
1.27608733229026 0.860844737780549 -0.296846974948468
-0.359705070796047 0.104774018560348 1.34477047627753
0.191746805657847 0.875921007470851 0.538286738416856
-0.486430913059635 0.274343935931743 -0.279893416596085
0.603050707105106 -1.014844336971542E-002 0.443091649704692
-0.326367455712705 -0.427067571009218 -0.387382238134182
1.62750614052438 0.320196979582240 0.481126334715645
0.719498937991565 -0.474404850323403 0.407316285663305
0.564583179644481 -0.324396326035888 -0.740838001961668
-0.834391291782569 -1.12736842484166 -0.413417898486545
1.26279771530961 -1.02048557290091 0.636546937248290
0.328195901306792 -2.11024366211466 -5.309225352615195E-002
-0.227646088246835 1.13019412811221 0.612874589594842
-0.233753699012436 1.46044012194076 -0.678140891497902
-0.143795203618557 0.760924688636172 -0.620796506070747
0.243748735856524 -0.268813662049277 0.134600268620736
-0.497466679612858 -0.530543048369910 1.01686132375635
-0.674035775145888 -0.579804280831866 0.378891206058718
0.193894201132786 0.368602231118257 0.879835514629582
-1.28246268419528 1.79761721606045 0.655249792827110
0.168370530887160 0.525317549538010 -1.26088945253127
0.244284113348583 0.104764925490769 -0.338715606347019
0.193842865957113 -3.358203526631375E-003 -0.466085961666793
-0.940101696598690 -0.322429118743147 -0.714990523874554
9.409217222991438E-002 -0.150604733237340 0.557199995680870
6.279067292122299E-003 -0.104493908884009 -0.179277595081593
-2.13022775576346 -1.41129657405294 -1.17557381723854
0.497056507069564 3.716762363929173E-003 5.593057471956224E-002
0.655743715225039 -0.698525276611290 -8.237170113292912E-002
-0.908984887328792 0.352591157177953 0.646567276872557
0.775272822967444 -8.381036638680412E-003 2.62914875372064
-1.69049484287373 1.69412763202049 2.28341625122347
0.139064444555068 0.375318003952389 0.959533451187734
-3.420810618415297E-002 0.328742990060905 0.177205025547796
-0.361386882619069 5.234223019025895E-002 -0.943887007655782
0.367927911034363 0.682244058092297 -0.240556962517726
0.151674301727220 -1.258373096244144E-002 -4.881184161901869E-002
0.544891714888626 0.376882128101031 2.632078508231587E-002
0.888773313336668 -0.140750026599939 5.390800901633939E-002
-0.459733205214527 -0.611739682292944 -1.24565151613183
0.525591381279291 0.110671584141302 2.08692635200758
0.125766100327100 0.327678360881618 -0.465521333041133
0.186821263592320 -0.263546548607403 0.483573774698813
-2.06780752460563 0.186450363206565 -0.255656647028895
0.438956060561087 -2.38914441997391 0.565240420695219
0.343578572578967 1.83199112146999 -0.311425781228093
0.641972335541714 0.923642918467303 1.08250485279485
-0.311767000723546 0.456167038860422 -0.559701922545978
0.625703408603541 -0.896927155338077 -0.879833452390922
0.433538143878973 -0.550426031273643 0.210478674416264
1.63550458365132 0.494508214465137 0.188097885329551
-0.158190067341233 0.289589532871424 -0.874595413166015
1.07175292284265 -0.648868848176677 0.144074560892005
-0.392822359641421 -0.920168658534789 0.791825536981036
0.586136078003313 -1.08955688364651 0.852176222591036
0.614978897447388 -0.353536014785422 5.108067050821562E-002
-0.200210553093080 6.765857487141216E-002 -0.882030973113146
-1.47229251589505 -0.600561083978992 1.13471797573294
1.49824919991763 1.59894706837613 0.146767963948201
0.219778157990163 -0.694938956204089 -0.576813780402294
-6.450136296286020E-002 -0.137974473199860 -0.606400907262060
-0.745985503588479 -0.438964411740092 0.479591794906662
0.557174273439567 0.238365956194879 -0.424531273968824
-0.886307886656765 1.34780076091468 5.516068053981259E-002
-0.309040509147760 -1.00297383815671 -0.978974884434118
0.570421112754260 -1.01297920315969 -0.152905444127264
0.222385576432163 -0.303541675961261 -0.159363420252872
-0.410632518185096 0.462101190186275 -0.617283104817939
0.101395878844865 0.682602396827800 0.138583851042841
-0.105788346331425 -0.449053969764065 -0.147027387113373
1.28226213020998 0.563648929133952 -0.169389394719702
-0.351240826961386 -0.468774499974180 -0.121925205423069
-0.470832464732877 -0.350609408738596 0.396133054929192
-1.10579876833881 0.246496300519782 0.255867502201445
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.2990377794198 -23.8989869115936 -25.1293714771087
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.73549463887271 15.6231352112369 -16.9022114029342
**************************************************
Configuration num. 556
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.148092515987666
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98733100826311 0.284197641744669 9.539968726150434E-002
0.825993103220989 8.97527740951767 -2.923725651103679E-002
6.335711961889391E-002 6.866898749627580E-002 10.7207656166338
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80260203407777 3.94885308415405 10.6788487338796
1.49908499021507 1.74499986464208 1.31346965569447
3.70038318281809 3.82382051002511 2.63423200228829
1.62425230417292 1.63148444651130 3.97991662339700
3.95441352971556 3.93190556109167 5.26854957451795
1.49258611060476 1.90332986928076 6.64411766821916
3.74422270047255 3.82385747600387 7.91423160320238
1.55617281885730 1.75166943123772 9.38979309152528
4.50813055369868 8.49757658807682 10.5981663467023
1.83552088079845 6.17615972889964 1.28318062411496
4.06416834773696 8.23268728689590 2.58394417628289
1.97282512523814 6.20028083523903 3.94893143298711
4.67049660869927 8.77964891095586 5.20950523754822
1.96972494167242 6.19615769508065 6.47821578472445
4.04909324946173 8.20730868853642 7.83939358046610
1.94347920782142 6.18071177431935 9.30015432731870
8.79503555273835 4.49397970289465 10.6917412607006
5.87706972377346 2.00294081699849 1.46615005122189
8.08880140903382 4.04203483087590 2.64344181631590
6.08018941219954 1.71059329048687 4.06499870735684
8.69609984438736 4.46490343116713 5.23231049957713
6.07736597399130 1.93365398374581 6.62944772099100
8.24600714104830 3.88529957456444 7.95741847946176
5.95409244514093 1.88843550751682 9.44551563778742
9.32557939853162 8.87986474967268 10.5853981831184
5.91242806607215 5.93757831064634 0.943465731627659
9.16482460846672 8.78718467523666 2.74878657124837
6.85971444391599 6.79046981859807 3.64862644503594
9.30313849249804 9.00029936041389 5.37516801477718
6.17148497845210 6.01583347143470 6.25802924723223
8.91743901981717 8.59190601701093 7.98396613420187
6.70912090118588 6.51015228498270 8.99609010406909
0.703878286736998 0.958728237856945 5.38085144150894
2.87228420815377 4.69602283819971 1.22516696138621
4.39357480854538 2.83190957967278 1.22210402181475
2.40155687556248 2.52362968318018 10.6405719495026
0.724135319744978 1.01250973491697 2.67600582527593
2.96065109814026 4.64418267890005 4.06023477580294
4.60364418485024 2.93532797871475 3.93963682677892
2.48148195455229 2.50222668099209 2.55159781494389
0.724697639790833 0.827280949753655 10.7016949518747
2.93538806633729 4.58734227617790 6.53374470651396
4.64243503541646 2.97806555637944 6.58610113780018
2.34390472787710 2.54700101265192 5.27374810984151
0.661498915869549 1.36006628638075 7.97511958565924
2.91881426132056 4.73675254309327 9.39603261884309
4.60813529785812 2.97198374806944 9.42883098289075
2.50167517387797 2.60160994973387 8.00681777616633
0.899726482993648 5.43012590612055 5.22227208584841
2.84201635452230 0.345186056963895 1.30361096283885
4.91994686678258 7.40907173514136 1.07160111671563
2.78293911469379 6.92920969680273 10.6281478801427
1.03357981157631 5.55258779238051 2.59966403260180
2.70375041134882 0.275589793723926 4.02153159422697
5.22637159029974 7.76647904521316 3.85578979644006
2.94464071018536 6.93648146566441 2.59716511140876
0.972796458244371 5.33245828600166 10.6177857332892
2.81960983487760 0.447398253746374 6.61951892034409
4.94270705253621 7.63003628789031 6.47099656317177
2.81761062616954 6.85800445184919 5.23122130713112
1.19467800627699 5.42542027137111 7.94265510602487
2.67124308110242 0.197934692725768 9.29569147571875
5.06732871110678 7.66384522069677 9.16839428842082
2.87627858639898 6.99457015091111 7.88716134723378
5.23266387207506 0.768351326626975 5.31707844728871
7.51075186375811 4.80336737184369 1.16072695385749
9.22895071990879 3.34419696855411 1.32829214828022
6.78861842011623 2.51485143681948 10.7775330427789
5.42527049068812 0.917163337242381 2.67801660703999
7.72744849168313 5.15435882887154 3.89415039741830
9.17116719054765 3.41124152241090 4.05043882107644
6.88653375695646 2.81394964420823 2.63217897124015
5.03890819973793 0.687480384101583 10.4876952583720
7.64644824963163 4.95355422681456 6.52481130864477
9.31019758780914 3.51242992336297 6.65586567571569
6.66532255223962 2.70504457754033 5.30491776601646
5.35722191762264 0.957623914298019 8.04631381709333
7.87446781061349 5.12232596414467 9.09238865215587
9.26016448566278 3.41608628278200 9.41268624249572
6.91450776757472 2.84369458586031 7.99119427718687
5.20415606907749 5.11533508622604 5.38105471502755
7.75929440874471 8.58317114723005 0.510514295938820
0.905965320711460 7.71375386465620 1.29289259576646
7.04453947949999 6.68773911392883 10.5921653406693
6.00018815439895 5.92656226899046 2.54594875156419
7.48940568267435 0.628479771601300 4.17239926779231
0.930327177054318 7.81391820520008 3.93282592076320
7.85105242483248 7.62768000304528 2.64186862701571
5.19823904200406 4.99489383416172 10.7544225883515
7.55684687704976 0.704482802534831 6.73187123548017
9.55827435741192 7.75056944214642 6.50992103520294
7.08267512336469 7.05194795054833 5.27279177843163
5.85033881648695 5.83099071343601 7.78494003916050
7.56269021435657 0.673655348142592 9.30770758894274
9.69332619340730 7.66345010393363 9.53825144275340
7.56449095541248 7.62853552273884 8.09814429169564
6.92098898700551 9.09032435487729 10.6967467265401
1.52961306919578 4.50102171725544 7.84007496010078
7.62728130746154 0.853180618305348 1.96592758453035
1.24651342726995 8.70460783952370 7.93269922340264
4.75740556923045 4.82644519426308 2.51684017984945
4.67712649237492 4.74006720022065 8.16373485619651
7.67541782549152 7.99760386484895 1.34624277007406
6.53482763508596 8.90824200009440 8.05027860945938
==================================================
Total energy (eV)
--------------------------------------------------
-741.944308037670
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.00931052685288 0.545416686416765 -0.557901534462208
0.508739126805103 0.718855763091925 -0.107180469859147
0.234599932033568 0.105803297270257 -4.861632056595877E-002
-0.288145635395529 2.67537782126356 0.337385556191240
1.10805865176351 9.760647977937255E-002 -0.417215090155080
1.72330912104437 -0.879374868691474 1.10701841511854
-0.789051670457557 -2.38183700293745 0.904032080435502
-0.111298963149787 -0.259418244756078 -3.22563913576053
-1.09194836769067 1.87654020462884 -2.73283687465165
1.42924247408101 -0.360033405782251 -1.44283090156604
0.575388692328183 -1.45328478691444 -0.282883520304554
-0.661316612105332 -1.52118138224453 -1.38090531516920
0.225063773998816 -0.723502485328862 1.93689251517059
-0.642040189248338 9.152585504506848E-002 0.617685754910861
-0.462795281028413 0.562190057093936 0.320799453660185
1.52107872987674 0.834444374282384 2.49650820629006
-1.29583081154872 -0.588779557286574 -0.123483653906839
-0.391617112759591 1.21376912767967 -0.590681513507918
0.952523904172003 -1.26031066126603 -1.01545637096228
-0.633104222319621 1.14879217841080 -0.528630174182682
0.203284409854884 1.79201576233771 1.13371974133908
0.125488838103000 -0.597844838096275 1.20223238537572
-1.49823634570622 0.348997641968079 0.376782419463055
0.297715631633087 -0.272049796126064 -0.491269243628131
-0.134858573787391 7.980648050595353E-002 6.955747502714728E-002
1.66532383820189 0.256683860422969 0.104659424616239
-2.03881847876373 1.38927529583341 -1.25805024343213
-0.536615705608168 -0.584354581260281 -0.262137805091484
-0.293967973860200 0.476966188792142 1.65650030416984
0.732097159730909 0.552730468430117 -1.16812143195660
-0.399932279841334 0.380763685847526 0.109460971333669
0.618588131506358 0.336762607397282 -0.202166015285964
-0.527315721676803 -0.577467999004708 -1.06238682983661
0.187662655171739 -1.00525835763569 0.491120468673340
1.34868925752178 -9.402338173862526E-002 0.781478212042206
-0.717265086574237 -0.601213197652726 0.574457804203269
-8.141077107971460E-002 -1.15909049095269 -0.121977442525909
2.837056053720923E-002 0.381140606818845 -1.67666867201705
-0.428155273622680 4.804411031967162E-002 0.832223996085274
-1.49641098113683 -0.339498014291916 1.85328051486022
-0.310920804868421 1.17382439440593 2.987470226717149E-002
-0.216960510509332 1.29453741895296 0.464334352100918
-0.393250203941370 -0.821648107194002 0.806312635558350
0.272052250600463 -0.764073949451461 -0.461692031963780
1.20632663429450 1.05694279743397 0.381565462576412
0.661823764002614 -0.881408688839735 -0.506125690451685
-8.247926086000715E-002 -0.471450774995376 -0.559814818541967
0.443997345358891 0.899186995817215 -7.400757334825153E-002
0.139786054218940 -0.390719494559467 -0.287409304384519
-0.123681863076550 -1.10822849918895 0.409857239395081
0.373835043703958 0.526486697014320 1.53841498511939
-6.372923518320668E-002 -0.227517284262210 1.802561306335321E-002
0.208972937289019 0.371066750479829 1.08502720751888
0.846563175688159 -0.267089142927043 -1.02826901783399
-0.661457109590436 0.722683059987796 -1.02358339171942
0.314465366869055 0.749964145225369 0.550681639201513
-0.160421011749523 1.32653653970875 1.01226454256027
2.820986627798943E-003 -0.233056974795449 0.424280255773026
1.15221045837467 -0.204518064753008 -0.236117849979617
1.577939505319001E-002 0.332560814719623 4.112437039094195E-002
-1.06196360178699 -3.818398210995393E-002 -1.56462747499179
-0.573137786320827 1.57814216009047 4.114520424939976E-002
1.33415280862013 -1.19902662887479 -0.359325401819281
-1.05854160129719 -0.810731796289815 -0.379319854674708
-0.301518733111952 0.672668834323661 0.239327215988819
1.44240368183820 -0.578726193900929 0.208848217695727
-4.917994379687055E-002 0.102552753414471 0.565432414835976
-1.02256967344668 -1.00663736096651 0.994551532755589
0.225989108229061 0.784492754126868 -1.10852676630009
0.294359418910453 -0.272455594970634 -1.203380439501532E-002
-0.265098829993635 -0.760210865016604 -1.46820427218855
-0.421097434413369 -7.248062632811347E-003 0.882676167938149
0.426303446146235 0.305149054893757 0.889642954284567
0.221134811875744 -0.413388180915001 -0.695015963048518
-3.691572191384990E-002 0.256496431061555 3.946391989536342E-002
1.18910029616711 -0.405768453881842 -0.573633448716697
0.766400945279929 -0.510649757304440 -1.18747337512229
-0.336643513931325 -0.515390997988834 0.480079318530163
-0.357612639145951 0.278051029111085 0.693556127255265
-0.875635247896648 -0.522293154961966 0.275694211891115
-0.771454191633802 -0.288609829168766 -0.970688726144946
0.119880597683295 0.997008609905093 -0.650926765069605
0.110747967991833 0.411063676132444 -0.670819544287394
-1.75605674818995 5.397147215312392E-002 -0.845592252823304
0.696497036717547 1.10843894181718 0.684710465160259
-0.391330853621977 0.547464548453330 0.137017571992228
1.73852548847274 -1.67001600905026 1.28960972212277
-0.397350584418355 -0.379589793931198 1.44593788655999
-1.55513399154522 -0.734656276906673 -0.858194203841637
-1.67125204250876 0.338429875093637 -1.13903509165345
0.995024094936295 -1.23153113109762 -1.05945845267782
-0.367086487000862 -0.378498323142946 -0.296930867999090
0.879857412788562 0.794031199696017 2.21259767800922
-0.156243544482212 0.795176815327384 0.457785149857128
-0.253049142520883 -0.594005996704942 -0.183945035118461
-1.40394073781712 -0.278226352938263 0.154408708821956
-0.175946194489489 -1.03704844286196 0.827557780759533
-0.217379552139971 -8.998174325609376E-002 0.291981764312661
0.928491056385007 -0.167271672367021 0.105528932743373
0.866730982370121 -0.714467147427247 8.127382990950367E-002
-1.02277464201975 -1.23893779078755 0.281528815989554
1.14631714293223 1.14351034476896 -0.123583320715011
-0.549761071294940 -7.953960581697098E-002 0.262232348039591
8.336458394163704E-002 1.40529075896508 -0.140671577377351
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.9923769378217 -25.7162342067772 -35.7300396828052
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.471580041269060 18.0105125419405 -11.6363729655561
**************************************************
Configuration num. 557
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.148092515987666
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97330794093325 0.242396369521752 8.421709720109556E-002
0.824448128332245 8.95897317721232 -3.754842740050580E-002
6.337169628443184E-002 6.868478627105913E-002 10.7232321589206
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86738312946476 3.98192024530841 10.6822569297427
1.54466219812665 1.65995494404168 1.36671968159937
3.68157221207716 3.80049908004898 2.56411015074746
1.49469010351159 1.79636305766555 4.02232078609394
4.01511604758727 3.95952090974158 5.20830156960683
1.57595266863033 1.85847105699803 6.63618349924734
3.73011190642737 3.80483254455633 7.95464506915484
1.53537375538561 1.81591609207899 9.25215307153450
4.52042002960243 8.63163519743084 10.4448875913200
1.81797286315241 6.14726282339065 1.25614142197009
4.04402653342704 8.10921840417011 2.55428765856773
1.90202167514504 6.17985822347018 3.85796719989857
4.67926756869693 8.72149875599006 5.16960243381533
1.96769808900920 6.16555164275110 6.46852001210687
4.06960551312681 8.12262854347522 7.81975247982850
1.95322434227628 6.12461445731574 9.38448817768019
8.72882601909868 4.44921786260856 10.6519239867644
5.78716822330544 2.02551094919745 1.40701995247829
8.13248916204326 3.90218536690367 2.58507449007876
6.02100406816483 1.73406406215971 4.06334159678914
8.66689504664147 4.49137662418477 5.22594952456540
6.04582650797481 1.88829652006324 6.62480060526734
8.14067587318477 3.87480017417091 7.95337203880988
5.95669292644614 1.90233106008396 9.46124524299143
9.30122788174445 8.89194822604637 10.5783915005713
5.98677337214975 5.88781409005452 0.885166121602443
9.13422593139666 8.71457326625481 2.75164211391753
6.82738988099912 6.67757795899944 3.62608578209799
9.22647618558341 8.96659238037922 5.40601542428979
6.14428247846282 5.96676434539324 6.23555363574259
8.83817426042711 8.57348947098930 8.00849777702169
6.66556176105358 6.51951089471678 8.92588238924341
0.635965647432673 0.903695161010031 5.37806960380520
2.96288175395920 4.72720844126458 1.28272885989205
4.43155703592565 2.84203730268446 1.26882714012029
2.44732207404704 2.36735708226055 10.6968164767389
0.777034972302959 0.897322799096226 2.72239052099240
3.10118558210698 4.62345672865163 3.93962471350750
4.51085153852713 2.80966222452020 4.02077872367514
2.37841037965562 2.48967484408729 2.70660284135886
0.717360496110857 0.863076367397425 10.6889264782243
2.87402238827012 4.58545438212267 6.51446286647241
4.56149896861197 2.90453954039335 6.63501367916566
2.30730755662237 2.51115674553214 5.34297621918153
0.698134133183986 1.23736299356553 7.96461767579229
2.94983195302974 4.61713951566003 9.36792254854582
4.57437246678133 2.87163784510078 9.47514958744673
2.44001631618185 2.64953912805393 7.96972999057681
0.918223431369448 5.31857818854620 5.17830764691609
2.80733730558625 0.194791406101652 1.37863286164441
4.90578101266157 7.45824879936413 1.05479703042344
2.78862104414736 6.86791712746690 10.5735349756377
1.01173140266319 5.51493215402332 2.60209610740315
2.72933330516640 0.248015436687739 3.93254630705629
5.21151310715018 7.79984178917689 3.75824414372533
2.87628098223017 6.87260841015692 2.62946002143700
0.908709773828204 5.34655866461760 10.6643583265694
2.84687727604392 0.386398643596832 6.61957894117338
5.06721746701412 7.47912016845265 6.37851533805321
2.82288658921619 6.74211316729994 5.21945633650861
1.13405582473260 5.32465892722454 7.84823936406536
2.67873540530392 0.265447888116533 9.27551896492440
5.20253761947879 7.66558172410203 9.07020296783125
2.74353271889289 6.91835993046994 7.89834283941080
5.15504358944160 0.840563968421321 5.30300057245625
7.63516044882598 4.79491031668326 1.10967240163965
0.296368266782042 3.08134813629667 1.28247160996539
6.75899986973920 2.33037013421943 0.149885460670668
5.48311197713805 1.00221980667975 2.55204763176853
7.88351859845182 5.04740074310669 3.84029072704469
9.17133324791127 3.21665748114982 4.02688803361669
6.84714559101084 2.83681678013339 2.71472609245781
5.03355761441925 0.706289106778324 10.6062566121870
7.50061885005092 4.78047380246487 6.47960937486039
0.365763295241393 3.25583375661104 6.60199595755025
6.79202788408282 2.56634950745070 5.28308209697691
5.32297904686072 0.955899387880178 7.91602674351363
7.76377073299912 4.93678275975115 9.12097577411743
9.21992263297383 3.28693865744331 9.48318389786886
6.89346631638961 2.78778333692745 7.96059744563847
5.23225151695027 5.13252734906054 5.25857047725157
7.70113206223321 8.57938486549406 0.539034509620858
0.867478593544086 7.63387426555491 1.23341870454432
6.91615944718703 6.69856869661402 10.4908404992110
6.09365787867939 5.86566228897591 2.42333693702278
7.43515710770362 0.612056846283646 4.15522630461037
0.958548517704831 7.63083875711242 3.94347216136523
7.73484813552826 7.68525108433845 2.75832717841719
5.19251129778431 4.96349888833286 10.7227106847669
7.32200733121016 0.618863008794499 6.66965134883143
9.50152869071135 7.56930186671753 6.40921459850637
7.02401490104799 6.91789686532749 5.19486497481463
5.87602477036669 5.78977555246177 7.79928835326991
7.39637375006078 0.685821652203326 9.29126200748776
9.66057088617229 7.57822137475561 9.54653017019578
7.53668514936958 7.55894408232831 8.07027895217934
6.95805628526053 8.82640355718626 10.6774313708591
1.50483738042210 4.44757111291111 7.68761512156074
7.64658042447386 0.750410934961566 2.09985150925121
1.25724642693512 8.48951933303207 7.99435372578527
4.95359947195511 4.58281720874394 2.39786435904035
4.70920059715363 4.90056039094585 8.00829191309738
7.45342390312789 8.15323402366798 1.41567016906461
6.46832154920083 8.99310958224758 7.93832123700685
==================================================
Total energy (eV)
--------------------------------------------------
-740.736461805591
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.295666199996396 -1.09528213538622 5.437439855603674E-002
0.126690033334828 -5.814694745638734E-002 -0.135112388197594
1.51535851905954 -0.179895083997083 2.31142902420072
0.192234555256159 -1.19652699024984 -0.372144710412822
-0.216519894023219 -0.312103383818750 1.05323899733526
-1.54475163685041 -1.27171827083218 1.43853581134228
1.34804916210757 0.429682053296235 -0.919883152896883
0.269106174035217 -0.249387984419765 2.13182110843066
0.389592458634603 -0.627693221563985 3.11302463049792
0.732463839710786 0.119543253724460 3.978537841220336E-002
0.257070145409230 -0.284594408460650 0.205999137975620
0.480798281383154 -1.14774580769099 2.06596357002064
-0.678528732679311 -0.176921832232302 -0.436541848808288
-1.59582869118448 -0.722842339704418 -0.163722455351681
-1.08373818757563 -6.412370624449550E-002 -1.03795592056974
-0.946022700875225 -8.438244879249535E-002 -1.52398262550561
0.923393476725474 -1.97057655932561 -0.514489270848299
2.07082124575209 0.338055372512065 0.968755287863721
1.37690484909645 -0.881607872059762 -4.074185703128106E-002
-0.114860613065075 0.520113640744846 -1.89186016328126
0.966193310194862 -2.31953899460258 0.553695359020127
-1.789831803603106E-002 0.197169544720013 -0.974683253464931
1.19314633653489 -1.09364725486704 -2.25303634963341
0.835000953143882 -1.82068964019603 -0.467719696594299
0.272322636675505 -1.69781198060916 0.685085664318103
-0.621650017423928 0.946316275298248 -0.629482276182139
0.325058852506889 -0.662546739063103 1.26574090709690
-0.352138202897861 0.299949389389880 -1.31373003313462
-0.470039160515678 -1.39857353509042 -0.459433364877019
0.688007284590621 1.02067003772972 -0.707871895274050
-0.206616961013878 -0.565837100020199 -1.38361868923077
1.19319156224411 0.552517649031852 1.21491897722557
0.860802227579416 0.484914953265538 0.311087594833414
-0.690723461887393 -1.21372002340380 -1.34000628923974
-2.15318470776325 0.663697416221986 -1.27667021586957
-0.522653851402437 0.884028553523439 -0.514619769716227
-1.14795994701778 -0.663527624854366 -0.811310846429317
-1.58494098433122 1.12950519275546 -0.261320140212423
0.960932352298622 0.542635344327065 -0.227312264221387
0.757819845167585 0.985061270456569 -1.51922823797006
-1.22295232608751 -0.125139042245809 -0.196561850299041
1.75494540665681 0.354469582894501 -6.088288233823843E-002
0.741580953817610 0.391562042918609 -0.302880484218798
0.826905979711432 -0.163211975601134 -1.85042270475212
1.02532557307411 1.36906715170177 -1.05814282830629
-0.721047602412559 0.513719033178243 0.780308143421645
0.192320819645753 0.860369275387548 -1.24301560564434
0.731411141102893 -0.123257556201067 0.885643894192259
0.796265809328322 0.469270703207774 -0.301123048795121
-1.61169976164091 2.56719756089907 -2.14134695936646
1.12103750266614 -1.31917090395081 -0.415500519067867
0.522439501087414 -0.297004262915107 1.25652743554139
0.118225910685790 -0.339609056968357 -0.873377142177480
0.150185471753782 0.613621703928239 1.51562298076073
1.30605905299475 -1.58844148459997 -0.204110601344086
1.43211696455223 0.908008442301881 -1.25015230485172
1.29250587765827 0.576420871322587 -0.212765367591380
0.486432140095068 -1.30572764320589 0.668068966806750
-1.49164091004901 1.91461715331837 1.23508450314756
0.233829697940181 0.726818603260044 -0.707864060384308
-1.03729541784213 1.64229352849506 1.42280101636082
0.335961963304980 -0.453800634528817 -1.18959779688765
-1.69273927657622 0.585348140636314 -3.778568817150971E-002
2.16477646195939 1.19419044083234 -3.775552779541591E-002
-0.301104826903889 -0.858220878569657 0.259741047765432
-1.76719460083314 0.159506025492912 0.926347514533065
-4.608460394992325E-002 -0.740134757163538 0.134791569064810
-0.724761612703155 0.455590076478816 -1.36850698052647
-0.766147889238061 -1.70686883398290 2.05117361592564
-1.82460947782826 0.864617447098854 -0.808240795606792
-0.932776782085950 1.40916784478702 0.314933857271920
-0.358936924262762 0.164047903591514 -0.880968880111148
-0.177822782511364 1.05720377421022 -1.27629019861265
1.04935756634985 0.673276517607135 -0.462080833908501
-1.48890182812942 -0.163027073713220 0.702813537444312
-0.765172864839542 1.05201997647019 1.17491276819796
-0.724961242401185 1.22605438525114 1.47955789492380
-0.363055162274714 1.87335074427739 1.72417426558979
-0.426990764596136 0.862377590558196 -0.602172803435980
-1.43975651971807 -0.823908851500040 1.07638307867863
-1.28293583537356 -1.54373348400028 -0.635291829194402
1.29543009516279 0.391963841799559 -1.01997782934416
-0.351665395418081 1.11248315037581 0.208067556613059
0.551371314544214 0.244580023966755 -0.467514675716757
0.276754264896313 0.965394861094601 3.21652844906138
1.35278598475947 -1.05506359887069 0.945749318943887
-1.45898495042447 2.23075266762326 2.633416994932217E-002
0.265751813013563 -0.827915649871323 -0.484129665409586
-0.213238670533632 -0.162069855174985 -0.805752901539183
1.54826387985978 -1.27937560687826 0.527984249183065
3.246152186074062E-002 1.62234326537339 0.393816377877947
0.794447604139754 -0.129878463503960 0.991541546334191
0.236232052347369 -0.275497012848629 -0.359150980796509
1.33498478857031 -0.277675295977702 0.540678580548816
-1.38639271127372 0.942705969270134 0.687252430210176
-1.168691420102459E-002 7.784814211670715E-002 -0.355666510789857
-0.337035243764611 0.220669541672723 0.434965907863048
-2.246159059520204E-002 -0.968088437919465 3.185521025671666E-002
0.169580573833652 1.24674671811462 -1.72678694742815
-0.199152220785705 8.786948212879245E-002 -0.700212472620169
-1.67077001058898 -1.09496853121119 0.918204768197906
-1.60375454181432 -2.01717827396574 0.298154737994437
0.217714438914463 -0.608703002063425 1.07206154952554
0.566448275639601 -0.730502447572437 -9.747372895421283E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.76794267636990 6.30171397737323 -4.11804855434019
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.9934226242073 13.0202128848715 -8.19397375891326
**************************************************
Configuration num. 558
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.148092515987666
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96334389233727 0.221726567415870 6.977132510551996E-002
0.823815113758428 8.95168139970430 -3.037333854615219E-002
6.333135619633083E-002 6.864106406553383E-002 10.7164061442266
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86742811369019 3.93902671478676 10.6872303521254
1.58581819392884 1.61449192819123 1.39177999083672
3.72911478659285 3.75496000898944 2.61770892821567
1.45352921847762 1.77314633195385 4.01685596659966
4.02429471684758 3.98471896128479 5.21594718357971
1.53656723276567 1.81188330030380 6.68106854648082
3.75849472020017 3.73033368718042 7.94003576114290
1.55883468932076 1.81737398618234 9.30786151026892
4.50207464112185 8.60049751488751 10.5209313985918
1.91613904334652 6.13113443205954 1.22256485902952
4.06258147696721 8.09541453990489 2.58964021104785
1.95213838206087 6.01392265526927 3.91360859081277
4.68549076285320 8.67913587422099 5.16723755590591
1.88069620164270 6.21696260461891 6.48828205835281
4.03387224590224 8.10633078716983 7.80549092329086
1.88357521465995 6.06224547098131 9.37966900504776
8.77137895036428 4.37411451700926 10.6382190911863
5.88207976158265 2.13892139835153 1.43794696687978
8.17619498585361 3.85662892245430 2.54900237355104
5.92010406375150 1.75969922592865 3.97747611363323
8.67692854053525 4.38058053460808 5.19998909580904
5.99428023298838 1.93736909223776 6.57184775045051
8.09817647429929 3.83518098059023 7.91143034395786
5.99452735779447 1.74674502985833 9.41541021825240
9.32427883010237 8.87568823975362 10.6539352431481
5.97793161694666 5.90033111436498 0.856424656387041
9.03477198195776 8.70985183317896 2.73916070558448
6.83517324983941 6.71133141827518 3.60850064608198
9.21948786583437 8.90629257672651 5.38120366078403
6.15704352703899 5.93615904040465 6.22016916568064
8.83740981029537 8.54891890497272 7.94327011232217
6.66040829323469 6.55795025701683 8.89482524748984
0.603532695925112 0.932304074410386 5.42457858486009
2.90948466676328 4.57591198680552 1.22339576156618
4.43309665508381 2.90042302404985 1.21341056034941
2.42966613147657 2.40516195128199 10.6413882581038
0.739633090334032 0.841043213204423 2.74533033234645
3.01036379609410 4.64100545830179 3.92084744721488
4.46467024402304 2.81547278834204 4.00757087574107
2.31815405691922 2.55562159984644 2.64835116673411
0.498308792018930 0.880460889061265 1.077921663961652E-002
3.08832336839957 4.66605885241989 6.54026477633529
4.58964175280254 2.90502492949452 6.62109013158175
2.26966064989640 2.49602235305174 5.24370462062117
0.804590127255500 1.29477696820569 7.98191218986527
2.86823129381458 4.64002107399774 9.41373703070657
4.67673306886187 2.91313969271421 9.36253763276812
2.49337407902179 2.62191824539831 7.99359578275317
1.00381600100721 5.34209946440002 5.15737264585039
2.68539970320182 0.297296714666335 1.27840500881786
4.97309428034606 7.43650238798687 1.01026991453825
2.83901701601917 6.82522669969488 10.6105848523365
1.09342198169071 5.44606713537634 2.54308644554286
2.83098275514100 0.254469602241556 3.93172216525106
5.25101063802912 7.65665441813487 3.74508784154601
2.93845279127049 6.91898221634866 2.60048004186554
0.965269816888136 5.45866121056751 10.6842056510312
2.76376813708592 0.289130101091036 6.60710999611857
5.08430532297370 7.63610393067533 6.50419894736936
2.83798864489898 6.78622475142593 5.22915747402445
1.01332395674103 5.29563912720383 7.91150559831387
2.67259544586179 0.220541676518873 9.23591243505416
5.13027176709155 7.67867307543284 9.01760189016754
2.80176716094267 6.86531116258439 7.93733778375647
5.08216266431497 0.816324055506959 5.33319941774876
7.59553208062989 4.71344039317211 1.06626967492778
0.329069678758269 3.02349311410208 1.21773584675605
6.71298399583882 2.34902939503283 7.346055497934570E-002
5.39651030767762 0.924105924420463 2.56197184445486
7.78183624785484 5.06243238967873 3.76376387481515
9.06679667838405 3.18106004417697 4.03087877160524
6.74388845750107 2.92193864206821 2.72339311668997
4.98902234782156 0.829112656394344 10.5221823850947
7.49347356829461 4.73895741646165 6.39289518219091
9.24448062372784 3.47372284088524 6.67999524222884
6.69495268206343 2.60854848504091 5.23237619968154
5.38972339894256 0.957086930267273 7.98097346518878
7.73650789648655 4.99544750229408 9.17589590814881
9.12069611171757 3.22999716052630 9.39895079392022
6.79555456536658 2.75510586376374 7.93044660381388
5.21908192782243 5.09480163927921 5.25402371909576
7.70338171885877 8.51553689927919 0.484038868681228
0.866826264841117 7.69433034394682 1.29547387313691
6.94243367293050 6.73738879562786 10.4594932171799
6.09492449569005 5.88251274411980 2.45278173200647
7.46375661938615 0.546435351713381 4.14494832330168
0.881441088470527 7.67882283158100 3.92220263586526
7.68541551129125 7.68712265572993 2.68703843924588
5.13079415099353 4.98641530867167 10.6639983408721
7.38234739014632 0.591613613653204 6.65667695898393
9.43614740136285 7.59500298035014 6.39082263344604
7.04771724083600 6.89401071292975 5.23455028031162
5.93355741433465 5.67693355569474 7.77100232920422
7.51857077505314 0.685734812811391 9.29560780998722
9.68046692284337 7.67562270050531 9.56723576749397
7.49100635786854 7.56566833155268 7.96203113308316
6.80047050980871 8.93999789039562 0.197790414991128
1.52325940376354 4.43653674512959 7.77286478089999
8.07538776567468 1.03621917518498 1.89088904037393
1.32650954351210 8.42326587729009 7.84594075220036
4.95920841786141 4.46556860725228 2.63889951303792
4.48784953083794 4.87045218203159 8.23232556346885
7.46359409015206 7.92226805246164 1.36565185805498
6.58721403550442 8.96351151191078 7.90543246002983
==================================================
Total energy (eV)
--------------------------------------------------
-741.808824178730
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.748431019745937 -0.385734549927033 -2.91868785916175
-1.39169787334715 0.734765327303647 -1.56061908266892
-1.37556000048901 8.462709820652892E-002 -0.177366376016332
-9.295148386216394E-003 -1.53389860969865 -1.01231053933451
-1.20476685261349 -0.211984830415010 1.47607998904781
1.38431310035410 -4.831959854787543E-003 -2.20999363056465
1.48441432024806 0.815478877570612 0.789285810852413
0.197334185285048 -0.739393047458266 1.23345749152627
-5.830138612680991E-002 0.513204669482881 -1.20318865343925
0.144105702599891 0.414814637143804 1.24541092677499
0.429968530869927 0.947749547480372 -1.03933475164907
0.373388456491690 2.53003206330414 -1.07997829187268
-1.15665946047815 -0.837029681384268 1.00139598829990
0.900141641156266 -0.114524042948945 -9.120652245384127E-002
-1.15458886034633 0.336184489248710 0.158574843112800
1.49678646370784 2.20221429162643 -0.335255854232066
0.228824670441378 0.309925732983239 -0.873210064842403
-0.414863766078603 -1.50852681504596 0.564022710823478
0.268798431741703 1.16215088763189 -0.214723353880107
0.654067888062021 -0.571360431177041 1.17912262600460
-0.270086441788991 0.846896056304039 0.230346095343853
0.690989541656236 -1.56534325954798 0.848145017371162
-0.986782065196971 0.601812485720651 0.649449277572353
0.147508194077930 0.922075074120526 -0.299618089392898
-1.15051215875078 -1.68197902016018 -0.207915564346837
-0.228531134184678 -0.182556901605185 -0.321581290092463
1.29327347747504 1.08806066178345 -0.328595682662426
-0.838554948049249 -1.09479362158601 0.849832622457172
-9.717995044959864E-002 -0.479143782801917 -1.20917306912832
0.364555053031388 0.620684633218937 -1.464775252002247E-002
1.16218286713830 0.403447930178099 0.706658223819425
-0.314336143331495 -0.847573020949235 0.653828532362090
0.887809472665395 0.107523291187368 -0.539782188751125
0.140340792996293 0.436719001369644 1.11546408192271
0.366777158585106 -1.65349343016790 0.996783157708658
-0.437941477204397 0.200826616425860 0.404532165666793
1.61129734894076 1.33699357073830 0.256099423821479
0.646034651124924 -0.411527683444722 0.469428570094684
0.354960040607852 0.136591092200793 -5.237695786742957E-002
0.599562326916563 -0.480601548114089 0.284584160292812
2.12675175175976 1.06287459289391 -0.306797574108547
-1.65258036144584 -0.159427052076062 -0.485997023341351
-0.209039779450315 0.680202995066243 -0.642317767248169
0.534659942505044 0.216561496314142 1.78599412009725
-2.29149611421284 -1.44744076725510 0.348655117488662
-0.460956677278819 -1.03267652928326 0.219995898825938
-0.974547168009017 0.452329545940354 7.525723695773776E-003
0.237834804470465 0.418414528619785 -0.322442563170415
-2.16047400037606 -2.00249995586678 0.895684966495292
1.90465327198121 -1.99568630766337 0.227544968086838
-0.610412844870059 1.18292398148992 1.06832779259448
3.479986774867119E-002 0.341290690880751 -3.807176825423195E-002
-0.103029758747619 0.451974759925182 0.511952474099153
-0.410584440070478 0.380079540165680 0.211505546441689
0.234983600375232 0.322253669796240 0.987572840518208
-0.432640535972002 -1.08680388990503 -0.363068647502664
-2.42431994441841 -2.61318870239995 7.664396430687502E-002
-0.388038265498890 1.01111800132502 -6.510986745706035E-002
0.221017224408225 -1.46522917110434 -0.865143630055547
-0.802400088422116 6.492007763527978E-002 -0.186593228668625
1.14682495128473 0.679495581777689 -0.468308161777665
-0.347072394930605 0.571822384649809 0.553617395079864
0.624546701323828 -0.727908869610475 1.39377444287776
-0.146634523498702 0.281083630265081 -0.950737905053751
1.45385826081279 0.680519283200887 -0.813588359344206
-0.590027003418066 -2.831457988679385E-002 1.07008330423559
-0.988757234888016 0.309455233427302 1.31308330269509
8.219988154163549E-002 0.281343138965364 9.204473566074990E-002
0.767848369407110 1.93788388856981 -0.623194051564838
1.23622149042351 -0.662813530265401 0.893210365230733
-8.907506040983153E-002 0.757098425109379 -0.763786357055486
0.201491849298535 -0.834440847363147 -1.06587451456968
-0.507676833505535 -1.96852866490708 0.588641066359482
0.995496445434182 0.658686169268436 -0.130756162985805
0.772729668422682 -0.984673306040134 -0.283573805795232
-0.455405125091920 -0.125050631089363 -3.385455091731241E-002
-0.638073517112693 -0.861586225352641 -0.718005071064821
0.842448010969981 -0.710612533315745 -0.746608298454636
0.441826725862655 1.36410259231404 0.201953120601266
1.08449737228230 0.650965312935390 0.450883142685593
-0.211113500501999 -0.127729117236332 -0.927391422651178
-0.502192300642686 0.223437011824378 1.87014586326012
0.176692883709312 -0.147974822083629 -0.223871993670377
-0.610836874414110 -0.711359008544881 0.210897304583723
-0.914582766434797 -0.219126093082585 -1.09503325583673
-1.53992617727913 1.47179987337693 -0.231061486477668
0.426853610275656 -0.603860286859003 0.844591447917611
0.578348933426750 -0.128132153792993 -0.849189672719071
1.18392487715293 1.25709045226422 0.673424035088109
3.080808028900327E-002 0.210382566632547 -0.186462249165823
1.00290328792485 -1.34716469098862 0.424267801857190
0.433639146102704 0.422807993818804 -0.913230509054271
-0.104249793798979 0.497527173663690 0.427279792723348
-0.245596120673885 -4.942830936119372E-002 -0.560793560010917
-0.325606629499384 -0.900801586626563 -0.750427844665564
0.553936213413029 0.518441113275198 0.267835259557559
0.276646731980764 -9.177796603248361E-003 -0.393791340841689
-0.609539533635683 0.431856489756113 0.232718119496601
-1.84568814766190 -1.16300248532834 -3.215286115475918E-002
-0.830539845707464 0.491282912510084 -0.201610216516494
-0.350121763356924 0.484721010253399 -3.504490268574212E-002
0.660328895804844 -0.133084255768190 -0.339030311150412
0.902222618375641 0.846678579364937 -0.479274560513079
-0.388580875717001 0.186622362815665 -0.133070309518239
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.94892148226697 0.733663139765074 -25.0121783584234
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.3192462380755 11.8626825124830 -9.41917407354768
**************************************************
Configuration num. 559
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.148092515987666
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95696043859426 0.218515541063719 4.789545247445615E-002
0.823239060764949 8.94414301309316 -8.224820593789983E-003
6.331485425195317E-002 6.862317859632323E-002 10.7136138222436
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82113735212018 3.91770866173674 10.6009401953931
1.52220358310556 1.62627690917974 1.40609795098683
3.68449250491299 3.70466864804953 2.61833401174616
1.44598618828969 1.71099573003677 4.02045327432417
3.98240441694767 3.95093954926030 5.30889340365184
1.57302140371805 1.73847281060888 6.66633812464042
3.81694279799670 3.77413151837402 8.04599922070135
1.65249560290290 1.81914926408013 9.37361329643012
4.48700583346392 8.61098984513971 10.4628234381995
1.96752858186983 6.11743679841463 1.29019397560504
4.11601170693673 8.11450816923043 2.60865269178369
1.98591900339541 5.99351050427052 3.90164067581193
4.66707751799622 8.68886581297766 5.24448735823382
1.87658044735012 6.21237657287669 6.48610403040712
3.96153593919600 8.06285092933069 7.84542019903315
1.92770502882708 6.18759052839189 9.36533396922471
8.74748309328915 4.38514152951686 10.5676279404460
5.92684603576319 2.11544200664870 1.42813945759737
8.18584729393566 3.93830057914363 2.48120121557105
5.82356008547260 1.79102110338688 3.98898143253546
8.72183679971146 4.32338865830082 5.21717623728748
6.03502052265272 1.95440705011544 6.60163144223594
8.02361048064747 3.93800930076252 7.91276952497505
6.04529468949793 1.71695350356586 9.33725141635900
9.35592185994902 8.81786254375209 10.6855947950063
5.97232426107440 5.87390888324501 0.819175890384066
9.02990856373254 8.83376006102584 2.79005747389839
6.71592466207285 6.56627460318897 3.67132625156485
9.21995180491262 8.91609340761389 5.28161638586714
6.18474297661234 5.96674790840916 6.18069783491977
8.86877880692601 8.52979624507436 7.94816902945940
6.64075231746429 6.52007774862528 8.91289882211233
0.641108586067320 0.928061682090269 5.36693067621366
2.84767998204791 4.52240345081829 1.25837319966517
4.46351250367833 2.87878642404344 1.27054063582335
2.39394728385951 2.52815014353520 10.6702605641727
0.703687253693655 0.821521689918541 2.72199704693338
2.99140121915397 4.56852418903578 4.00884708242677
4.46861228034593 2.85917268036461 3.97861001121694
2.29828130324197 2.52516560471915 2.62540586065972
0.582071842130283 1.03161987434632 3.765525140392705E-002
3.07747886584348 4.72785307556257 6.54833155714623
4.62841629231498 2.99351206270828 6.53234673414614
2.27847245294718 2.51619379223195 5.25796400049225
0.715386309416583 1.28688210908152 8.05376372946371
2.79510922065489 4.59366607329440 9.35180634561487
4.62008082412922 2.90955136286833 9.28679082237512
2.50478005077469 2.65861348020005 7.97686207105471
0.941756018494826 5.24723745286954 5.18970323619622
2.69371848601609 0.268370025723035 1.31367881659914
4.95305947104691 7.54077329191319 1.08482115738335
2.88436011315397 6.82558700837880 10.6349627411198
1.10476652597434 5.47821743905889 2.55301325466266
2.85792907588333 0.419218066637100 3.96611759608616
5.22423154447094 7.62913484971580 3.85797597892884
3.03248380187798 6.79192966794916 2.59232161354118
0.850629700826116 5.39853912809074 10.6479239242421
2.74147186859684 0.303058199189628 6.59296363407530
5.15778646707620 7.60118203458686 6.50688708619415
2.76216140603465 6.92659125738024 5.22193721617931
1.04786171784912 5.41772144572418 7.83733401525993
2.61999712283132 0.193553356100974 9.24727372415425
5.11438086485830 7.52544215728896 9.14303714975799
2.82180951686875 6.90962888797333 7.93639680663371
5.08843741916488 0.840556824305397 5.27475339020056
7.51692860178775 4.66381807689996 1.04719558037399
9.14803785828665 3.15500106675178 1.34728597357161
6.80594538638818 2.41330106080621 10.6904496723847
5.36029332862133 1.01848979613044 2.47242319150704
7.78522650505987 5.04294380551318 3.76300111224150
9.16022162726419 3.25987023573430 3.97569150643237
6.72748111959561 2.96037383991625 2.63056628088065
4.96979302048809 0.727941295101916 10.4579466675112
7.57304134113544 4.79640430516036 6.37868568802213
9.27307932093991 3.45429751928290 6.69981139395903
6.73461266723717 2.60337809381584 5.20493099129859
5.37529973337688 0.935627855422538 7.87455407704313
7.92126483141857 5.12553492632034 9.12136430206689
9.15228492357783 3.36133549657032 9.34383535206219
6.76990734177266 2.85143599811921 7.96245009181475
5.23840621136785 5.07980143727216 5.22703131363227
7.73148442462045 8.51240682659047 0.536699572251915
0.938047673592116 7.72906732688358 1.35358201010402
6.96235384777542 6.72697089878464 10.4472556616751
6.02318353690509 5.82898922085614 2.42209334352840
7.39628768834749 0.661784229912172 4.10768755363428
0.905588763688519 7.75970452256383 3.96424253522550
7.75496756635967 7.59152800599321 2.74455048559245
5.09226225115080 5.04305151487939 10.5980828165728
7.45553285233779 0.614441224980051 6.57872839542144
9.53807922796460 7.54977801649798 6.41546697927601
7.11205794536665 6.92447853204243 5.21196118940371
5.96954433711092 5.69446979608745 7.72592153147026
7.52106053657938 0.712978567933133 9.23419226193031
0.736543836341285 7.43716271227478 9.42210522738518
7.47755733429523 7.65192277234094 8.01205235310747
6.84457114301451 8.77174374142818 0.224271801130815
1.61769465366295 4.58491828489471 7.81323259255292
7.55503097775244 0.815127749622991 1.87411990649355
1.36503794470562 8.50502191935009 7.76239233648001
4.61801840610567 4.63928656890729 2.57014435084955
4.73322880839264 4.75657408255391 8.28431441982364
7.50893611228651 7.96398506321066 1.67974559045642
6.57664180290271 8.93251954083560 7.86037621006064
==================================================
Total energy (eV)
--------------------------------------------------
-741.392310777617
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.248719664736094 -0.530670636293759 1.58283630986299
-0.139651154662443 0.668330902319156 -1.26710504591949
-2.56059380417452 -1.09764839122904 0.252180726775960
1.13745632674731 0.710587348881500 -0.593813322111638
-0.880682098844344 0.783259860533457 -1.24225141064541
-0.712314001211025 1.59388634249828 0.921905201196047
-1.10176315041626 -0.123352105628346 -2.30144203067085
-2.88203063666656 -2.637617685730135E-003 -2.71962597575203
1.29985105607884 -0.778305987211982 2.24749939551738
5.882211301586743E-002 -0.199668760469894 -0.635770521087885
-0.289678184343036 0.451548838238384 -1.48049466003787
0.187901162759907 1.11691299649156 0.984976040201756
-0.654956239801970 -0.397919915096735 -0.296567849744092
0.283080193758933 -0.359137626698224 -1.28718226049857
2.09901936333600 0.973634287313722 -0.167489302878214
-0.281816272971194 -0.923250819517333 0.381541902102051
-0.676395194008190 2.161804256044964E-002 0.542652860689551
0.360679045746924 0.550064376502739 -1.78639493685300
-1.05054851849471 -0.425691111689402 1.78697439780699
1.83835828264468 -5.246582526002872E-002 -8.276919903395430E-002
-0.602057778866937 -0.167717320712268 7.689151652291060E-002
1.08977006611324 -0.686713217422276 -1.97120126230742
2.78122903325420 -0.262152868724026 -0.917456219254041
-0.412853857489972 0.159719968192611 1.37948479104922
-0.923293537386514 0.277288583547967 -0.606590931002923
0.237384894305970 0.611026230482750 0.747886309911156
0.851235298966574 -1.12920713932923 -0.379953016813689
1.74620537916221 0.560754761866965 -1.69217702097832
-0.344023643723865 -1.31780243654324 2.06711161176769
0.365758570959569 0.145668708224389 -0.275393078056518
1.91186065754277 1.09670460711759 -0.776773423468988
1.14154551677058 0.899172651587812 -0.487206327695794
0.396965646251111 -0.123726737311827 -7.906090978897826E-002
0.136846287652061 0.783525065652720 -1.31267420559519
-0.290150057539002 1.525782630500217E-002 -1.75673389025031
1.04319339602198 -0.214703673424033 0.565973890805094
0.167925180680500 1.00135171035598 0.236403293629205
-0.504185052720393 0.819586069309255 -1.173375521987285E-002
0.386176614777517 1.555911745266066E-003 0.266226596855457
0.455674450873050 -0.528146102442913 0.713072907137680
-0.849351668024940 -3.16447697970620 -0.986380092838185
-0.706798680596348 0.148624982217899 0.825130627788134
0.195904311151506 -0.871403775668686 2.02463065675971
0.403146169181890 -0.545108748553335 1.62729941197042
1.86970912405350 0.942192027525748 -0.300853297243881
0.673788394665721 0.685971364080214 0.275030129731485
2.043245068240687E-002 -1.09995828249332 1.84961041014815
0.314292484425583 -0.977493929216357 -0.134181021869712
1.27639132197709 1.40317679976410 -0.363060477235901
0.116419907463243 0.151543277226938 -0.393191401879974
0.684005245929445 -0.686246925088416 0.238176418462957
-1.09205439666382 -0.287974155048579 -0.281663973427424
-0.874245697230549 5.341061904687238E-002 1.00900164482446
0.190451073004143 -2.05920588129790 -0.556422484379064
-0.595210003852852 0.752503444408862 -0.252549741452394
-0.152065680158350 0.824298926159882 0.525374735464190
1.89301634504523 1.04487655312388 0.622831584023027
0.554006045598949 -0.326738025396232 0.883030788168305
-1.70208028326491 0.124699263374202 0.180816616827854
-0.148724763670758 -1.70689452830451 -0.274198247337207
1.53724837374537 -0.233012900376466 0.719728603821612
0.281775665499394 0.512841773843639 -0.123762218439613
-1.61606127577182 1.10232208310997 -1.09860346543591
-0.489151293972121 -0.808270032637839 -0.287245655275329
0.625848611626843 9.101843553686910E-002 0.137794376110361
0.125824881779143 0.897852369733617 -0.751581433859860
0.597215088301553 1.09115125210028 -0.298359134248854
-1.37346075679067 0.106572341105491 1.35083877488482
0.121339464707874 -1.01331508575246 2.04857877002310
0.256189175511579 -0.105239173078906 0.542267254584599
-0.474401653902127 -0.553591565262911 -0.722683714427654
0.951089141469801 -0.441442038706828 0.362623595342027
0.377311553436518 0.282254111898408 -0.738394077054472
-0.422147388304233 0.544666271446950 0.459366282178493
-0.614897118209855 -0.753388298245079 -0.288479196136027
-1.14995631873873 0.270612355818690 0.868409820645676
-0.405149144085324 0.495382180660596 0.365781190043523
-2.41948490637203 0.192419927598573 -1.13362771508156
0.601887234707523 -0.848678508310891 0.117159922325043
-0.105976558257929 -0.757107747325352 5.830022892559900E-002
7.816327867709945E-002 0.573904715502089 -0.550408373068192
1.61459117015919 -0.510534979057199 1.29667924748912
-8.085819565246290E-002 0.267518671386106 -1.09805972692823
-0.705615108612405 -0.604117723720605 1.57452132006594
-0.578846540957646 0.373131127814853 -0.438808954032370
-0.196850113529239 -0.128331064072893 -0.227033917390346
-0.228876653169035 -0.529756749936931 -0.274480555985421
-0.988267384966888 -0.162674327342836 -0.548479280621990
-0.187352721820140 -0.211349520724466 0.267898116957454
-0.558756672577142 -0.128997233122832 0.826617780673586
-1.13240328591588 0.712053380228665 -0.856212866331205
-7.912758967893500E-002 -7.917144760399186E-003 0.145311946234370
0.144989502857301 0.200666115330823 0.831707627026723
0.235942528848848 -0.706054999621354 -0.199341950521539
-0.418806757124996 0.714340834810371 1.31141472066977
-0.946580160620912 -0.905099770577923 0.518888281827975
-0.709349518126385 0.568481426642656 -1.03050942284996
-1.18081871152361 -7.286104891156760E-003 3.853777177369239E-002
0.620801043149290 0.589255432828297 2.431825694084666E-002
-1.21572370380082 9.388059874493246E-004 0.193138623465598
2.10732727706366 1.78026249607874 6.149750705595533E-002
9.260812393869816E-002 0.764568545990723 -0.362011708835798
0.247679871530778 -0.528855216344797 1.837274731781349E-002
0.168206741694384 -0.510913297425883 -0.256926292926493
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.6592695108692 -1.01337843421680 -18.9522447138814
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.8606602781133 15.6802507222160 8.39965632016705
**************************************************
Configuration num. 560
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.146856688034479
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94264322049392 0.223366790055051 3.735077969134550E-002
0.823277768794893 8.94212591637702 3.394974614677507E-002
6.331398800874434E-002 6.862223972718771E-002 10.7134672437618
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81733253066820 3.90800836937291 10.6859387724052
1.44494254854795 1.67733278583920 1.33223541465577
3.63227001870967 3.72403432895027 2.65869215059359
1.52839352303358 1.73347028536391 4.02952234455039
3.95049514626334 3.96684415651831 5.36222381469683
1.56211917743333 1.72669580923031 6.75013732031860
3.75688402021837 3.79157401567507 8.01803400511381
1.59750937939856 1.80466910592180 9.32364473947220
4.53943835238357 8.56985018303324 10.5311636179272
1.90231387667402 6.12632083382997 1.28791914194641
4.12182348546955 8.12939024058714 2.57004771008791
2.06609732095077 6.11311763129165 3.92415864717819
4.63485066011681 8.69136457225822 5.23346724414156
1.90082131158040 6.15466037895436 6.45615921169312
4.03628791165514 8.11636198692825 7.90994484870349
1.99071156460293 6.16291441490592 9.41889239901710
8.75537539898257 4.42859615546696 10.5511683265233
5.91572457107755 2.09982253846708 1.41258381575250
8.07163226106516 3.91522786210772 2.53425034536948
5.89540008072762 1.75449602511331 4.03258168153472
8.68122196729939 4.35539341862577 5.19243457089474
6.08314035113157 1.89833613140178 6.53647433287663
8.11217965774227 3.95992893167032 7.90664451137649
6.06537056033621 1.75004278828407 9.35068236669762
9.28070030868719 8.80308527094532 10.6247147940638
5.97589995579381 5.81315492521516 0.859151445230889
9.06214692582403 8.85085837506260 2.76230605888994
6.69969116300904 6.45097712412312 3.70046281599779
9.15187737328828 8.83649903321063 5.37667376401426
6.15719639048504 6.02123029768126 6.19824559470642
8.92632738292073 8.56310867031496 7.98311977630002
6.67851511472670 6.56353644169230 8.97890840564430
0.780730289075711 0.769962077966206 5.32048642876687
2.88483691377329 4.58349943534296 1.22231040189013
4.48245124564305 2.87571986970984 1.23727104718393
2.33279158730650 2.42786431146929 1.997486832450613E-002
0.659459217794547 1.00229513051796 2.71349863405567
2.90310999875361 4.51987680237542 4.03299571014301
4.48323691772254 2.82748864167216 4.03372594559579
2.38546213377025 2.49363512393077 2.63025056189383
0.677552814068129 0.892207057052241 10.6375885931595
2.95685729092757 4.73342414130465 6.61212964118464
4.64113753891134 2.97019923323178 6.69179964028390
2.29032605989790 2.49155917797222 5.39877850492090
0.743341609798448 1.26615879657294 8.06737890127996
2.80470934815495 4.64525134704624 9.42913376746890
4.52133329486010 2.90786529142787 9.37987631179671
2.51171561829941 2.55632368002866 8.05288124631571
0.945733399131763 5.29606270230271 5.18438901711552
2.67310948710327 0.183548973752660 1.25952188616512
4.96425435693205 7.50069638071658 1.07957294658931
2.79983352195134 6.81194904355063 10.6853290988778
1.08345431638537 5.56344584500815 2.70060365447449
2.82732913457020 0.335155576046762 3.85666903768353
5.24961436212844 7.66826485438452 3.87662780300783
3.06537509639245 6.82720215691861 2.65004009877409
0.890094108555281 5.41591111766668 6.390676642739275E-002
2.83552237794270 0.311500912069887 6.70479227328058
5.04367766745056 7.53765614652694 6.48937717736138
2.72367444786300 6.78417979462332 5.21383450285651
1.09551102661877 5.42820167096094 7.82162982823418
2.58842498802691 0.290688433867094 9.28403204425641
4.98199654175457 7.51071766983981 9.11912881305747
2.78444649833374 6.88667802289284 7.91126935679405
5.09580635333269 0.901668725033900 5.21839241859422
7.48633079349152 4.80204145415463 0.982119700548678
9.04772458170539 3.19596977608489 1.34399194080931
6.74016772637058 2.31245520707315 8.336827134830094E-002
5.31652763785007 1.06882790406404 2.59273030737485
7.84256890118316 5.09812523104213 3.88580292674978
9.11225986559427 3.23658419584898 4.03480064056623
6.81864009802718 2.97755211324076 2.57399749503051
5.06049353135983 0.709742140554897 10.3033211647283
7.61472992266124 4.80673471787777 6.43669428192623
9.19359133241598 3.34507020247954 6.73260225242378
6.68652271249631 2.68382596316888 5.25151884708586
5.30321741418105 1.00106217977434 7.88447158518577
7.87270325265307 5.16515646834709 9.09279688857146
9.14042137922171 3.37556047904123 9.32992346715819
6.76397345331563 2.87003450511863 7.96431085808196
5.17353778621507 5.17990964429622 5.25992767270212
7.74874711773311 8.51771896605471 0.641561907937039
0.987989660965919 7.74424203429507 1.29708492106731
6.95008057052836 6.80023953581478 10.5894204699753
5.90247074053045 5.86160447278480 2.40375033428290
7.32858522602938 0.729777058463873 4.12048805765533
0.812297296252755 7.80720946427196 3.96065706934566
7.69351644384662 7.49481365325011 2.78182677338850
5.02096257036645 5.07563343469220 10.6621842036917
7.43104191899712 0.611497269855226 6.67368141505057
9.47495602833174 7.59688467749558 6.35656915229743
7.13111706539293 6.82842441706001 5.22754939491099
6.02961413565907 5.71762895465358 7.78421315991173
7.54401895111012 0.766837346833623 9.25707755529081
9.66669818231699 7.73921483233031 9.46525564887957
7.53914473559318 7.63333233436572 8.15972917919415
6.99703478048977 8.68322165612421 9.394992320959350E-002
1.24711751861888 4.43543793910708 7.84714226041011
7.48163172089890 0.830551902482462 1.96790367792309
1.37455364763555 8.29258376579906 7.73283736739731
4.67197423589924 4.60585913687148 2.66701883719080
4.51348554179467 5.04092567857933 8.23924032118871
7.48452275545436 7.65008618415168 1.82366390203882
6.47395678685176 8.94085364335916 7.95045424802854
==================================================
Total energy (eV)
--------------------------------------------------
-740.448547212512
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.119254012659740 -0.488581583970039 -1.11990042149799
0.900284468691050 -0.347846704826967 -0.405399326255210
-0.623375864320411 -0.812780749336481 0.251086614378305
0.107091744700689 8.448022944740656E-002 0.158642661752540
-0.301680938512890 -0.491825082095132 -1.02721862263484
4.847232788079212E-002 0.725207549035655 -1.59656968014718
1.05296651920980 1.12734854525326 0.896518283374467
0.146999045323119 -0.519459038414961 1.54748785582920
-0.367990029081738 1.64307973421450 0.110027779202298
3.643604006049755E-002 -3.558776393371801E-002 1.80131400374195
0.507838475970143 2.277360202987322E-002 -0.743465844125193
-1.89242074374267 -1.88938910903536 -1.40390789567952
0.542427119851102 -0.139629649218875 -6.632042131120393E-002
-1.41654561969661 -0.871167144681041 1.21562503177385
-2.00975112347237 -0.715351269685182 -0.568926167998220
-0.682720069447185 8.233649816423738E-002 -1.65236294890324
-0.608548335548593 1.68363422717201 1.53064180200569
-1.14215263241318 -0.778266065974563 1.76658212844820
2.70006478824235 1.75199540701443 0.520325318755275
0.510853015310043 1.14007927318248 -1.10805745305804
1.10355862472737 0.386275208130543 2.01656866322175
-0.652876956439665 0.137830408406941 2.17907996233199
-1.36325994304495 -1.08556969722221 -0.850946521196577
-0.803442271828719 0.821220043799484 0.360272353733442
-0.359668277203844 0.764871217536050 1.15279448157518
0.127468830556837 0.870705685658620 -1.70385115711042
7.337955850013503E-002 -0.657740146262256 8.193244056494982E-002
0.386788318983150 1.81508415348471 -1.59244708958278
0.491074286519353 2.16125962666990 -1.55126313211371
-0.321610191332572 -0.672168286183048 2.91553397755783
-6.889862005370929E-002 0.323506770431904 0.816067295761768
0.573794802758290 -0.609754917859914 1.09905098742599
-1.04182193383380 0.549497912640731 1.19158543220957
-0.651871467838984 5.854934744814177E-002 1.73109883642221
-0.603409159797098 0.240888533801816 -0.237334868254072
-1.16111145246644 -0.386217859867802 -0.726619296614549
-0.113841339686535 -1.01930710729240 -0.478163938192645
0.560049635689213 0.960852645929839 0.320278051666837
-3.271579491311642E-002 1.41648355645993 0.463388733959201
-0.936150272471959 -0.419486910592758 0.183597904791932
-0.309962172649895 1.33241996090616 0.942157750810287
1.20124737266404 -1.75869828212004 -0.942595956219438
-1.04653978733906 1.19712944110455 -1.05389826569976
0.585588969546264 -0.474685251963871 -0.474025030430671
-1.29791902221728 -1.23034890509910 -0.801543279162564
-0.155790598846738 -0.794968877951815 -0.265578582508957
0.838165062080371 0.523593478135397 0.235761646332067
0.512636625445338 1.23786780210977 -0.956121124291885
-3.789069172383256E-002 -7.277726490715629E-003 0.665458325744845
1.243645209796168E-002 1.42133991828374 2.537665499445607E-003
0.534277496640745 -0.197167380973041 0.662161457717306
1.45845555723144 1.34456670064048 -0.504179019274679
0.173130454883572 0.105755152670233 -1.99737241145614
9.169528493463494E-002 -0.557916369246969 1.23644715263842
-0.512511714231473 0.193215915463162 -0.335849875829032
-0.685617938329957 0.171148448615882 0.104073042293181
-2.34352080331904 -1.97366198356541 -1.35435666930861
-0.338586186238063 0.946587945004886 -1.39496365433665
0.126837909480935 0.259251336825528 -0.170161589155672
2.45194976134589 2.17769602194888 0.632215180875881
-1.09512703479073 -0.724051009118315 1.90661827391728
2.18290992392829 -1.66929740329363 -6.800171685607094E-002
1.23432984053892 0.439902451362288 1.04892294292583
1.20176387900585 1.18087840936427 0.204344979116075
-0.843811199844351 -2.24748387784281 2.52157716216016
0.872748942630598 -0.995787811547858 1.23953128901589
1.53464322110237 0.936182239246489 -1.31872003392003
-2.203813409512732E-002 0.605011748179500 -1.78770860733522
0.974983254487587 -0.269628112761805 -0.911191880813030
-1.78946604772728 -1.32342321203816 -2.91773713278845
-1.524989730328583E-003 -0.354189971697453 -1.08901098701580
-2.81267660565863 -2.13471570567910 1.00465960280800
-1.17223047719357 -1.21280838857976 1.02601890936052
-0.636483606183668 0.718260069148205 -0.294399229051342
0.973141790700719 -0.163539627469884 -1.01686166619713
6.505635777110572E-002 0.283596240207115 -0.397647905962810
1.06030184807097 -1.93060281120838 -0.242763712528936
-0.166420883092472 -0.500993512602763 1.01320638265314
0.838766422462532 -0.277033248460794 0.613347405632034
0.874901896355856 -0.463863087729745 0.664543751327415
-0.478902748521982 -0.906463230724162 -0.798841883893264
2.58324206445841 0.555644176712815 0.683378349255596
-1.00052577296000 0.533522514364685 1.17992367729845
-1.30633331607445 -1.09020481348378 -2.56082756133046
0.896425049858983 -0.330332546330169 3.30807596364672
1.17211632354903 -1.51120223025367 0.336357333137075
1.15390430687519 -1.16382952907387 0.384339608671358
0.432831633020915 0.149543849735435 0.696185879128379
0.796150721301288 -3.664976091116996E-002 -0.216360197324514
-0.390423063514046 0.551067476536967 -1.28251207202428
-0.312748207253278 -1.91223264992643 0.459057284139712
0.157986440463516 1.83600931090171 -0.139245191738769
-0.324641966491440 0.529000584288720 -0.457223783853519
0.116690972635487 -0.952459629544390 -0.884324943757172
0.547854084571930 -2.08150565732555 0.467398120177292
-0.374908548292866 1.05164542765794 -0.826250410240494
-1.68976294735233 0.412522176029392 -0.928697329333174
0.344703329532744 0.989336447237645 -0.290159415613343
0.297761788716088 0.746915753729197 -0.651029207448749
0.246959962105369 1.36320918852568 3.392055850061247E-002
0.891751986311604 0.679909393447406 -2.395210334041890E-002
-0.458592375627044 -1.57853002006840 -0.444921905554630
-0.346166323969068 0.243873407778155 -0.807407205335831
-8.072893002990393E-002 1.26736575789550 -0.163120912052509
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.28194800622249 3.09573458768873 25.0208413493817
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.7156701754154 -3.52465679817796 -1.55899996170306
**************************************************
Configuration num. 561
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.146856688034479
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93085954606343 0.248127792778796 5.398865078878649E-003
0.824733256358203 8.95332373995493 0.113789222954197
6.337137564912346E-002 6.868443875364677E-002 10.7231779036766
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.83186098105833 3.98585243554377 10.7280707124152
1.49928248990893 1.73413973752389 1.36152637808215
3.61980746996398 3.73083261518615 2.71245429856366
1.52561270489102 1.78110997400320 3.97621772807412
3.94367330003777 3.92780108827260 5.35843203822461
1.60634016634527 1.78651452988386 6.67093862890978
3.79041004576472 3.76360656383938 8.02237198514680
1.49414285127037 1.79237515769755 9.31405849881791
4.40308517515451 8.64796820932119 10.6275679173226
1.79724982228658 6.24205479369365 1.24929564456898
4.18574831967500 8.14195530812066 2.62729994685597
1.93901949184611 6.14653184424933 3.94786617727488
4.67352580527386 8.78768515905785 5.26551137166181
1.85193525604613 6.17825004257492 6.50607790407330
4.00340370083521 8.10911757015440 7.90035149465977
1.88312089262097 6.20016101385478 9.42863941594957
8.64251867525808 4.47714144939112 10.6295309202941
5.84850569320185 2.06155393001497 1.35174982487740
8.16228389783256 3.90908726935013 2.59998027214175
5.98803964163340 1.96115521137320 4.11016889229372
8.59904759195553 4.47251273943730 5.22146352907004
6.05488859391225 1.87586402270509 6.63704640673142
8.15152065300621 3.91018416916280 7.95308887379842
6.02509587169767 1.81956213304575 9.36013236495543
9.15787229263333 8.86281513245497 10.5829882107559
6.02072385204635 5.78566385098788 1.06666370140430
9.05412078780098 8.76976702663185 2.86008962390966
6.81243390251443 6.73387066589608 3.63103772652411
9.24121442502146 8.91238044096216 5.40405827038347
6.06921537542286 6.12941776846519 6.30251017710090
8.83282313183647 8.62058521587220 7.94307602396250
6.64891281248516 6.63951616745820 9.04559102421264
0.763256658765505 0.890312969009827 5.26981946520462
2.80849416182699 4.50629375414444 1.21869675751408
4.40770286198790 2.80150973112565 1.21926370160802
2.35348487026759 2.43711292098519 10.6931121726270
0.666667938218651 0.932723997612396 2.68328451011840
3.00930021282777 4.67837077015506 4.04296926922252
4.50039919055659 2.85065602794796 4.04131419110219
2.35581197419753 2.51441801886882 2.67665698278367
0.497672937520880 0.996291043768933 10.6347048293625
2.94582617782474 4.70917171361755 6.62562776146936
4.65330158000525 2.98450464860979 6.70220582616929
2.44019843422467 2.49067654340363 5.23420551137869
0.644783701123997 1.34320525030070 7.97065141213837
2.83677033081576 4.74857432112834 9.50767297471050
4.59560668230626 2.92768029898734 9.35499417594993
2.52511763794758 2.60188127790078 8.05037184592901
0.949890360038940 5.33853323453503 5.18896487948654
2.71665852033653 0.311045930640773 1.22525164784993
5.17104294789662 7.65326985700182 1.19369997074350
2.83091805151182 6.93135889922658 10.6701997713172
0.997641635194396 5.56369192336196 2.64814388928846
2.79731726791665 0.343225990640903 3.91956292839611
5.17899615147102 7.74229662825753 3.93756799523469
2.92685343934060 7.02974217278631 2.64645576091119
0.901088335353147 5.50330170502946 10.7285868369136
2.79241947619014 0.326247874577679 6.54733754838928
5.15229814231751 7.63422679213377 6.49747571729165
2.69729939022331 6.85403772166453 5.34775073968620
1.01027698115501 5.38884657634248 7.90318470559909
2.68905421478905 0.264877011376948 9.10264163858247
5.06269705375097 7.58034923288343 9.16458854901816
2.77515501670267 6.90267092721919 7.96337727494338
5.16511661944641 0.840718672055628 5.30835233789831
7.50180836687171 4.72819762232648 1.13761395924609
9.21764576945796 3.33069850572223 1.32078898883679
6.65504370018154 2.52812644721954 10.7055017885824
5.42764183502636 1.04487445908209 2.63273303783288
7.71820783417948 5.10712208201456 3.88588704142063
9.12568868464729 3.30675035418817 3.90812514312677
6.83353213437501 2.88001086233712 2.64742714575781
5.01504372992049 0.803588108563014 10.5350934148590
7.54954361515659 4.93724430649281 6.53915899355145
9.20726754734979 3.41458859830449 6.47824106223832
6.64914162046533 2.71531526407783 5.40744925371188
5.34852581683643 0.978715857594342 7.94708330632068
7.73425768122320 5.08005422402112 9.23939945039308
9.17375414868346 3.41865531143319 9.41952898804927
6.88319223254388 2.74028127620152 8.02280209559457
5.15488258978313 5.13889013974781 5.38530337035355
7.70007431491316 8.53525850990266 0.583191645653773
0.879570463577110 7.75672800813780 1.45310075782239
6.91018123858466 6.67041832923509 10.6544199029365
5.85215690381310 5.90501800550402 2.66070866934226
7.36859131814912 0.664922456703030 4.13812123894532
0.883165575642652 7.67333853531464 4.15698599993362
7.78388992306776 7.57169836994233 2.72459094367925
5.06238696149953 5.00512313616926 9.747922135549013E-002
7.41376881737488 0.649504253298393 6.63912852489178
9.28721166724487 7.58654352457888 6.49636975635234
7.07676932749385 6.96871575434928 5.29319095708444
5.95206359746305 5.77607213352482 7.83616387093444
7.44695937830640 0.682449591294089 9.21525055002989
9.56629393601215 7.65066721936332 9.56780605820570
7.36810266066243 7.75496371328518 8.07994410561715
6.74859897506468 8.95609584208290 0.334915951928452
1.50331557783281 4.51924782141136 7.95977485416361
7.60622527909539 0.939850607709038 2.00786545696634
1.24034903377296 8.52132556922390 7.93211537059359
4.72581675256421 4.59877004955785 2.59347491530775
4.66185784706969 4.83768341563687 8.27493989536151
7.61245113981683 8.08299175722937 1.42616729725781
6.61581064482448 8.96727843188215 8.00944942762091
==================================================
Total energy (eV)
--------------------------------------------------
-741.187314201718
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.547879466491299 -0.663742068856372 -1.07735364941730
-0.468098094232645 -0.885080087672654 -1.29119619839627
0.232820251175994 0.564443207992433 -1.47020233983836
8.302701358283855E-002 -1.42741130440708 7.517197114381996E-002
-6.852736705744877E-003 1.50287704515712 8.692475248552863E-002
-1.988230288258053E-002 0.816587699573834 -1.32651813176269
0.611914976035593 0.854621260166336 0.341046072631939
0.353673746237546 0.326136198897939 1.09885141716800
1.80167145382111 -0.552387728500505 0.198790230630151
0.854417726369114 -0.613409744250333 2.47018749962091
-0.654595900027259 0.966832256126924 -0.628358393613531
0.548400150431059 -2.957759582482703E-002 0.114896952481610
0.169794779118742 -0.673642174094684 2.958588766817510E-002
-0.850818853734460 -1.44259260069827 1.54338918115652
0.398728380273304 -0.341889986927707 -0.154094023803529
1.32853259186301 -0.124056891661104 -0.530301827309587
1.47104517352135 0.629600396058183 5.723819304809868E-002
-0.800575932575197 -1.05808448073274 3.10838153336072
0.348073970682726 0.496730798554634 5.631217340607585E-002
-0.505797066664589 -2.84407291067082 -3.38628918387563
0.507541190884355 0.151534642445067 0.618197516632081
-0.794106148477361 -0.523687249389358 1.08703049922336
-1.11165996805250 0.669949616020982 -1.27715291669849
-1.59313076869487 0.100243494813280 -0.570495009203623
2.87989071039037 1.13775794175271 1.23537345123690
0.173580401388815 1.39619450907216 -0.779550552721453
-0.384087212649815 0.984092322039784 -0.510697515217030
-0.626496803061513 -0.440088782718197 4.15318014800970
-1.11488899219585 0.746750303902330 0.751349521799693
0.451113242868889 -0.996629420834973 -1.65372116638947
-1.48057814874198 -1.66006561787721 1.08043272192064
-1.15311871174604 -1.40009768606182 8.128939895002497E-002
-1.09090672764318 -0.219839808545174 1.62036964689945
-0.575280170166440 1.47394756235619 2.26761441880518
-0.868727613699689 0.977350566970851 0.342318364862125
-0.317349172323633 -0.300974144829504 -1.12393628160893
1.06428223098524 0.278718956836611 0.123244096025986
-0.421810111291047 -1.860930165658597E-002 -0.469763035422244
0.229239030995657 1.26017498000015 0.501183125743342
0.244898398925019 9.589849361487374E-002 -0.472755053334138
0.701120031587006 -0.929701999701617 5.821009458428419E-002
0.287997342932289 -1.32728932753114 2.234859330606881E-002
-0.977209868753179 -9.560135426181103E-002 -0.481119383474923
-0.781421684709093 5.235709624194904E-002 2.09326177588855
0.817044019502431 0.732905048563468 -0.601568953166065
0.389527046228878 -1.24889291788706 -1.18558525966047
-0.293905070556072 0.303559230204698 0.858533936570551
-1.08831710555455 -0.116030978141377 -0.886797605300589
-0.833363553444443 -0.483685145440010 0.676977817642107
-0.282338952906522 -0.220831862945246 0.102324967646809
-2.27355698299333 -4.973741018563203E-002 0.632887398571696
-0.357865895525712 0.436189343352713 0.468546521906256
1.15459655634501 0.335187608866865 -0.733186694778053
-0.245352216405971 0.239762592560840 -0.701674256756436
1.29845295815014 -0.278896169349841 -0.363023042740298
-0.203458700277700 -1.33485595482939 0.242108069272586
-1.45572220799904 -1.57226205791694 0.623791473834717
-0.176082093994080 0.205073632611666 1.01161876624098
-2.31049732163805 0.457513442563669 1.19361333523466
1.61190218340179 0.978391660996540 -1.62944411797630
0.284793555644907 -0.367966188419659 1.12280264051786
-0.598540340547548 0.444580538131663 1.59506240795679
-0.142600653528572 0.773091365338842 0.954962279198776
7.970619512998676E-003 0.821328392818473 -0.213799766146054
0.417596885508335 0.943051189559613 0.368510517041920
-0.534938556306052 0.502336118846141 1.64198801127452
-0.578194471525737 0.428807737768544 -0.281930418685159
2.00346719395762 0.388977297594447 0.516342820406022
1.983379327502395E-002 0.436882911147899 -0.469049350256431
0.188402859619168 -1.07419545374476 -1.25984062253859
-0.171931665255363 0.437637024179359 1.09247718335449
-0.501544209271226 0.179016728281021 0.367580170858589
-4.709482938602381E-002 -0.732929375192898 -0.700334498868154
1.67750676895373 -1.04230478769086 -0.474312165884213
0.149344167873915 -0.303144380932754 2.00205628997962
1.62963099539206 1.16074421348567 -1.72394263633229
-0.153203553452471 -0.644482619535397 -0.102312789713642
0.210122306669060 -0.559696873430258 -0.856552084368586
0.277907627256481 -0.159728557857556 -1.23869450483106
0.351697103960827 0.998626679371035 -2.468465542421990E-002
-0.197644663027485 -0.165334291186525 -0.187740015671639
-1.13794403227495 1.54577405491072 -0.952724895944610
1.702846401449473E-002 0.302558081723998 -1.95501527579281
0.271103040119884 0.633099940977942 -1.39632739714034
0.388660966722346 -0.375808877591091 -1.19112491482056
1.29494858712543 -0.625297075243724 0.411883482710512
-0.329579513718351 0.746983091389359 -2.04621175447010
0.442928311957289 0.812660046695138 -0.165369979457223
-1.38865848243311 -1.12487585639389 -0.491197900326358
-0.160727480039984 1.37670995280700 -1.80623860091237
1.67297681735263 -0.176290852919771 -0.302056274666767
-6.205538169248453E-002 4.707254190985262E-002 -1.96009663256889
8.346951244028730E-002 0.981022759366220 2.18919362242424
0.101802595179487 0.192014349930882 -7.777875815098530E-002
-0.202973100432678 0.188742094410907 -1.03888763391482
0.657468041938897 -0.145342754597903 0.865768906518378
-0.621264692403191 3.596404959551774E-003 -0.687110112416932
-0.263745739637091 0.352601128332974 -0.197492449051817
5.905095925889142E-002 -0.521396051224217 -0.797260757078923
1.80142996460397 0.118313131789530 3.260070603382407E-002
-5.669674255853460E-002 -0.359116490557905 -0.182180533993722
-0.461176278026317 -4.813693060211692E-002 -0.339153868706835
-0.367298295054396 -1.50745867379784 2.01457709130452
-0.479537687226304 -0.172628821601759 0.275363359798377
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.12982396741084 -8.10155246143913 -15.4667685635482
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.07768970393735 -27.6210856573326 -3.94810613442264
**************************************************
Configuration num. 562
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.146856688034479
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93619669586195 0.264002316654638 -1.163910632510091E-002
0.824493082588737 8.94762877946788 0.167176779951477
6.344271123439708E-002 6.876175512223710E-002 10.7352487189921
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82368702150694 4.05687846678229 10.6980438628273
1.40032885485299 1.69044052564131 1.23311072664981
3.61402252014781 3.81730547379597 2.68115981953836
1.62780774757572 1.70258151902273 3.88022371616715
3.88597916235024 4.07731850939174 5.31555108407153
1.54736995062458 1.86084728604597 6.63917609214766
3.79199943371026 3.75859263646714 8.02502560432963
1.63191712106809 1.75978481254767 9.28786623596418
4.47883042263374 8.66856522387192 10.7064528405681
1.90247851274473 6.19670524787751 1.32596227664870
4.09818518640088 8.18157539921592 2.62525865629876
1.94749980304822 6.23790407097767 3.93353704057822
4.73836797914188 8.80398477768477 5.34622087354783
1.87477168266426 6.22695870541246 6.58773245487391
3.91302520773739 8.19622498442284 7.95733042837892
1.84079774996470 6.12531263252530 9.44802186302301
8.61962680996655 4.49434393356087 10.6694507428704
5.82631057217058 2.06537129140051 1.38186640143797
8.05052399339000 3.92327684020681 2.60743380034392
5.94198940684087 1.92638837902664 4.03610370762688
8.57869086575528 4.40674824802202 5.27724341409269
6.05189579754360 2.00918525333285 6.64011117906826
8.02623525130930 4.05386345128599 7.92098923582474
6.02365662789494 1.84249967667513 9.34778177905189
9.22173501404179 8.85340105574347 10.7082589229273
5.94707153029182 5.91225530680483 1.05084430810174
9.04585121439156 8.95206353322634 2.88164809733467
6.74563628096870 6.80740840902893 3.78365116854310
9.20370538208458 9.00634463773827 5.44613586928025
6.10666774997259 6.10410426368504 6.39066420087277
8.79524521462745 8.55678600438086 8.07654554020613
6.51258753520731 6.69279179309315 9.11314651376369
0.678852329605415 0.940925509133945 5.28625358204412
2.87416676970271 4.61535280511172 1.28244079502040
4.42330823597978 2.90177578416245 1.25701489023682
2.28156438734089 2.47801055347689 10.6552609406734
0.618721640715468 0.949540237388745 2.67103423806805
2.97486922854180 4.82622910112428 4.01309217771431
4.55797330787219 3.01857256043153 3.99669452202437
2.34601274204681 2.51182524888944 2.56960723429067
0.576491400170899 0.947761983680827 10.6459761091299
2.95000158915305 4.69149891119866 6.67257836546774
4.53561549341366 2.89403434643516 6.53124997398893
2.36199225978816 2.48085055512929 5.24452909964809
0.692378814347035 1.40479240191538 7.97493020130461
2.89118763306815 4.74233695947944 9.44856086800276
4.59867646226142 2.99853705038459 9.47195137437434
2.52646700015757 2.56691154441079 8.00056029358888
0.890819351936762 5.29871449535966 5.25997143821680
2.54610837745086 0.306223998829924 1.17117602233816
4.94879573805546 7.66724238986620 1.27705360933870
2.76180552576566 6.87860830646899 10.6672275632922
1.00679808382516 5.67735124847963 2.71788942759736
2.81086826358810 0.362208139328268 3.93487662935913
5.21684997537188 7.83691916060169 3.92047534943370
2.95418432297935 7.05115192353430 2.73777264294989
0.823709783393515 5.50534895997120 10.7410952435891
2.80154044493688 0.446270434363881 6.55717953290657
5.09044199374272 7.69541800969853 6.58940467320346
2.75690666528245 6.86984847538873 5.36992329763803
1.08030223619700 5.42649197743936 8.02493316030510
2.65058821958206 0.379383535562829 9.18922363832705
4.97236035077925 7.75490373049133 9.28107319614871
2.64510539358985 7.06027106498938 8.03675384952413
5.26810443788799 0.840887416148810 5.23614665224865
7.43591012312549 4.87224284452864 1.22737207640255
9.08557368682868 3.36335477315889 1.33475798647791
6.66014624153621 2.55368718327201 10.7690683047967
5.28190925989828 1.02331155545431 2.52380694462174
7.68795195738847 5.13971116717030 3.89643119232200
9.10557252132451 3.38011643488509 3.90436785854900
6.76283521783335 2.86923973999692 2.71716626729923
5.02504061279120 0.727340717918313 10.2749394628279
7.48794846543474 4.97005613366571 6.53990971257450
9.24114041160134 3.52993213571931 6.64273458405211
6.79134052328555 2.73682544026763 5.30890943031037
5.27004836910594 1.09541886341508 7.89039096980792
7.68590025442034 5.16216764842902 9.29164620083102
9.17068037235211 3.43209513052254 9.35597975600728
6.75706642604925 2.97277468741477 8.02638671094248
5.16920861227014 5.23946971345723 5.36383604168405
7.61584711059916 8.50846935819819 0.664581796104012
0.916622152519294 7.77351030651210 1.44028986873948
6.76985372988245 6.81660254756232 10.6606371629111
5.81687829354063 5.95946872312327 2.68097734353568
7.48873207866710 0.751826283100048 4.13765258295877
0.938035027808574 7.89906323270417 4.11446675043782
7.67884378762980 7.81161181190458 2.86064571709755
5.00741521328471 5.02370009188235 0.101092052053939
7.33278645713936 0.678940129794498 6.61698034981083
9.36467970291349 7.59158597222038 6.49242691840608
7.09087609708552 7.06938652591817 5.36409305577743
5.81521908675515 5.85778063539658 7.95667294959912
7.48732066776644 0.730162460807945 9.27960348484378
9.40893328537870 7.65977987699941 9.51965509956699
7.22499051393269 7.82416886973197 8.19177224214233
6.70461997896735 8.87572195283861 0.272482819533858
1.28093180959597 4.47299578370380 7.89819553022897
7.41979665051636 0.910342151059915 1.93574960602682
1.17177012052443 8.73250676283755 7.97059700759251
4.73814478081369 4.64453777203081 2.58074657273473
4.83907125817589 4.65381336392972 7.82248326686585
7.48957880803648 8.19403863707117 1.68409621248228
6.51407862127850 8.98947507490322 8.00864949834150
==================================================
Total energy (eV)
--------------------------------------------------
-741.293817637659
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.840108199195995 -2.22645309215003 0.548711220135095
-0.153162750977567 9.253183978848033E-002 0.410941895837474
0.645515680904417 -0.567599686436384 -0.752313738353980
-1.39418343809638 -3.682546445589554E-002 2.49507175905556
1.25529831414306 -0.288556978917951 0.723579091294349
0.129850750740994 -0.332196758691864 -0.883735039426753
-0.191770320770002 -0.784726584368405 -0.700187131299317
-2.13234805128503 0.947824346167824 -0.637619206131527
-0.684299449635292 1.46714422354436 -1.66318613036951
-1.26963635020601 2.219305756702743E-002 0.916092357281992
0.515234695276893 2.20612309476921 1.92951050923121
-0.620943413919171 0.685335552232573 3.31974790511306
-0.525489303293815 6.754430067802002E-002 -0.539206793266297
-1.16268739698392 -1.01156744671207 -1.06578073699155
0.540185384475573 0.796831323840115 2.063558455340210E-002
0.205115412126766 1.27572324996760 0.334143783104954
0.474767282049634 -0.173372386697716 -0.575568997874392
-0.538800547619048 0.493091136931388 1.64646436470608
0.791642674797714 1.51404748668731 1.78533968970449
0.678612086300993 -0.968426313083471 -0.706967667904177
0.955023410500713 1.00650579602769 -2.42768948465565
-0.167245319593141 -0.556576805257129 -1.37412409391445
1.06156621044467 -0.615423171532666 1.84634508584595
-0.654054312284207 0.146244381923635 0.386702659559600
-0.961606857031241 2.414511748981868E-002 0.896660150714571
-1.122458732967169E-002 -0.718043151341840 1.70012853653586
1.716921798100224E-002 -1.01903889781933 0.269164482562837
-7.289639668438977E-002 -0.677332656879137 -0.980942827844354
0.454961868667645 -0.846711585709222 2.47476224685966
-0.128869903475118 0.930691880001369 -2.15416604591013
-0.870842901343527 0.595425580982378 -0.592648111829344
-0.255944572561089 -0.444854489519155 0.206410348225209
0.637093203790224 0.721541887476764 1.52577382751669
-1.97146027774124 1.39623651253231 0.299415543758071
-1.08241519714766 0.258905388056148 -0.645051318605669
0.855365145188460 0.969958088937489 0.339987694316790
1.27757874195935 0.839049700445608 -1.18419507313264
0.582806602782707 -1.99909556339157 -0.209034126192867
-0.964577092708104 9.488178438912975E-003 0.809534582349984
0.146709908037655 0.317130989822895 0.245921689220617
-0.437910423753576 -0.202845305003705 -2.547548628286888E-002
-0.581216603666584 0.283544205983101 -0.522567167929594
1.000194724122701E-002 0.856492862153327 3.273349271978147E-002
-9.164940278052230E-002 1.16036353582437 -1.713286868261635E-002
0.137164753952903 -0.358852678865966 -0.273956910094983
0.765143522413546 -0.812803825958501 -0.963713063848781
-0.825174940936839 0.466643789899169 -0.851361192879056
1.08232064277506 1.80221912673296 -1.157868201682033E-002
0.509362622317521 0.835958129596941 0.622955233081281
1.66388313913550 -0.471188085716218 0.357956546067323
0.588560538322027 -0.731573315812652 -1.15801111169807
-0.157854202103851 0.448528152782546 0.658087468706169
0.602440768824740 -0.371991960519205 -2.15523345479504
-0.687689501410387 0.378827545750818 -1.12452013711154
0.465957236328879 -0.467074048851506 0.463391197802419
-0.917897728477579 -1.64693755851280 -0.812204670953966
0.243476507343632 -1.54870410637799 1.25692944173692
3.808756422062664E-002 -0.801385938095893 0.753243317775835
-1.18134987198227 -0.655895412188992 0.975608187343120
-0.135650810540239 0.188645092563442 -0.696573027205207
-1.02347029442097 -4.181148529130400E-002 -0.480521093383451
-7.850672896211072E-002 -0.930952122155919 0.715729471900653
9.886392941478151E-003 -1.77894305982402 -0.733566450610045
1.16701992599201 -0.123918868904374 -0.486220017256913
-1.00723143391048 0.692296549200311 -4.450257596803368E-002
0.482683217013729 -0.326909524346058 -0.441224188392489
0.297419429799400 -0.166389698140184 -1.16261483888509
1.09444489794169 -0.326175259796800 -0.444967974280061
0.636773760267673 0.392176324650200 0.956520379585942
-0.178722603552414 -0.493222021514551 -0.233887157326752
2.746010975707100E-003 -0.396025942917945 0.452227789112027
-0.636131795798834 -0.293135834228003 -0.984436908168163
-0.826472840560824 -0.119855351765789 2.09981994531884
0.888987313226384 -0.356295158449736 0.578508049535216
-1.15463966659696 0.382589108632105 0.105139973582552
-0.678965962043946 0.509750823683000 0.190803631335226
1.39174027271697 -1.10478762008419 0.378590800461775
-1.431762807203738E-003 -0.464499293157342 -1.26561813756870
-1.15405858171405 1.64343444022224 0.336896236736968
-7.849631276921769E-002 -1.29234775888725 -0.169159974920705
-0.338184627537461 -0.214426549790578 0.540995605581665
1.43933088218945 1.64461342666997 1.636894712395356E-002
-0.793579334185549 0.574975372085434 -0.987285298197667
5.348236416710032E-002 -0.190720153932847 -0.137044386009236
1.22303768503854 1.02413659037961 -0.931234996376683
-2.67338319284551 1.51028474128855 -2.02837931073043
0.979805603328653 -2.66561584968400 -9.938891398171427E-002
0.161353729970656 -1.09518803491735 0.621807398451154
0.659635007682693 1.18003556885067 -0.118788647688391
0.768118038116159 4.688025485182178E-002 3.794205219779220E-003
0.405815982722457 0.807310908885572 0.491077305417299
-0.940902136586164 -0.704223190018753 0.389596411693569
0.256851236247014 0.565115092705104 -0.104214895167460
-0.989913409571788 1.00818816705652 -1.00068989150370
1.14296719415528 -0.582666060457551 0.125544180759829
1.53000209614056 0.463312519108199 -0.383280759531297
0.758079503309420 -2.389193305018512E-002 -0.326045506647027
0.276199754857382 -0.263917849739531 0.169190175953599
0.476903953898006 0.613351218115727 -0.952388026617888
0.348585254998227 -0.573037140726678 -0.145759359839555
-9.656977113853994E-002 6.166482132723849E-002 -0.171455039073038
-0.559046789786938 -0.456581389531718 0.882427445347710
-0.196130579622656 -0.722002458973217 -0.138144696366910
-0.399486128133569 0.736283440367130 0.357560792541251
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.9347639673688 10.8062253949034 -39.9349031859780
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.5498899693955 -32.3147933468298 19.6892292917438
**************************************************
Configuration num. 563
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.146856688034479
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93690496966896 0.281578099101970 -3.473052146277057E-003
0.824094856241583 8.94303864116364 0.171741062015611
6.344806247475647E-002 6.876755501117648E-002 10.7361542114450
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.84207604391294 3.97285469896799 10.6661699067068
1.40367433410649 1.71558990789227 1.30604663673900
3.67491485051920 3.79073783963513 2.62047093581067
1.51678428914375 1.75881543294992 3.97313634905153
3.98747485201716 4.17248378168508 5.30991200555750
1.55500822681040 1.81578931599283 6.63482813529242
3.70620366858901 3.80273334436347 7.97864794720606
1.55858590976598 1.79921573577900 9.30193395828478
4.45304703143861 8.74314030554763 10.6863944239615
1.79791005959745 6.16963854594760 1.35719518059287
4.10835619283370 8.20556345885079 2.64153949090203
1.90491545151259 6.29888078623557 4.04466586846955
4.77889062828868 8.74940546329750 5.32667406113773
1.88068628327075 6.21251777873141 6.59129962429986
3.94984274774114 8.18302367684461 7.99231148359778
1.85237933937975 6.18515212931314 9.49840731209482
8.62824991319395 4.53041977517660 10.6206093311227
5.82320366740668 2.08574432142250 1.40526658987267
8.05430930141895 4.02039112149449 2.62194572692963
5.93798703086192 1.90794606262503 4.00753848487297
8.63616759097542 4.48109451760934 5.24265352085639
6.00929245027022 2.01568615282937 6.62300117751436
8.06445633011603 4.09391224308024 8.00971357688230
6.00494162438098 1.90430633515360 9.42088798097116
9.25140687362073 8.88740615400456 10.7197013015730
5.95920404028336 5.87321877444500 1.06587037455740
8.99608779122917 8.92402726539738 2.93392404053048
6.75565417738152 6.77547068267613 3.76326781710349
9.20848430347706 9.04460178956501 5.54425599024007
6.07504338570497 6.10129580292810 6.34326172324623
8.77026662764257 8.57445087636149 8.06035093782920
6.50070354560650 6.64945773869082 9.13782127538715
0.711614842043399 0.937294847830831 5.32435746615813
2.81145932640558 4.71930195596932 1.33560150395989
4.40324908458553 2.87739878268845 1.22500395239480
2.32511111198600 2.53678061729311 10.6959359432124
0.749384461640637 0.930103780236373 2.65213787379026
2.99560026488154 4.77639823056475 4.04149794654000
4.43645652205903 2.97603550062363 4.10820851930752
2.35489607939897 2.57438175303974 2.58643628973688
0.520593517490274 1.01134041739386 10.5680161261837
2.97084456413787 4.69498056797429 6.66049768149808
4.56592802326144 3.02790626050849 6.53348578544765
2.24122238570110 2.54018368298319 5.27809313871618
0.735829522183359 1.42129230739641 7.96809861336874
2.84863853966394 4.74305407065353 9.45942860081810
4.51195108304748 2.94373889279900 9.47559577030575
2.58243438136725 2.67835168186111 8.09075939925150
0.914935648351120 5.39805992910208 5.27693606893398
2.62002075440916 0.319548535702723 1.19910508528437
4.94338300261455 7.63127408006524 1.21212499277775
2.69730772111372 6.91490849105210 10.7925565579591
1.04688295218543 5.64951213262676 2.70092216478017
2.77324279262184 0.345127615158305 3.87531657629443
5.30767700588978 7.81613088183842 3.92739049970933
3.00910962857747 6.94573585138889 2.76922752070436
0.814223415650022 5.43043823454474 10.8327543476319
2.80187532612082 0.411088378770968 6.65501558430583
5.04418768208236 7.68589309936694 6.65194636427688
2.78358820339730 6.84701473509945 5.36806409538436
1.02516596633201 5.42759333958248 7.90096255436285
2.69554620078177 0.377874368114141 9.19617171777974
4.97243249485185 7.69038450227266 9.32835755678110
2.70856524015635 7.02899923515994 7.96404306191889
5.22296698475284 0.913695654310081 5.21323566248802
7.36092345776825 4.78635650941517 1.17485878209016
9.13503990429368 3.41761102914257 1.28968447721853
6.74682069417269 2.60333896095141 10.7409343650560
5.34482282556565 1.08899425885754 2.62558770479751
7.74871065857511 5.16506744359920 3.81879361871729
9.08063499874270 3.28204651272120 3.90833952346253
6.63762542130095 2.99320734887169 2.63152864243251
5.03318942252460 0.858160264474919 10.5598335501001
7.46968872503808 4.90606411506792 6.55669100735745
9.16472062549873 3.53103535333525 6.65987810770362
6.72402254843947 2.70311504576479 5.25676638526590
5.26793859022052 1.05300984303983 7.95488624251997
7.68732473256174 5.21607310225503 9.22289955934659
9.15345018171381 3.62300132733131 9.26395344489188
6.68374472297088 2.89383142832888 8.09430799898876
5.14273806918938 5.25668213237629 5.37633613285841
7.67718410113813 8.65393076462165 0.682928082499977
0.919084436648438 7.82200816698634 1.43781352614002
6.82890243130278 6.85655092009188 10.7041282818010
5.82933142932867 6.05538487035875 2.70830283988892
7.46702643606863 0.866899434000191 4.01046444851293
0.839956613191003 7.65697664126965 4.12580644808014
7.75270005958440 7.76359887410614 2.94090938874941
5.14166411790323 5.06515102880794 10.7433605942197
7.44932450536303 0.711149337307645 6.59609815910854
9.29104225432108 7.68361830103590 6.51281643104869
6.98245279898840 6.98283569446422 5.38059907457447
5.84650876146878 5.91884198233570 7.90705805344090
7.45238314823874 0.764503314913777 9.19875646711841
9.50691300334123 7.65574512982885 9.50708208285812
7.26860969190234 7.76771436783602 8.15784745595741
6.73954907113034 8.72564703205145 0.384705816105413
1.44060155644112 4.53055196174509 7.88306509888887
7.82078657344404 1.08364577880447 1.84005477829345
1.20373173553263 8.58428371234525 8.01080743303786
4.73637143074281 4.71868315620277 2.65307603584431
4.62386082706297 4.89009927200066 8.17492113007293
7.62366484054344 8.10051755094379 1.51729216251930
6.44981238675055 9.02423559284604 8.03698522856638
==================================================
Total energy (eV)
--------------------------------------------------
-741.429674661067
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.883707517599968 0.587392399049283 0.952729382583212
1.57774924056790 1.20170946211388 -0.708698986627682
-1.80838295637867 0.716117447958019 1.59491860131816
1.09484801822291 0.369843363107201 -0.911879717803767
-2.04924653694995 -2.16867496349160 -0.774378977057093
0.913504157284984 0.957296298912995 -0.278074162179908
3.20035510889805 1.70627350964736 0.389216565894269
0.890869842045663 1.34186543656986 0.489755139132981
0.909765330062465 7.056680814595721E-002 0.785467891026511
1.42617886299113 0.125092969665877 1.01006982490142
-0.691719504371400 -0.383160552895924 0.793812944937529
1.09578980778981 -1.95757744414672 -1.80126348457798
-1.43288988848174 0.617889358909963 -0.548615247600150
-0.277025328669892 -0.318362353340029 -0.595572462749825
0.335701258695620 0.212124611115641 -2.572955224740739E-002
0.841321178807922 -0.165079117162406 1.111167376662314E-002
-0.618453950855746 -0.405030730376919 1.11937389719202
0.526156392829104 0.176361092382892 -1.00104310160782
0.594384319541677 -1.62490641924416 -1.07953549002477
-0.136997740193767 0.831041084937352 -0.584558538551308
0.442003628549252 -0.389659492629689 0.552010172026245
-0.152424875536664 7.613652452231429E-002 -0.299215107158342
-0.842391115541238 -1.66449868451593 -2.22339392670947
-0.971696554437319 -0.594782853709027 -0.889973957051015
-5.090510377514917E-002 3.763440139706913E-002 -1.04450312387753
-0.817598138594186 0.359061335823038 0.390952279315483
1.33839288239010 -0.648673896230743 -1.30964033171114
0.928459963223014 1.13412302412428 0.632610666343193
-0.175911570716966 -0.353176721430341 -2.31760789960788
0.205918734929930 -0.224412872899872 1.43456832642367
-0.444549745848819 0.247235022371995 0.242863136395988
0.775240921131183 0.782124772074293 0.140122491693436
-0.985767248803708 -1.25338145916314 0.606313899135986
1.50354738924766 -1.61016069143535 -1.14821407055669
-1.09194057268798 0.987209259244662 0.199347344395557
-1.10731387773290 -0.622480112660917 -0.540724784768153
-0.611809133012477 -0.341047324480869 0.834872441454158
-0.306796773728801 -0.388053251690138 -9.463871103911434E-002
0.989406526113823 -6.729227080435381E-002 -1.41497341712486
-0.524840516707566 -0.602514830890737 0.813204540368175
0.914714937901140 0.246900114939266 0.790950658364593
-1.00513854156676 0.887881277163406 -0.870036999005759
0.295164141550827 -8.752981760846767E-002 1.46309417917191
0.603279149226313 0.327437689445380 0.500231980993683
-0.713552926647010 -0.929035585452397 0.211186864228350
-0.457383715357469 0.387394385896563 -0.118012165362963
0.671459042124494 0.313980448277689 -0.849021538997578
-2.90506499712181 -1.98033202430568 -1.07149022465924
-0.758669930558738 -0.876754335004564 0.297266107819877
0.271636938640354 0.495389932382434 -0.439555807169751
1.565495238633117E-002 -0.204214075704032 0.196928542660734
-2.080775356298015E-002 0.235866091390542 -1.64655724531584
-1.05048596377529 -0.464653057859715 0.757516460347110
0.980666859227450 -0.201353332831846 0.958755191162157
-1.20327501362669 1.18959804487436 0.675339466101382
-0.425584197331096 0.859391453594037 -0.344249096426752
0.227184286330369 0.469347264875902 -0.492269730033753
-0.502283726396321 1.14993217907205 -0.932915303948241
-0.229159005733916 -0.376402230090638 -0.760177535965061
-9.620713495816813E-002 1.01031966709617 0.713528561754588
-6.684865324135826E-002 1.228217999213401E-002 1.51916787067378
-1.12978320904699 0.270476342894797 0.639944301124920
0.136898886651567 -0.405492276886603 -0.468492030188838
0.412682673817139 -0.245353758320846 1.03989159664831
-0.967437892937406 -1.14481110772947 1.53363741200203
1.11774534044854 0.777033572017718 -8.317566110887713E-002
-0.797816127531802 -0.236399167664428 3.205768073301019E-002
-0.159299825367047 -0.511869726124474 1.53170736172883
1.991678081612263E-003 -0.568269113071362 -0.653978731576721
-4.240842533252042E-002 -0.110690963747949 1.33010250807975
-0.944958087652109 1.65378280949148 0.621997919893351
1.42363976811670 0.227307456776185 0.778226798703892
-0.850354110375571 -0.677555728390767 -0.169524202728012
0.214468818023882 0.717393194638241 -0.738800424705318
0.208144246540870 -7.256186041640834E-002 -0.520015801969642
7.488507170440610E-002 1.12676505288675 1.14262187808918
0.403895200100752 7.594704724005054E-002 -0.746302680077924
-0.764988603131911 0.550279543129077 0.736922435828731
0.659534040111169 -1.34257285826447 1.38967926300476
1.76722320031640 1.09955512718041 -1.07352449095082
1.13491017755131 1.01191628188019 -0.336337075116438
1.59554526905452 -0.122750170417958 0.915220301631472
-1.04162593085672 -2.169480913711571E-002 -0.586736530654587
0.187054870703736 -0.603962365972386 -0.237708614075277
0.497557588749426 -1.36473547606093 -3.16300003213975
0.800400362948032 -1.08201535781734 2.01631863514810
-0.207460188734885 2.99103528809761 0.748739755819708
-0.746380420299173 -0.568855188880646 -1.28929982872356
-0.389813003057731 0.565680128969563 0.462258356423653
-2.11704688117548 1.75406841184725 0.735912397664277
1.64272328748211 -1.33620577417110 0.252604446870286
1.39324076708082 0.806366293913826 -1.44330625589503
-0.626069253755609 -0.930058480903073 -7.464874049653560E-002
0.168148400664917 -0.536900980864826 0.707331574506598
-0.383139143592886 0.256807959157697 1.48104543418372
1.06310728894894 0.181381283062937 0.617219941055952
-0.813065213061025 0.894150039785737 -1.26808459788784
-0.286772240767846 -0.168438027938005 2.615566658629125E-002
-0.888913752279362 -0.167835511997691 -0.460269882680042
0.294612693686916 0.390019979145449 -0.201900583234131
0.246947821596875 -0.478975271281325 -0.517929133489864
-0.482497510783068 -1.26154086535859 -9.247923565607047E-003
-5.775252812671123E-002 -0.614289572838526 1.03028871128823
0.112125688689583 6.820308262590772E-003 0.378809304353631
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.8479540959627 20.1959396004438 -36.7960539779244
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.9455060204103 -22.5369948421636 17.7243851893217
**************************************************
Configuration num. 564
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.146856688034479
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93871084762250 0.306918420263757 1.952242087052937E-002
0.823890402770921 8.94046172614539 0.177895785220741
6.342652742063469E-002 6.874421445574852E-002 10.7325102284299
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86056359461237 3.99097867061926 10.6641744619715
1.48021589085069 1.81009281830806 1.35826382655153
3.60534150777841 3.80651990514004 2.69701013826476
1.49877846917352 1.91309904999119 4.01588634841350
3.94951049881591 4.10689400119516 5.30428898738774
1.56692504146351 1.83491099209543 6.70004313440861
3.76502255036429 3.84521976799603 7.96260191391713
1.50422615621650 1.87002563152439 9.32730487945884
4.49558750513378 8.72623895160664 10.7512078428800
1.89176681938768 6.12982302533367 1.45704984382014
4.15539362576488 8.20324433870182 2.67811773267123
1.93957943482227 6.18270134072082 4.04051674300974
4.64267740595400 8.78389755901106 5.38742666935585
1.94894074441611 6.17833961792547 6.61078964274740
3.92635856851844 8.20914645220224 8.04966262404708
1.90559490366791 6.25821662930593 9.54779438208229
8.70440874939408 4.55842623099471 10.7084217280286
5.80910221715393 2.13977150308700 1.42140403791767
8.09577571918248 4.00112724595430 2.67574313762554
5.99914267137246 1.96162019315232 4.03558104687484
8.63018211876461 4.49558194807747 5.28058174197629
5.92637347829513 2.00758422742927 6.63410909749501
7.97982389890063 4.01285356206380 7.90570102700914
5.98347244162509 1.85856527420664 9.45563609268207
9.29085929695491 8.95331076854836 10.7224020930531
5.99101322368123 5.96779536536481 0.975489956890739
9.05270516855120 8.84137762571158 2.85485017258390
6.72128362191609 6.81847045259491 3.78867562279304
9.17647373620007 9.02605703477724 5.50106621151202
6.07554106373833 6.14078529586835 6.36058173812782
8.82018569721088 8.68597530690614 8.01310422927483
6.60823820168352 6.64031060889045 9.14765652949180
0.676226363194415 0.937328532280061 5.42212467580804
2.92480840326662 4.65363006262046 1.24233176210024
4.29336946784302 2.89439176107041 1.16561749887120
2.32071957526416 2.57353141860932 10.6937373074682
0.692142762340510 0.980564536064514 2.72724839091003
3.04834292657702 4.74564371824781 4.01844476383464
4.51030506178266 3.06319181512044 4.03756526788125
2.33533570843262 2.55839700615681 2.71588220173670
0.547249969102683 1.08796191161821 10.6945211321371
2.93598071706785 4.73339364969057 6.51292143073174
4.64422340057957 3.15228423435543 6.66121891635663
2.27509827374294 2.68682070232613 5.34481143856910
0.579796580009700 1.39164422661115 8.00132037788420
2.87359876907360 4.76533543290026 9.54327260671373
4.51198926548246 2.91475316703381 9.34748087279981
2.44320082925648 2.70932985411481 8.02619418366288
0.942829579812803 5.38132078982700 5.25509036458564
2.70339385423933 0.452889687600282 1.21426603279754
4.92939276897985 7.58809071318599 1.19164612861251
2.72836341599140 7.08183519562097 10.7221625042550
1.01540339562872 5.57060238577744 2.78418107477318
2.83773549874771 0.345967006947265 3.91693859479807
5.32520290371593 7.77360921760612 4.00066517656470
3.05287852725014 6.92007149558948 2.72107264824930
0.914001987149535 5.48776911660518 10.8155362566074
2.79372351992827 0.514513893757770 6.65082171542008
4.93558924088695 7.63071513762967 6.59595400165210
2.78321030740191 6.91160649194499 5.41413756984510
1.12931823297770 5.45838308691842 7.98152340641716
2.66684718764934 0.489099149121116 9.27936392288627
5.02627622837373 7.69605166202530 9.36871241431382
2.74463568341351 7.00607731923755 8.07621746598737
5.07352604395386 0.948670510653549 5.35219563844068
7.43389973606621 4.79190958362600 1.12881093190832
9.16193013591074 3.44792658542966 1.43722428683407
6.63435315539830 2.51273325760399 0.116624582309887
5.32469699049560 1.13525279018150 2.65330169786669
7.72058339870870 5.06048193795400 3.95782749952335
9.01830172273985 3.30327215769516 4.03091234770500
6.68940873289180 3.05397849778339 2.70002171191012
5.00437347648970 0.818078184832709 10.6497644275439
7.49890556681040 5.02477637306484 6.60094738836998
9.09691749574825 3.51804374674221 6.57134666584507
6.62045670974886 2.84316689429004 5.38281410370438
5.33442802469049 1.02295375138228 8.03159995168164
7.76306623766107 5.25065261712455 9.16395543481320
9.25970699060915 3.58658048499798 9.42076373669570
6.82106862487291 2.93752283366164 8.00381443087994
5.22991749627102 5.22433245389468 5.33954145100887
7.81141247215863 8.61876991216733 0.771324625528619
0.950156713510846 7.72346850846515 1.48432080028221
6.99064610617888 6.84543697611819 10.6868423857526
6.06485701229466 6.03281330288733 2.57702111915211
7.40510209747762 0.817358540968124 4.14115416848570
0.856501655875508 7.76557339357204 4.23979525563253
7.75626308849639 7.62017457175119 2.78785068631992
5.11288404402761 5.12586632352079 10.7363746481973
7.34092722097049 0.843169931035197 6.68910472024431
9.39374350738128 7.68787730043587 6.54344978710779
7.10567939204489 7.08515519691922 5.36312825288861
5.81885614026193 5.92892743941368 7.95904487645606
7.52191506586003 0.857284128182485 9.37463259151303
9.49027587358974 7.70917216379242 9.64498589815826
7.37012137001389 7.86441021321086 8.34143942652430
6.88214682780215 8.94523380891557 0.463616267678762
1.31676809490522 4.51328212815065 8.19281792507681
7.73460703535417 1.18825449706994 1.94135253656737
1.26450892361278 8.47925478636006 8.07546937933573
4.71860304835945 4.58317552242591 2.46854766393807
4.55511011872491 4.85631257751352 8.34365282271063
7.76067201396434 7.94180137960550 1.61984246779439
6.55632979667405 8.91362355248712 8.27159888347725
==================================================
Total energy (eV)
--------------------------------------------------
-741.371869769882
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.675535665356683 0.139745596222246 -0.329447621824612
-0.375277981839811 -1.26849659910180 -1.06305608049121
0.529657402451492 -0.148961889495039 -1.55283907057892
-1.34977433608585 -2.54162582697558 1.13417676719314
1.27296394097504 -0.177655047240650 -0.192245370628702
-1.21535528024810 0.602412029186984 -9.859570409652614E-002
-1.61530031374305 -1.60208947534985 0.816088631323694
-0.468828814768621 0.511236883132961 0.675839312857407
-1.39623382219743 0.770712822867061 -1.36831840436108
0.866185041604905 1.10413752861001 -2.23930546288405
-0.633403696469938 0.660587159964871 0.296621474896043
0.527944212673749 0.822114752269906 1.36731045454670
5.964256832903339E-002 0.237276352492298 -0.279418601314302
-1.37272568961729 -0.111737284575476 0.166648536103810
0.877808991001701 0.670494219240736 0.488496626917479
-5.138713431288325E-002 -0.259595616575173 -0.621287941733496
0.211245302363672 0.632510831991236 -0.584128391542775
-1.84621778834507 0.322559481228783 1.68799727502920
-0.614188557071259 5.393694303134145E-002 -0.648929037016481
-0.415045138759405 0.198353848041468 0.496102812587780
-0.152646047901554 0.889980379702896 0.471622634168385
1.13558608784233 -1.04993212587281 0.609266946869422
2.10991436256668 1.73756201290907 0.383707595625038
-3.497646565289670E-003 4.701241777711568E-002 -0.298226056195820
0.574800048583277 0.152422366554261 0.374373548622517
-0.613737888765786 -1.12876246998249 0.944785672733064
0.356462593721199 1.50108000563885 0.917964098322022
1.24099000605616 -0.420343418119445 4.667987288931952E-002
0.109368221445843 0.841516551289513 1.04984243571125
0.982289125963460 0.242245989361641 0.248288139549144
-0.450322069030719 -0.287835005067964 1.97527591984768
0.532148665171326 -1.908935006881857E-002 -0.571587784206468
0.595725632999438 0.306462992846690 -0.513277362460670
-2.15166501547252 1.37474618607051 2.03608078317961
1.98649361915992 -1.43246927228452 1.65443792397324
-0.438312430682767 0.145136169649298 0.160510991805240
1.16857265822035 0.260718496738575 -7.297094361280787E-002
-1.56693307353835 1.19736919364620 -0.193891341929782
0.344124463921288 -1.23916172815133 0.617407091885452
0.922695671435631 1.43270885011723 -0.700690123597971
0.377566660412842 -0.948487619963759 0.461013472388981
0.760882486057613 -0.154076483206109 2.13694007370465
-1.19904589395578 -0.708684732577604 4.347969098329276E-002
1.729342836364400E-003 -1.52290569623861 -0.378877916045254
1.93578748346857 0.717379227818606 5.672737788667543E-002
-0.670934185551481 0.230508374440931 -1.31721935671703
0.802338957822416 0.577783711056164 0.880816777047531
-3.012282009848803E-003 0.511586405900422 -0.868218283241371
-0.671081416866384 -0.773250258146045 0.638679054645465
0.725686120010691 -1.55043494630205 1.30633104137137
0.339744098982111 -0.505678862424851 1.56483543295122
0.469327737677993 -0.940245778270886 1.40699786290026
0.756613299008226 5.642830568543707E-002 -1.06840199198169
-0.348730617818893 5.909559177444675E-002 5.858740444532783E-002
-1.92944674707231 1.09179264072943 -0.915031011555969
-1.21214728158816 -1.711932651043439E-002 0.618343229757745
-0.711856428225019 -1.09787661936722 1.11049139122640
0.223297122355662 -0.975157166702761 0.453735730275516
2.624135270418395E-002 0.189353618261480 0.668304304864135
-4.872307571315471E-002 3.580291618155265E-002 -1.43753864424358
-0.639520593967168 -4.426789927396775E-002 1.03895887503030
0.414519338164575 -1.66058155296301 -0.555871947473928
-0.779041152391109 0.876675348545457 -0.804109144028292
0.826980549713785 0.514735476537046 -0.456950659819571
0.653933163140203 0.567678625267682 -5.508625173432020E-002
0.599377536493630 0.264746310206187 0.574214554860761
0.480886592751990 -2.656537062452095E-002 -0.682365207564792
0.290090081940936 9.204427774250165E-002 -1.52818812112605
0.508440474767451 -4.131215679999857E-002 -0.294466226225489
-0.664266600656069 1.51509495610375 -0.327409220234819
0.961320585589103 0.253244183733667 -0.199645523503217
-5.424730801677561E-002 -1.14198710890038 5.792991216974355E-002
1.35943248281967 0.471743236452270 -0.825730907607644
0.497370834252176 0.530454452632517 -1.30559556088830
0.625687039462058 -0.247389042708777 1.77249644595686
0.152361102259868 -0.888720726743065 -1.46970267341077
-0.100340662242477 0.283187165392635 -0.152278205083982
0.193619083871013 -1.27287519916148 0.534659765079632
-1.21417571052768 0.152824896091988 -0.405162986153044
-2.16165476983044 -1.84077717148666 1.10568962155030
-0.594786033317497 0.368266972526197 -4.151689985491257E-002
-0.812486026095727 0.575809087351139 -8.082736732290575E-002
-0.343261679048610 0.884743869556242 0.141731411541691
-0.672877811382212 0.133287881385567 -1.075721260018219E-002
-1.38917413563079 -1.01694362571905 -0.848326701784658
-0.515101555791572 -0.474743670787687 -0.520015719506842
0.334260840412163 -0.311203737232972 -3.02468067809498
1.33986081087399 1.10003239728139 1.52857376169294
0.792376181916513 0.515543972398468 0.221321397030462
0.934390845994841 -1.51131488719154 -1.25621999670896
-0.346810466249717 0.598216317362128 0.739991941690959
-0.654623493320053 -0.609501332103222 0.611934050300720
-3.076002506840221E-002 0.175960321932200 -1.08811679796992
-1.07039849469358 0.143166901172091 -1.97636208350290
0.576148474093026 3.099604172427338E-002 -0.323505738291018
-0.257973349593027 5.298157175880109E-002 -0.956074894477248
0.147515201560303 -0.235924583194353 -0.150903961717905
6.415011548164519E-002 -0.106709144265867 -0.349269737885685
-0.162843629150018 -1.34081917200080 8.991124722788318E-002
0.558553457758081 0.578859658852377 -0.212250639318983
1.26365061889066 0.964717417199787 2.866269215402161E-002
1.00789447769980 1.40970878143787 -0.374308057309414
-0.990804391670056 -0.229983598136417 -0.417987902455265
0.252182273005809 0.481139432611818 -0.434481549893358
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.23986021470287 -11.1395906179402 -20.3849494611943
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.456106102206527 -30.5956979086350 5.37570261059627
**************************************************
Configuration num. 565
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.143723254998336
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94307967860260 0.344600780083265 4.833803429155405E-002
0.823845008996539 8.94009043965962 0.175787223653222
6.338202207533536E-002 6.869597777740660E-002 10.7249794035045
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78679002517690 4.02650734129494 10.6905774192745
1.49899031998951 1.80266881463125 1.36980021276106
3.62891114274195 3.81585421153280 2.65803573919429
1.49395874630751 1.80741943344730 4.04762319399830
4.01081668478270 4.02202796761767 5.33699491653260
1.51663134195205 1.97047821743090 6.68418532782934
3.85237734054951 3.90270953248611 7.99899128094722
1.55785566064133 1.89904824379600 9.38577238811617
4.47437758015024 8.61470038490264 10.7848838867294
1.96883873483437 6.26734456266573 1.39746209627685
4.09705381306239 8.27319154174976 2.79126965549514
1.88250786622233 6.17784146450375 3.94771389805981
4.55340591374963 8.89339749819230 5.49066903301382
1.87800868761453 6.16671025246449 6.61328205000408
3.95389409907911 8.24910257263515 8.14637861006761
1.95340420576750 6.28367284888687 9.47056596498234
8.71697073840356 4.60389995527823 10.6846242883966
5.80966991136968 2.19446889161924 1.45657858599962
8.10577320257585 4.11005369076201 2.65854529768382
5.86719145918486 1.94570757795635 4.03763238431813
8.62815901859380 4.60459740661876 5.33805140812927
6.06022505857617 1.91542267615171 6.62270006131641
7.92611988681960 4.07416923762170 7.94646470703209
5.95645482433755 1.88088692046081 9.45934106402502
9.31613660910843 8.93191729106802 10.8643802729164
5.98351990146999 5.97340524490664 0.990884347908022
9.00008085213279 8.93566933488639 2.97030195347194
6.77876527807629 6.80229153010423 3.79865575106839
9.23791796912958 9.11791616140363 5.46363903997749
6.12585513830277 6.14600883472690 6.30583015549144
8.86442925595158 8.77010110945731 8.13532875561507
6.72981605057994 6.57579872845582 9.10616649019091
0.741093981240808 0.908541041963276 5.39929437576308
2.82194690414019 4.72217963858429 1.31941093597258
4.30727409380342 2.93761746382502 1.25238686499823
2.36530253376403 2.48972352997641 10.6453762583728
0.774334251320258 0.943303547936706 2.76113844580240
2.91008828834699 4.67407753193065 4.05486186146278
4.45184390787136 3.00428703019085 4.05522058580086
2.40019490771685 2.63586542860935 2.66823320341657
0.585331281755761 0.915091778540836 7.416018399205748E-002
3.01166775622258 4.72156188898902 6.65086914760713
4.64444547789573 3.03644902777805 6.74429499131942
2.37357912513458 2.57205163221544 5.34059846496096
0.726330071389203 1.44472227546343 8.05183370149664
2.90704331074283 4.78254137837727 9.48134770886536
4.63006111293380 3.05191103546449 9.48281720387052
2.47221685759910 2.80557295096354 7.95983673002107
0.783391616501678 5.43538373534784 5.32893168351828
2.73891261672736 0.384705077040979 1.33652504882958
5.12447016630273 7.58958838186613 1.38077839798404
2.84131798123368 7.09278129373319 10.8252365545785
0.962337773048842 5.58705579336728 2.69423589168947
2.76529105216151 0.409907521972261 4.02841467167768
5.25901770421065 7.81303686566854 3.97492284393698
2.94663846120966 7.05232258764746 2.76026035079153
0.962928265580552 5.46220376818711 10.7913453863243
2.86948278542587 0.532674214363382 6.74492418993581
4.94118457432299 7.65847514025195 6.59285408857600
2.67144019907749 6.76393184928421 5.34469930456004
1.16234103234122 5.46690516762694 8.05413147331061
2.66764854206582 0.360690743166291 9.26782338836991
5.00319055391861 7.65360460986158 9.33470852221967
2.87574723594717 6.95328759077598 8.06826214055372
5.11399367671795 0.985841587175731 5.28467787742234
7.47840072075512 4.80065590050671 1.15205762668204
0.320126821969228 3.14807996287195 1.34550962225321
6.60999546798280 2.50792927846261 0.123987928377125
5.34997378779399 1.15935812522009 2.62232089590732
7.63427809150311 5.16459988502366 4.00109638672538
9.09506186463203 3.49179096272756 4.04299309651283
6.82563611037495 3.00654926237116 2.76577671809458
5.05269141302211 0.758429378260229 10.5211492029135
7.57643626188395 4.98777834401462 6.54434649431315
9.10709367971408 3.55210066217287 6.79252043106920
6.70180432183979 2.76297068979927 5.34130781192004
5.35850866709569 1.00719948099728 7.96791591860904
7.77058244817627 5.21723847473367 9.21302952160326
9.11161749721995 3.51615579545933 9.42046296227175
6.74606013747842 2.88115750024486 8.02881660201957
5.21191191220409 5.24944269095796 5.28586676531857
7.79199178860950 8.59645698208419 0.804032699780802
1.01184647665389 7.75949894138507 1.44631383314243
6.97010038652462 6.80032851467239 10.6443158217636
6.15060031252204 5.97051836886757 2.59783299990989
7.39186707532510 0.791101514442161 4.08668011660388
0.972122012477841 7.80456552806337 4.15041566536652
7.76512622041560 7.79725657153228 2.95254193625939
5.06658536665012 5.19109503874825 10.7066337572910
7.33199094696397 0.774660851621998 6.56334080391393
9.40002370934923 7.75151115885039 6.63680002774103
7.12493989674808 7.09995449677551 5.38040180465035
6.00719571457894 6.02961891705068 7.84570063779980
7.50691200484558 0.898968499900628 9.29427365921081
9.60919156730771 7.75336459675728 9.61383335719272
7.46113380823023 7.85397125338970 8.33250071052494
6.92541788428147 8.99623929235842 0.535567001873702
1.46440812333941 4.52041811248794 8.14181687932528
7.68956581588297 0.902419539863926 1.84294371514633
1.32568586064841 8.59840931427908 8.09603052054440
4.84407898151845 4.61029995404816 2.58200411370315
4.75770139081634 4.88760034310291 8.21083214348318
7.61636831953930 8.04693635184044 1.66257811700308
6.77629373954701 8.94116881169376 8.17000667200623
==================================================
Total energy (eV)
--------------------------------------------------
-741.236840241141
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.00748970199403 0.556697002038961 0.411063356774339
-0.217011978633092 -0.786116872813594 0.156642786311595
-1.300799443109391E-002 1.94555714672392 0.899674723724020
0.779884349599627 0.679014275695154 -0.554199785444984
-1.04204108375501 1.70416316100667 0.755892401387362
0.586741214149623 -0.142550210710349 2.12049143659353
-1.61288138922728 -1.54731557112274 0.415655302475425
-1.54739151799269 -0.875070010090617 -2.85718730251609
0.776541956721910 -5.866979441989401E-002 -0.593197272195181
-1.12618586046888 -0.615485869669767 0.411329435607228
1.09643471876726 -0.697853521155749 4.552816307720970E-002
0.679303367840057 -0.172917008931032 2.89482950894326
2.12203026086104 -1.16739132614815 0.642744852506343
-0.471028879950325 0.142572275308219 -0.268158099826447
1.10065570149231 -0.107108422589900 -1.76210682112021
0.938253100395072 -0.343335914514040 0.858408116475576
1.41878086545863 -0.251474069961871 0.231438726458621
-0.480725415960641 1.14383229393616 1.16023097449353
0.475565396380871 -0.363153742880055 0.562945562317058
1.95229776086654 0.776841401421803 1.11066319827689
-3.111119907367710E-002 -1.80876463077664 -1.32820578352264
-1.32834927198244 0.952586389097395 0.503779885742776
1.35633514012150 -2.03632368938446 0.514485567065789
-0.325485581922483 -0.676366788374738 -1.10895098337492
1.35293694666896 0.647523488227142 -2.09171302111070
-1.11101855894613 -0.295621707174524 1.23352829587687
2.00149245057428 -0.608610543999674 0.106626067356625
-0.170554103426166 0.482040373115640 0.302760626969047
-0.823785088096651 -2.06394140955922 2.38045741475218
-0.580455945776786 1.08608957765069 -2.22252613418611
0.688528854228436 -0.656106561267095 -0.321389396815463
-0.401139918327842 2.61506306927530 -7.558463581521791E-003
-0.288750050502765 1.23481643362766 0.208555079022977
0.925047530815663 -0.331364335796692 4.036559033513722E-002
1.08394650845986 -0.579279394940629 -0.112047386939958
1.17514638916587 1.82967710056418 2.12606189383818
-0.383263349287664 1.08007945621705 -0.743040168645066
0.408024691989120 0.586741231835546 -0.563985546193856
1.29207961570839 -0.825771849545575 -7.647395494942710E-002
-1.66218916803777 -1.83202131378688 0.359856776954496
-0.590874334003591 -7.058784807073344E-002 -1.01205826592242
7.199519337292228E-002 0.420749480807701 -0.579980416548444
-8.689777981662440E-002 0.171754216294196 -2.00173179660658
-1.29250202877436 -0.292735793242258 -0.106960531580681
0.270913647144473 -1.00841139941527 -0.568376315871429
2.679640014583729E-002 -9.576298307781379E-002 -0.432135328139465
-0.863533375895346 -0.311277088546003 -0.846418034983177
0.304012365126199 0.119636583721287 1.77395471994260
1.53934358380241 -0.215295256820918 -8.860290890752785E-002
0.830658841215910 -0.385799366983115 -0.356296155885711
-1.98866483423322 1.13346918976568 -1.42598894620774
0.215291926947874 -1.05610499389662 -1.50555904056820
0.899967226684941 0.791570948520977 -0.692928860420719
-0.110152119272454 -7.635317605068820E-002 -0.825940710270536
-0.778615808302127 0.635960567559088 3.230639188787639E-002
-0.376877295937742 -1.29110358342158 3.019594762551744E-003
-0.667590611879530 -0.204495217165660 -0.342111075071045
-0.988091383662714 7.806864777165008E-002 -0.321168942059041
-8.441520952814719E-005 -2.314167163880258E-002 1.387819194200210E-002
1.32806098311509 1.29439432140145 -0.564172288860213
-1.05799507608608 -0.662685921392286 5.722806371422041E-002
-0.426041843698270 0.765435452501800 1.13649267127527
0.712385024297414 5.291042590752412E-003 0.667330551996163
-0.814405161158264 0.676987896892084 -8.739599994801886E-002
-0.668944192330013 -0.772898599233483 0.505959624371621
0.252205369460500 0.286359861329859 -0.197747584170517
-0.761264772101255 4.602516862898771E-002 0.231378741947885
0.792357861703846 -8.420837812116085E-002 -0.581727153752290
-4.334320858132337E-002 -0.513528710200178 -0.174042795889811
1.17026399495313 -3.158712276885116E-002 -0.215688586818072
0.942069497974340 -0.901418665940812 0.345586900571937
-1.42141863095518 -1.08265652810369 -1.30195358517392
-0.444972854631752 0.261634070710832 0.482139035486575
-2.56099019431628 1.46160331735550 0.814068923626725
1.45551541559199 2.073832013045734E-002 -2.25596426910834
-0.796211258672064 1.760383702972921E-002 -0.870086266309966
0.666259713027357 -0.487160990346227 0.289568269351314
-0.219782211380535 -0.394349507428119 -0.301170317243708
0.136915427046197 0.680647452940486 1.31641892404986
0.864651503824606 1.08273380779810 0.518218139018353
-0.159291674180235 -0.346744419354510 0.726008566327956
-0.370452581445603 -0.375192063279204 -1.23345400930827
-1.43271440582191 0.182480030746521 0.809255271504300
2.023494706851795E-002 0.616230007874735 0.847359356869852
-1.10395278570438 -0.483524529688667 -1.28084948347604
0.391924027592840 0.504404167776923 1.08030791989294
-0.979306108896912 0.230955512146942 -0.843133024494360
-0.171607804613853 -0.977527078750749 -0.560822160503164
0.575574923252065 0.129852813140005 1.33528156293662
1.85009574149137 -1.09171588003389 0.944479888414591
0.817189598014741 0.881315862469166 -0.510058907264955
-0.685255469929899 -0.199947511408400 0.300183299348969
-0.935239728337204 -1.32471895113324 0.800294494274454
0.595386303090330 -0.815686151480633 0.897670705605596
-0.511129434813081 1.36793887263948 1.48130631603790
-9.850717047040257E-002 0.157929644579614 -0.288101308683555
-1.49156450899080 0.280036248925278 -1.27010503128658
-0.213736249177120 -3.111323852818804E-002 -0.196720413873354
7.442408416594040E-002 1.56056137324789 -0.204349712857904
1.902107850576836E-002 0.422719617803983 -0.572341120245996
-0.572104886323592 0.186519138063585 5.396998994273029E-002
0.653472565627967 0.885729255059294 0.123553564674812
9.221129205739771E-002 -0.585549332066845 0.924976199339959
-1.48350883426867 0.209824857892750 0.288908368865422
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.936148967906234 13.3602560678351 4.03118454553927
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.2084015249967 -24.5295133355874 6.75619775637754
**************************************************
Configuration num. 566
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.143723254998336
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94548005241600 0.369475287626666 6.383314135878118E-002
0.824225783988264 8.94524519562235 0.158173969518984
6.334592928997931E-002 6.865685896895796E-002 10.7188720821081
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78062606430173 4.11548663332274 10.7079762943384
1.47585778402831 1.79862646511298 1.36166188759712
3.58397168345850 3.86123388582482 2.61446988967994
1.58330896582848 1.77516321992566 4.01471485619444
3.92792936704712 4.11456876826264 5.34218041341700
1.58420753468060 1.90576198166662 6.71050343119288
3.83706705727889 3.83978390959133 8.07174201436411
1.61842839947446 1.87670379926041 9.32824738579731
4.50326673476861 8.55734726644371 10.7635694372225
1.85862130092894 6.23889362087958 1.38095967967803
4.19287527505363 8.23395726998480 2.74694630388687
1.86563091544773 6.14183454170849 4.07222981618128
4.57523330218763 8.87076394945232 5.47389912560247
1.86500971617432 6.15630401116282 6.58976949916516
4.04725430365279 8.19714137612428 8.09918445217263
2.07200904907701 6.30955033128185 9.43168693331508
8.79687947731848 4.61946255028508 10.7455029308195
5.83402282597284 2.20642049618558 1.54358752952113
8.09284200162350 4.13081945859224 2.69664025838623
5.85361047448801 1.87499066345464 4.03397660487483
8.65220337059664 4.54662929385199 5.37320399027275
6.02345372213379 1.94727457781734 6.61171746180589
8.03811956503170 4.01571648279047 8.05764137909500
5.91740285589358 1.95862701287177 9.43969545073518
9.29172693798315 9.07840979034787 10.8097398952723
5.91869140170028 6.00512515840726 1.02562774370665
9.09578112828688 8.93635501833508 2.96436744407243
6.73653821920735 6.79377637324570 3.79410788135804
9.25305086575259 9.03791680450873 5.57226939777730
6.06965505587911 6.11755591258749 6.28076199203829
8.87963919874941 8.78923577160320 8.21052543741405
6.72583493319362 6.62497532267718 9.09870147315794
0.701447794545436 0.990855238857081 5.40812062948004
2.90476861111512 4.75130380146967 1.28446092414838
4.44855248916253 2.92679283170205 1.36799402600298
2.42432714490443 2.58769326956268 10.7575621703242
0.769797990115732 0.976135054703901 2.68874293838940
2.89711463372707 4.69396835049167 4.00198113374487
4.47640648316289 2.95069980042054 4.01308836222330
2.30295807859685 2.59982518550380 2.59720197200725
0.680300925232116 0.979864290098266 10.6386109775986
3.00581886954163 4.79862229878652 6.66613357330495
4.63440030765930 3.02668784981558 6.66726945291508
2.39098245894613 2.54841698249675 5.37540976881098
0.715767935513803 1.39110013154230 7.97514985249128
2.89176333855181 4.78889695225962 9.44312120378550
4.44566149676064 3.05612256924873 9.42389784114577
2.44318504598125 2.83463452029739 8.07368921852500
0.942803331304701 5.37224755428611 5.21439285848006
2.81833874191614 0.369582388652221 1.25979832912090
5.03666358523963 7.58641561362854 1.36369182437585
2.92109706456263 6.93684203469397 10.7195053810360
0.959878244834933 5.60785448952354 2.63872325120900
2.78948236615173 0.416049925552788 3.98357300709004
5.17917336986946 7.81316602471250 4.04598337137322
2.88898588462240 7.01838841349984 2.75562328901599
0.933342254009659 5.44478496070536 10.7435862909963
2.82181611635821 0.594584136841757 6.78357029442323
4.83231224399211 7.65204558478039 6.60186260243587
2.80263747361016 6.82085764381567 5.29148789054960
0.978258111521731 5.45419097724871 8.06588976692214
2.74527207005469 0.433122965407321 9.37610644471862
5.03369526900667 7.57573395214366 9.33977287656781
2.77497163026343 7.09031384529667 7.99071789759146
5.15882449908286 0.878823516275446 5.33442979424265
7.50334233080364 4.81844928427238 1.15615452771387
9.16556308411134 3.46089672107801 1.36890087710700
6.56898829360013 2.47271673548559 9.725705799064976E-002
5.23399883489819 1.06605554084541 2.69937856338433
7.67594187306438 5.18549963181615 4.00109130146727
9.18253697263773 3.50263645575622 4.10964172392663
6.82001552355575 2.94557055209782 2.62880697893919
5.05900114839446 0.775116043457169 10.4325896710695
7.45615975292720 5.01873281520123 6.52060367594828
9.21356498727650 3.70316587867663 6.75234608195427
6.63389520333486 2.77066789825992 5.24481582754609
5.35316244265670 0.949818032818480 7.90497505261898
7.72254846942661 5.18307060655031 9.21449999278181
9.15173192537211 3.50685571332072 9.47673454068656
6.77165615914318 2.90618443095117 8.10859817706960
5.20028583800188 5.14713600414324 5.26379032900394
7.73785763119534 8.66013563589527 0.682084249654173
0.858243242428696 7.78844259748696 1.44564851295097
6.87566943951181 6.81343687542183 10.6585583131016
6.03934803494688 5.96631536629751 2.57571274570624
7.43256146071409 0.818620263142471 4.16334147786365
1.00327737590810 7.84550885283572 4.11797584585443
7.81931298430912 7.74596995770649 2.95375530716941
4.96914473449416 5.25236366253336 10.8112379176420
7.46361912560972 0.713505293316182 6.65797052341582
9.50246673684121 7.78262606122747 6.59124416892878
6.93818571434103 7.15421586030976 5.38940036385024
5.91071579928124 5.99172424122656 7.87946862291080
7.48508406711174 0.868163497548982 9.35234557675458
9.60140267164956 7.85534997817007 9.67583320347006
7.55921235334159 7.88815098477461 8.28301567800868
6.82286101001007 9.20150855379108 10.8816173987604
1.51337668400844 4.61302072750937 8.14602749087540
7.59282590345548 1.00191946386186 1.84481288356543
1.28818946452492 8.65196042556290 8.10199731561802
4.74728060268334 4.74684806778801 2.71062815366176
4.62942557335175 4.94996630379091 8.18547029282618
7.66092130954270 8.21330922680701 1.64588575421977
6.80872091720527 8.89446704557281 8.03561240791963
==================================================
Total energy (eV)
--------------------------------------------------
-740.711309997907
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.334408406108907 -1.84556731717630 0.532362919695388
0.156668282110969 -0.798172343251430 -1.56423806298155
1.64097245583343 0.147145472409438 2.17132712406500
-0.611561999916197 0.109919269126227 0.531007686176242
-0.201834319483518 -1.88775497380540 -1.26665015936140
8.425060531067889E-002 -1.759945119066492E-002 -0.452551884097684
-1.04704467410244 4.562818624457032E-002 -2.01633196400612
-0.838770043509883 -6.992348211171515E-002 0.600794407666607
-0.479319386113820 2.03739224531712 -0.535668384159600
0.462125178959772 0.882844643776358 0.378469979484694
-2.64761475775237 -5.801656862506949E-002 -6.408223884625512E-002
1.70654664333813 1.59521694786127 -3.52614132665507
0.501365377167925 -7.963528221890320E-002 -0.442051107806983
0.511593309822966 1.54972129545658 -0.767654939637537
-0.470096269172187 1.73984260419465 -1.24978140878194
-2.63872667523957 0.350828069841126 0.165302362251960
-1.01454926480613 -1.22260527316416 -0.152807505576713
1.36734633216639 -1.97239699570628 -0.489867054043762
0.550079884636681 -1.07633304637278 -0.677570318573213
1.09198609255917 0.191853521375156 1.32101609195438
-0.579393416395728 0.540602300925043 -1.08595909710002
-1.606056490356906E-002 -0.153497476742600 -0.638230705166116
0.771623406844548 -0.273346992857074 -1.03213633010958
0.209109482495757 -1.52144222374007 -1.14930854091163
-0.698703733936171 -0.984513249156610 -0.277751704022414
0.143511334532185 -0.549790801937468 -0.434704376722186
-1.29207076560377 1.45254756952187 -0.889477608321511
0.869705774903502 1.05123066938774 -0.993000505606849
0.198092473839360 1.94898915557402 -1.83760226188753
-0.606204193071375 -0.883070728282328 0.560297445610618
1.95265199094467 0.584766165724220 0.484467880660975
0.222532992972147 0.873507079928023 -1.13171375890606
-2.679317770011489E-002 -0.295778734174893 -0.231494176897055
-1.54193014927225 -0.247240919914412 0.900607686362853
-2.88053010097301 2.10082105797595 -1.97156343355313
-1.02619903696288 0.169625681189885 -1.02411720757358
-0.896797597616715 -0.322487985202388 0.150112155788490
0.172329950622147 -0.352962226849638 0.544216635242889
-0.691577096013244 0.904458841636188 0.745479957412918
1.25592053606934 0.791943403512993 1.68639686491248
0.422953490690493 0.681988179289581 0.898572241167050
-0.436576731317631 -0.490106193715495 -0.176317527596324
-1.04183934362870 0.837373912562155 0.642049036637003
-0.159691593115208 0.691993472470989 -0.743284831068222
0.790233459013011 0.982912267883144 1.41503893315040
-0.361797157344062 0.522988715414138 -0.443863631807443
2.44899543960231 -1.53822740885671 1.29740025748890
-3.213455632921946E-002 -0.603635381430203 -0.458767346699088
-2.21933798881712 -1.06496359575947 2.48001839487248
-0.258100678578246 -0.366124489975331 0.843302396260991
0.191862257294273 -0.202998368925472 -1.16446930785383
-0.799436576969066 0.945891832521042 0.988079946841416
0.409698338610521 -0.233373992780295 1.12571482502697
-0.308220954543503 0.418588239429057 0.181901147315263
0.543421361355226 -0.649233562077071 -0.971758416812987
0.985282027798522 8.097549148410535E-002 -0.842195535782077
0.988358387057490 1.12571254143752 0.426575254669514
0.707274469047035 -1.45438974587682 -0.502712907779453
0.631957602076999 -0.251949754135469 0.663461404024700
-0.921499021177116 -0.221574511611305 1.72127648559717
2.24408373006192 0.538764005095140 -0.821759998906647
5.933425567093688E-002 -1.16372455494151 -1.59968067153111
-0.299223890991503 1.18859619127215 5.893310550043965E-002
-0.219134234967690 -0.922350507255752 1.05941007430468
-0.561226106595250 1.728954217871135E-002 0.343152057422503
-0.734420506230477 1.18416797858803 0.358430069014973
0.655285743786918 -0.366457221527513 0.737291161355660
-1.620622098827628E-002 0.717848958316917 0.630609476197392
1.53579397097098 0.386901221258680 -1.85505684602760
0.329585659633568 3.687963896578515E-002 -0.217820107121060
-0.583126178405725 -0.368801878161055 -1.06375998431877
0.463686177751694 0.711336341738579 1.87370807483073
-1.55901986219611 -0.370434551394678 5.518071615236731E-002
1.09242457101269 -0.726365741246911 0.401855532229390
9.317768302525831E-002 -0.863574395328751 0.461865657016559
0.134764996795150 -0.299182558007617 1.64363007869633
0.819307256035931 0.721986526453935 0.549202474833443
-3.835311973898937E-002 0.470285936087748 0.664507514742623
-0.163466010250068 0.818879170311169 3.940535402672792E-002
-7.024985707604808E-003 0.134713171986226 -0.600323136454013
0.550383992688341 1.75810356270660 0.915804425557472
-1.04461502079668 -0.138394392934952 0.809889195895564
1.55734668980357 -0.328904991701319 -0.380269948636309
0.660161855415269 0.617269224803812 -0.117963861617744
0.487225973098518 0.322984053931277 2.38115036111544
0.514609008375754 -0.720718900156122 -7.729749828951879E-002
-3.281527573898625E-002 -1.17063399197569 1.02654731881476
-1.11783109427673 -0.631502350064478 9.698983744373992E-002
1.36479812558416 -0.536400872892779 -0.191897348076522
-1.33093924833175 1.87149027579851 0.301104636349271
1.01694394494500 -1.99082421348704 0.408991483665726
0.990940560388773 -0.304994455661322 -2.452751107053436E-002
0.271486136029731 0.449695773093396 -0.331846206672277
0.315768665052783 0.904591873445529 -1.06448564549069
1.25510874204880 -0.803980377146418 0.643161763640795
-3.58838856052357 -3.05914606647723 0.315360049140010
0.625072732163231 -1.15158182723475 1.07833493372703
-0.798788078817530 -0.244288724135103 -7.702147295470652E-002
0.787994155075002 -0.170686359386594 0.898322064568651
0.553045148387813 -0.293835726859548 -0.721144239907864
-0.882958358654934 -0.588594034786597 -0.312298146178440
0.682763412450729 0.259495791962237 -4.773524821249921E-002
-0.516267378913616 -9.689503152035084E-002 -1.04444062226042
-1.12394660950339 0.504401882409553 0.560933783671265
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.52611758825596 -1.64337496310572 -2.04103886023285
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-20.6620951763888 -25.6579253073601 3.17080383822035
**************************************************
Configuration num. 567
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.143723254998336
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95824545252108 0.392490749288613 8.567791112963229E-002
0.823793754652311 8.94382936224219 0.101464182716743
6.326612935758477E-002 6.857036860145410E-002 10.7053690002669
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72935413679626 4.07518541389606 10.7038502746127
1.46741034351024 1.77344810491087 1.28773716107385
3.59225978785491 3.78944499304683 2.73729377662840
1.51881642114728 1.76723273174545 3.96182123157664
3.92011435804243 4.06555661046630 5.30045959851488
1.62773438343926 1.93463523344409 6.70600420047271
3.78125547761166 3.79181744471286 8.00532092380149
1.53484863539005 1.86417873726606 9.29490316897296
4.32245360778705 8.62288716447190 10.5890166170878
1.85899251134357 6.17447255789116 1.37108671171896
3.96654055888759 8.21618234585828 2.64536387249051
1.89959623508067 6.22516637824895 3.95849233980002
4.61407845745768 8.80069404755120 5.28759557762676
1.85363345107582 6.16837485422970 6.49829414347846
3.96146061435146 8.22887261567662 7.97265854204073
1.96662990372032 6.23534568070534 9.43874471633054
8.78014382978238 4.55982734725362 10.7095870370482
5.81073946486091 2.27063225192348 1.54138390748976
8.08493453196879 3.98682668531720 2.66563654362555
6.04759107366358 1.84112012797285 4.10941208769846
8.65623408463606 4.48601892084784 5.32364132333863
6.02335061681718 1.99246640141354 6.69271611457408
8.07184711241322 4.04475959302281 7.91000620505686
5.93766361476212 1.87167352568577 9.39313447156415
9.20909878153500 9.14800532532739 10.7974205436473
5.91344425113175 5.97532715716741 1.10980624260525
9.04183241595605 8.97857956642373 2.88293799660533
6.77862851288214 6.84801201036923 3.71746420548694
9.28288867722924 9.14660081235041 5.56277471482788
6.01831392819726 6.11377205968810 6.31429865260779
8.93739696692257 8.73490393284632 8.19257965043737
6.71036497550002 6.66516446223406 9.13012866558358
0.795971636562663 0.910014359984536 5.32395620400952
2.83170969531139 4.70043183848554 1.36896959390504
4.28455572084869 2.85026218828518 1.26397030884029
2.33950076203834 2.56651347883925 10.6205943420254
0.695640126662363 1.01670198827163 2.67876046396470
2.91819650735426 4.62507765486302 4.04196320443875
4.46173123955008 2.91340723380696 3.97013643165840
2.24382663154488 2.53344761520743 2.59911957527707
0.616895251746728 0.993173649859706 10.6672708613971
2.94107859884855 4.81239988576171 6.60750350986591
4.57219753293082 3.07569409368027 6.62799426645525
2.34499071491271 2.52447887459725 5.22736730710778
0.760811326787230 1.30160937602262 8.01620291217621
2.88192312920274 4.73517798773047 9.46053457791079
4.49123269159254 2.98213726008052 9.41357222353455
2.45813844771514 2.75199892869819 8.00506575289990
0.899179081996533 5.22001013016205 5.29252132596752
2.60848807798022 0.369052101443706 1.28422940926748
4.88402423624593 7.63349435141686 1.25407325708262
2.77831364169448 6.92819334646304 10.7443413223718
0.927036600652838 5.69389783783439 2.65238808429993
2.80434937557941 0.404487369521950 3.87022471987512
5.14538686083163 7.89232252080099 3.91812878374331
2.99718965866839 6.87862918248893 2.67363857368565
0.854075895190562 5.45689157386865 10.7166310168133
2.93178540316368 0.516031127832738 6.62744867109904
4.94059919650770 7.62474679359364 6.60253693061317
2.80404079902967 6.88667936080013 5.27186423606025
1.10745376580678 5.53850540664976 8.04837766172573
2.74821556015863 0.501865428299656 9.15283284121181
5.00121521509863 7.67198920738053 9.26119183700550
2.78235247797196 7.04561168702122 8.08440036473037
5.11336154607065 0.921847077808105 5.39321754769169
7.53098794292873 4.94292646833803 1.27803117592013
9.07841638905409 3.45991669985658 1.36867219894254
6.49013098552503 2.51760034087540 0.154632409420954
5.46337458603404 1.05520839836528 2.68500612635977
7.70076839411493 5.07377148463999 3.97629646267344
9.03518362183371 3.34468264383783 4.06447214098861
6.70292402520600 2.96514119666244 2.80285772246682
4.87797593830426 0.708488478347332 10.4580103282706
7.59937701731348 5.03593075450491 6.57521644484988
0.406063522134997 3.11699530392642 6.61641161658039
6.62076602251582 2.91674272008716 5.30644238997888
5.29873146109840 1.09922802171457 7.97126299850160
7.81708150002629 5.22581073331820 9.16571715134168
9.16503393411453 3.51244115572532 9.46539864138094
6.85590416389185 2.97089437208623 7.95929568621968
5.17337268527717 5.15378216895964 5.27458509028499
7.62001717593710 8.74741941180226 0.729892555195034
0.877685023516669 7.76651886126976 1.45896672124772
6.93674906525659 6.84853559091615 10.7136924753658
5.95506003597144 5.92977054174519 2.72474623052254
7.45630769590988 0.774399181994822 4.27212887291973
0.954141063757293 7.80674540376766 4.01832004540411
7.74103056195562 7.77490046051035 2.91164758765475
5.03790092698480 5.13888138307673 10.7789105714873
7.49858181393394 0.873357678419179 6.76225406167555
9.47872297730348 7.73369074996992 6.44052746463150
7.00303868406315 7.12919595412475 5.35413533482164
5.94619512771079 5.93086170493549 7.94564179705115
7.48688805976721 0.931696623151605 9.33174794953233
9.60702033586910 7.91610575877147 9.67623777854237
7.46176577099026 7.95676668903175 8.31283092976392
6.40167767241647 9.06699795377063 0.372234910741382
1.54402538049107 4.66322136959111 7.94234665463868
7.55979811715751 1.13433952150599 2.12914083179769
1.38900169802165 8.38141760923093 7.75742283515042
4.72306866062576 4.72470035549182 2.51688222319742
4.57911397029578 5.00307336315607 8.16659136776063
7.58482209955062 8.28370602121562 1.64856698396424
6.65421544831023 9.03198573290452 8.06864715599287
==================================================
Total energy (eV)
--------------------------------------------------
-741.037172738226
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.84502630533544 -1.57323204381602 1.50798695997026
-0.333646837665301 -1.01880888018128 0.602789175215047
1.42596463887747 -0.153533131541786 -1.66111153286401
-0.214032301383488 -0.653313994764750 0.301037268531534
0.223180944243490 -1.21094637148548 -0.123871564740149
0.395545697326166 -2.09502640482079 -1.83559618007791
1.54053213424549 2.30836849210463 0.356257915862803
0.142508228047116 0.447134978403077 0.911067470308932
1.14998152598704 -0.259624624292094 1.25700046507237
-0.370718576597354 0.542397094897252 6.973145852705310E-003
1.64211627988812 0.638521100411702 0.331299381857547
-0.251212023593991 8.960847709054909E-002 5.524061666499356E-002
0.798499546224748 -3.955403552168713E-002 0.799909187812445
7.159132611360487E-002 0.788426648383011 -0.401650424390187
1.17524258936877 1.968659601270862E-002 -0.771367293411624
-0.616649372346602 0.491341278225808 0.453489154038375
-1.99130965849106 1.84547163579648 0.374554658127322
-2.11653340990813 -1.63727972835662 2.52879132180819
-0.835994971356807 1.36824208937397 1.55009180433176
-1.69417422816977 0.621685647585690 -0.119111404236293
-0.592109724305097 0.124330257149346 -1.31464956227569
0.413483799274471 1.32337843969787 -2.81655768586386
1.11627909678887 0.881777551680995 1.08589742531445
-0.684266158089415 0.817278305537693 2.07775139301264
-1.01053651893469 -2.28420566846111 0.896171396380166
5.727093289090802E-002 -0.103721260639037 -1.46194205787838
1.07575017838958 -0.799461952909766 1.09561882336517
-0.545343043074117 -0.335172883135781 3.06006501846879
0.897707872253123 -0.678381380706334 -0.598255313769191
0.381262960620029 0.927063969657316 -0.268732783260461
0.416054063342577 0.784683506678197 -0.293830759308758
0.303088319983501 0.551596982379395 3.975327229454779E-002
-1.09558565773570 -0.591294587655782 1.33945211774770
-1.04020761333333 -0.417167220094538 -0.904839708485934
-1.167879200382535E-002 0.623416263009847 0.308191864052587
-0.603160588430540 0.130297333331277 0.916290951174046
-1.34963117242833 -1.49572565363684 -0.736575830714316
-1.11668011623821 1.83767556689264 -0.323459957494403
0.144231696474589 0.518052474940973 1.45495635875962
1.84173728729739 2.30953262919211 0.571454931428912
0.213122203465631 0.266298507328318 -6.852901375116725E-002
0.255555784224191 -1.16444175237850 -4.712968088262640E-002
-0.278698018319069 -0.435069817618822 0.612946418343813
0.490301447394181 0.846753687554996 1.62213623078531
-0.353841782256729 -0.550304445844745 -1.52686956157648
-1.19243102570719 0.812430159600077 -0.601064408632678
1.17231278462346 -0.214178932963504 -0.385522093216473
-0.103681083055329 6.363347761694808E-002 -0.117972115452246
0.940920512226525 1.66962698487207 -0.543552711661261
0.273308247910147 -0.350862280680303 -1.18265104996326
0.555816284871208 -0.869772771834597 -0.289439753941936
0.358284467275138 0.652287552577193 -0.402965813847441
0.726106978089871 -1.20073393558683 1.11774707856496
-1.78646917352474 1.05649487516031 0.456901451405161
1.50191510889544 -1.80618385858430 -0.509761484932072
-1.07632841925512 -3.420819640147072E-002 0.365640237007499
0.973085710074208 0.132744418553723 0.274001983355002
-1.61715946172687 0.114776530369822 0.648482333415282
3.925944600377557E-002 -0.422378082520163 -0.679057392660335
-1.19077114573406 -0.830571699059070 0.370313036813984
-0.543339573350172 -0.570135502082301 -1.13758965927039
-0.859277052765451 -1.11106775478846 1.13952316061764
-0.595714176554455 0.215869554752866 -9.912443030241701E-002
0.408965661727348 4.697811821151739E-002 -0.774968822993031
1.20760310743812 0.390170408736860 -0.474034474706682
-0.539154013229501 -0.460745119861665 -0.713437085107196
1.89547440044988 -1.42489694242809 -8.507711911587874E-002
1.40072205824747 -0.104142103092716 -2.33426140246952
-0.191711703567595 0.758418774227742 -1.09297466250863
0.292508241108197 1.27686449762873 -0.178213404003176
1.08221637695480 -0.224843180038199 -0.249842706640669
1.56677406153214 1.30019018242061 -1.09182891925766
0.537876345519364 1.03498891166488 -0.198001569451416
0.755394972891292 -0.946511332808554 -0.432983782524344
-3.39230586372738 2.54903692597400 0.288435201328468
-5.506438864376170E-002 -2.45969127308667 1.44833611876324
1.05018733834127 -0.938325764437721 0.157188505833307
-7.356201708543858E-002 -0.123437469166497 0.835099327772818
0.117654058327411 -0.154646446162735 -0.806321758826368
-1.64216538379469 -1.10403764444992 1.06817411032898
0.582152375482820 1.37385518856319 1.23658991011375
1.17897588571088 1.14674211100981 -0.131359371195216
-0.351300459175155 1.30259998236475 -1.58183570445784
-1.19743433268419 -0.701161266311149 -0.272280998619213
-0.590792632175041 0.652242057604281 -1.39245026800237
-0.753271301753769 0.675127943055321 -0.448791837226575
0.352577093931950 -0.526002689691369 0.703997336593022
1.13894624138258 0.956711946691421 -0.893595686401989
1.06184842038613 0.652176969316736 0.940915187393579
-8.395375425001374E-002 -0.567516526951427 -0.551738420704611
-0.325844834168843 -0.361626270613591 0.502321106415512
-0.821929947871969 -1.36266136948072 -0.125525023933874
0.145629779991722 7.491186413076040E-002 -1.70948293123907
0.225600971503175 0.534655899706513 9.133291898248193E-002
0.119031712607209 0.381771863385768 -0.132504084980277
-1.15416260273511 -1.27480206340348 -0.275936431426166
0.867760045939648 -0.178987346360947 -0.137557204335837
-0.421294050020874 -0.586356465360771 0.352997733003808
0.454589954608778 -9.936087000727686E-002 -0.945304708617485
-0.872724854464343 0.709423875641043 0.491781298565658
-1.01900302236655 -1.14897875180307 0.294245959845977
-0.590430584654416 -1.44517223625400 -0.238514482453922
-0.526548909824366 -0.384105268074642 -0.657892360167050
-0.315794117367706 -0.157794697170396 0.282072556357055
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
7.56500514252817 3.40710256744688 -14.3684387230786
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.86327622477844 -2.37686425187938 10.2827049416246
**************************************************
Configuration num. 568
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.143723254998336
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98256287329834 0.377435499130886 0.114824891807838
0.821187105043919 8.91645746178632 8.508420054899865E-002
6.342697636660700E-002 6.874470104140916E-002 10.7325861953389
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82264723428495 4.08266973838096 10.7543470299900
1.48912223690398 1.69150935161425 1.30252641707747
3.65054976495134 3.77253135065799 2.70836851308589
1.60105008754524 1.73543654286819 3.98875048315366
3.90781243315317 4.06258490659601 5.38273581403011
1.46387556525000 1.92055697381558 6.63401133525515
3.83313659727376 3.70860707738900 8.04918473591416
1.54822778019459 1.91465521646596 9.26907459905904
4.53021880483604 8.60276333691744 10.5475342156979
1.81287117540389 6.11812511672853 1.32418083308687
4.03785774543223 8.13354942902703 2.59819944302820
1.93525491223896 6.15555619989341 4.01508612302174
4.65474076940106 8.84171785526617 5.37011404407785
1.89566810719558 6.12540400223350 6.54212600625618
3.94570087654192 8.15855780999987 7.88934844130860
1.91697314410581 6.19234588128356 9.44889344255855
8.63624934678099 4.57111494593790 10.7364823547230
5.89679591921872 2.21754188403520 1.51108586483016
8.18462776668670 4.07804954649539 2.77405726320217
6.02722197966086 1.86223814559399 4.10001650639831
8.68876422505063 4.55575657247334 5.34756526893216
6.09887129954100 2.00468271074593 6.73818079540983
8.08429337919387 4.02884824298609 8.03233646230659
5.94441488739181 1.86291645486753 9.54687276921070
9.28814675220946 8.86785609827571 10.7587663986668
5.97509881879071 6.08910239920639 1.03561997025541
9.02580292518861 8.88128560050778 2.91865312782939
6.70564265479616 6.82316368209381 3.73860700061910
9.23120718117454 8.97361475866289 5.50295674455593
6.13527709934388 6.17670515136271 6.30400732583450
8.89343377296822 8.68716653905380 8.17241042497145
6.67039141016595 6.71373560925241 9.03251906224893
0.575557626182895 1.01219040298207 5.37442425477489
2.79403463643888 4.66735148354944 1.28511229458444
4.36783201204577 2.91434556192721 1.22010150906510
2.31958701081452 2.55000301696233 10.6590026185891
0.790064971164488 0.934068785286151 2.70514723961603
2.96988330594732 4.71543738857441 4.08437985310659
4.61370846423931 3.09480379280718 4.07680242204700
2.35189713976932 2.60808203698692 2.64990770061598
0.468312854606421 0.846427251726157 2.111203551371554E-002
2.89056795402150 4.65723856603481 6.69241618209815
4.62974605528394 3.01155367617481 6.57169300618846
2.48615476759820 2.47574589621266 5.34789164428149
0.696521400242217 1.39545119882897 7.95711141498556
2.83584485091194 4.69377067651731 9.42983573835504
4.54489406356301 2.92186753155611 9.40493401637697
2.52265644389059 2.66436545986966 7.99884456514661
0.951754312075284 5.37282451463584 5.28796945368227
2.77544640580428 0.326219945039817 1.30941237121660
4.98796414372685 7.51401104032934 1.16596251100016
2.66861319113144 6.94346142533817 10.7026106907388
1.01317160029734 5.48852439819547 2.72761681486545
2.74904444679406 0.351087173787540 4.01944393041310
5.26501576494637 7.84588947787377 3.85206189431495
2.97138511928200 6.94569903221782 2.59003594652460
0.820267593361667 5.37187725481054 6.278208083024125E-002
2.68982602414005 0.412306370870900 6.62526891533405
5.07618612309093 7.67954847511747 6.50113736841076
2.75625493199674 6.87097276686855 5.32083724024252
0.980034985031972 5.52676937592812 7.96953946118600
2.64500749095022 0.342245377837045 9.16510451246442
5.08971565385018 7.74600207345004 9.16343361237817
2.78616941937763 7.01603323611827 8.01561993854859
5.16873223104936 0.867855951721033 5.35035822102402
7.54274824232330 4.92165619363763 1.34278665406160
9.20442850237692 3.44613526594187 1.27957336468666
6.69389355291564 2.51069221285899 0.153710066447810
5.43623474729041 1.14207074863769 2.63234340895964
7.74540150661226 5.12945900263783 4.00573766295244
9.16405579567226 3.42801964377815 4.04902007259337
6.91410155840053 2.89094383934454 2.77336746195848
5.00587128249925 0.764772909236479 10.4957137929312
7.56426204946147 4.93808315827209 6.54453139765738
9.30777864804683 3.62570145618745 6.73906827803094
6.75526191327335 2.80419679136159 5.36255324053949
5.30140171557457 1.09456100224623 7.97490052599229
7.75062279384366 5.18945770608012 9.10854819876582
9.20963789366607 3.60042753737749 9.42912857413715
6.88425651573032 2.86865664078049 8.01634302873372
5.16201576044656 5.22982656131649 5.44019240617928
7.65625227045897 8.62155865176485 0.696598352667155
0.760349820699853 7.66177158943079 1.39032855543836
6.86826410170655 6.87212029517942 10.5985190700412
5.83172391482756 6.02592250129831 2.65300797013321
7.41739499231594 0.795524589241586 4.18484137376102
0.852699413677617 7.70903928026381 4.04994987791875
7.73295851292499 7.71220048648650 2.84223380494929
5.11564885380678 5.08958517595732 10.8150219850497
7.35730624226207 0.615057588924243 6.67397025142452
9.63309428351079 7.73632111905414 6.58271353611121
7.07918389492270 7.08963947151540 5.36919339574829
5.87826248404140 5.95923680041975 7.87077595290784
7.58927918820621 0.895195545123482 9.33948613371874
9.49780079688365 7.75741085576226 9.60613856831911
7.48898033628814 7.82784445152981 8.11275033316592
6.96321630766062 8.98414848460266 0.178443232131453
1.32869966074538 4.60234970103597 7.99691419582107
7.75219770236331 1.04657597663719 1.91451874727514
1.30541720261447 8.54856107893249 7.87285254548874
4.77730144458592 4.61510674260196 2.63914307403031
4.68535348240728 4.90432305686261 8.24717001462657
7.57078018063357 7.96983255157459 1.59631986801497
6.62471009550284 8.91185398749462 7.98578373115900
==================================================
Total energy (eV)
--------------------------------------------------
-741.287358192971
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.618932722179931 -0.736071246168901 -0.950463849064898
-0.520008423931162 0.266978077497410 -0.607200874775614
-3.564243045525162E-004 0.747192601448574 0.315170627953322
-0.392898415204682 1.718429228200741E-002 0.757487216904952
1.41948772939798 -0.146722919264405 -0.456099594586094
1.72194727215029 -0.786705806664891 -0.295610039972418
0.751463103857308 2.47613177868779 -0.858634814917134
6.888249197412816E-002 -0.915746951023056 0.325922049137049
-0.734941286383058 1.43233915114880 0.621507568144519
-0.282108361400944 4.796188696974252E-002 1.17742238063928
2.13095614826922 1.27847471596829 1.27424052947281
0.106508776021553 -0.240710155179039 -0.621154420576314
-0.723641646258401 -0.214020404541451 -1.24628248226202
0.295115430135324 1.02712100098422 0.645491013333972
0.687294000776312 1.50477371635100 0.109389535157280
-0.498497976376515 -0.536408933889976 -1.05796487939245
2.06481139106148 0.494940968643250 1.00107227549153
-0.757430322561776 0.840055150288124 1.69909717051559
0.354589207880198 -1.27331013798094 -1.91201339418207
-0.392443963361523 1.49836239211464 0.703955563189325
0.408562866796994 -0.111789251084220 -0.367915764797123
-5.268901316191898E-003 0.143286912775534 -2.61992835258137
0.687364193748147 -1.37511041413186 -2.73713995526991
-0.184125834455337 -0.198121558697631 -2.03274864788968
-0.583067397987115 2.69233211440307 2.08269205186083
-1.88193029659494 -2.92954227572179 9.413280733941834E-002
-5.993806015321956E-004 1.09026078484725 -1.20222785162545
0.124884289531159 0.162726556772170 1.53207738961790
0.159477711390155 1.25294061221477 1.23568914178707
-1.03261282837802 -1.46984127812564 0.371070695083531
1.65381925175835 1.13452079145043 -1.41790764707040
-0.422209618372369 -0.628480347203866 -0.998319373610692
0.663818266067181 -0.257719764757543 -0.530201279462439
0.822922980348096 -0.283775382658892 0.370215027887996
0.852559054873919 -0.778289070305118 0.678022190394417
-0.155401212907732 -1.11175243830524 0.143059311468566
-0.612274472823026 -0.133139333052039 -0.471621417580023
-2.129741985902788E-002 -0.125548633802326 -0.735936031216039
-0.364708673961577 -1.55091330156771 -9.581844714029343E-002
8.480767549969823E-002 -0.709392920658211 0.203825476639715
1.18745822267333 0.146384786626355 -0.769758902430047
0.460761325029853 0.575132381092574 -0.695233098985884
-0.336849654855889 0.185449297905251 2.30582598729346
-2.03508877817523 9.281595385708398E-002 -0.856213567902762
-0.586763069075961 0.100565129889677 0.966768111149355
0.335677706443236 0.337433468404853 0.570920913908989
0.838426486944747 0.387501656733484 1.36502137770683
-0.705038107623493 -0.439973939538543 0.191252468507908
-1.64405135944075 -1.62822595315943 -0.710910696935355
-0.285444775757172 0.758893394007196 -1.40263772203082
-0.848830297036869 1.01133486510757 -0.867532145962555
1.15561682702885 0.574082017872130 0.375484729577294
0.639545749404969 1.04551477896112 -0.580577589301517
1.742388364908434E-003 -0.107329483204276 -0.878031058496486
-1.03923517839335 0.759342573535771 0.539222576254930
-2.26726780618511 -1.66868667966697 1.15599899207862
-1.73464433668471 -1.02502585002555 -1.21142403193547
1.03122804048308 -0.634268731239952 -0.111507311261776
-1.40591703237638 -0.123100376393788 1.50221086493249
0.565517148379563 -0.256863971482650 -0.402457951949854
0.987696716691453 -0.800157370711225 0.599829389395468
1.938657369471036E-002 8.699158726802766E-002 1.79088269023550
0.166122523701279 -0.930665460133239 -5.590344831501975E-003
-0.571380264441132 -1.67669719436889 -5.914343475967195E-002
0.670659031263839 1.41015199606626 -0.543919098374467
-0.753542954906049 1.07759742107059 -1.51580855449677
-0.457543565274146 -0.183754653884754 2.10622820707404
-0.243324999028771 -5.595826547040236E-002 -1.34402638369441
-0.482700086477337 -0.509889745915032 0.260119196710070
-0.894844551974134 1.53594002609982 -0.360684876933723
0.983053674325959 5.124144904786469E-002 0.877759354805765
-0.198362175541955 1.15730993421204 -0.734799264433154
1.482637119575541E-002 0.701646579867792 -0.112271166131627
-0.146057310616061 0.854942467459569 0.697025711875979
-0.394960859116978 0.625472619389460 -0.166973776363717
-0.516715906738099 -1.55327352001845 0.603569562505073
1.60307099597625 -2.04433401783911 0.553670743918583
-0.922085892618853 1.93363792690254 3.36991171898828
-0.288699890016371 -0.265240706715740 0.162597083353559
-5.634574708351950E-002 0.498470520631119 1.10552079874136
-0.314108139945796 0.322414808084443 -0.342338557632182
4.47115789268944 -0.573307504663169 1.33592375084644
1.06527239408439 -0.633445504008946 -0.139029338626899
0.930392630102976 -0.894974437743281 -0.568585377667325
1.14604616672852 -0.970918575327874 -0.776498651972587
0.898878274692765 -1.25176278454232 0.119489273616042
0.557820297106615 -0.409336924099778 -0.302397154246221
5.765465283548177E-002 -0.355837155235987 -0.455145908727888
1.56337492497067 1.74743285437287 0.696866515101894
0.551315146267301 1.38215675126851 -0.134789403771535
-1.10729743960083 0.226191658911663 -0.355363367081647
0.764959787778735 0.216279836756215 -2.09982381080334
0.496709630776428 9.445878666962861E-002 0.161719341027132
-1.39696675027683 -0.441732560500619 0.535310882419461
0.967254625927182 -1.54765683597234 -0.197102510081579
-1.92149379724509 -1.10472418506763 1.16903721561491
-2.89427182269046 0.110195272705894 -0.831083263725280
-0.185077081184277 -0.182514210785097 2.788734309550665E-002
0.210185117172322 -0.418573094737746 0.414076138070604
-0.491933413594776 0.195475742874912 0.618239029761806
-0.209485713234400 0.333224316195664 -0.608142104166014
-0.934136423442493 -1.63840405601603 -0.467966610648810
-0.411925247365503 0.731372530521210 6.061902027559704E-002
-0.524788771847295 1.45053182809936 0.255153921819992
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-22.6493917943094 29.7061595788260 -16.8266192879430
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.72906339908217 -6.83561252128847 -19.7971539578823
**************************************************
Configuration num. 569
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.143723254998336
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00807433566944 0.361884121367933 0.113852674631497
0.820851195557973 8.91256938741015 8.921501591109370E-002
6.350478573635830E-002 6.882903395727698E-002 10.7457524507006
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.87850072473332 3.95696650257643 10.6695953353520
1.50402011197115 1.71300828240729 1.34025358379766
3.64345504895737 3.85490906181524 2.66142190912773
1.58848999483413 1.70752803418988 3.98123371857100
3.98830304934945 4.13043750134904 5.33087154200046
1.57880412955264 1.85493238247931 6.64424016311173
3.86724630304689 3.76450221004898 8.03758832792839
1.55190845209277 1.86343185540406 9.30094394031883
4.52793414257876 8.59828993455745 10.6516931473900
1.86355752091507 6.13543517902908 1.35845941683634
4.09715716151019 8.17810307428806 2.59061058356228
1.93079367156704 6.14509654727217 3.96216883096451
4.63453777996355 8.83437352318190 5.34300450036579
1.92560730598400 6.16269711218222 6.62269217345725
3.92088724424655 8.28885267303985 7.98692026608250
1.86848123937618 6.19493511465881 9.45624703358245
8.68601396712999 4.60954604616252 10.7933414171278
5.92633140385179 2.22111387297615 1.51425006287165
8.19987325667240 4.00800942655317 2.72512840372168
5.97448308983102 1.90911801778913 4.10875095720847
8.73653485063502 4.62702377493511 5.34803061232471
6.05049124689221 2.00437406230889 6.61121287726440
8.07284582894811 3.96229467842305 7.91320356301761
6.00976605236542 1.76926460140784 9.46349712034251
9.33569388574489 9.04151968746828 10.8740556844744
5.93842961668593 5.82439518206433 0.989639078000347
8.94298566517835 8.80734857456199 2.86835392851595
6.77164895496144 6.67720054139867 3.79059787686932
9.28664503407743 9.05201561796353 5.49913565466497
6.06893438402624 6.21930114282869 6.33286845315869
8.92161745226859 8.64751408329598 8.16184645545760
6.70652444425783 6.63536313070762 9.03121925981041
0.679152140954578 0.930823654873238 5.34485022777582
2.93900034951359 4.67697252069870 1.26655539705059
4.40915162732453 2.85081835087359 1.33667639681615
2.41878994356471 2.45437497875391 10.6575438805533
0.812559008736120 0.942804809626448 2.68135257821556
3.02098009814774 4.78198026523841 3.96810971225693
4.51658288200753 3.02858672295745 4.06574767753872
2.34588965147302 2.63141880500013 2.61642937115890
0.698180837500148 0.877996649294000 10.6394134841064
2.89205052164294 4.65022253981241 6.58732217260142
4.57824566161648 2.94609164053454 6.70120060876296
2.27852023026390 2.57562634057086 5.28396342524610
0.675108662917349 1.31918062438696 7.95128609335674
2.91287512395172 4.72113934243782 9.50928600143059
4.59901856651635 2.94499099941857 9.45655313883235
2.46562304549799 2.72179483708438 7.98471696060782
0.859450764384607 5.39425272784863 5.24000121774750
2.74051465135581 0.343939880121445 1.26019226867094
4.98984486554396 7.55240511989684 1.13458852876818
2.74873087836052 6.96574615244181 10.6980532868411
1.00545782119210 5.52233758915094 2.65391175110523
2.84171598730065 0.459151670605576 4.05856737821338
5.20384523059832 7.86271557306850 3.91782833596920
2.86539347315657 6.90860605106215 2.68003140337106
0.871865272756366 5.40757524204780 10.7381770786350
2.78329510630158 0.532214349786285 6.60823905448229
4.94235109629164 7.67589354033372 6.58636095720219
2.74999881337198 6.81458514229111 5.32177826177848
1.14147507996012 5.45322714037819 8.09108207259366
2.65315342458791 0.320282550125249 9.29509732556227
5.09135104275262 7.70160762405218 9.20113256372351
2.81628566633781 6.97676105283368 8.03733906487617
5.17498192180309 1.00276461899941 5.36071633287409
7.60227172583202 4.96489292542034 1.27030927069383
9.15756193337709 3.33083141926904 1.49689234850168
6.64188876380853 2.71998387694653 10.7936227504705
5.45354133434802 1.09936706333918 2.63170144912816
7.68076529867858 5.20375924387053 3.91423854578638
9.07610841950900 3.45969440265151 4.16354313642445
6.89733718206418 2.99670630418679 2.70819215394226
5.02729507149060 0.747422254120447 10.5757824175432
7.52796156371757 4.98399986544724 6.55678338798668
9.31977064921944 3.65562734914868 6.77178924487434
6.72500378969448 2.83417822239950 5.34572297105160
5.43835884409059 0.988879787678215 7.93993065166024
7.75590091164514 5.13989642263020 9.23169214954365
9.24483632794117 3.56489687937151 9.49678530062291
6.91261216553644 2.81753555178195 8.00338530811129
5.13869591911626 5.26663407020799 5.41187049971220
7.69142328604209 8.54822957022905 0.622023019550294
0.801147004536556 7.59024892212695 1.39624387468021
6.86615725259308 6.72558831912031 10.5936714936615
5.89338382467598 6.00796538740770 2.58721109219089
7.43270080374876 0.833779857909339 4.19133264621290
0.859048228386384 7.70123880845855 4.03693816103984
7.77998667852120 7.59649696331882 2.83385163738142
5.05295083578551 5.03372517614247 10.8292350581784
7.42854189358282 0.783133367938577 6.72290691139848
9.58053238297805 7.76453193610818 6.55164460774323
7.06326530875890 7.09600986635171 5.35343983310251
5.83340131004531 5.93062077501927 7.89793159189441
7.46213856398380 0.859482182424605 9.42066119610189
9.60409769058681 7.75010592907736 9.69008888640358
7.41456204294362 7.83357621945727 8.12141443734087
6.88997918333451 8.89707235150176 10.8407938751515
1.26441106476669 4.45488132864671 8.20258581378101
7.78538483449526 1.07553984344231 1.86014900568788
1.28252274838301 8.52775032086977 7.95878935370498
4.80058806590193 4.67651436028542 2.40173603631746
4.63704634891108 4.90122243820901 8.14571738309024
7.57905452720814 7.89871508544045 1.29281605903109
6.64683521965015 8.86636461047682 7.90453453979380
==================================================
Total energy (eV)
--------------------------------------------------
-741.722310473884
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.12801945320900 -1.01017710180511 1.84682514472942
0.869542514320914 0.821375836629956 -0.906346122833538
0.754824100953533 -0.303852855229683 -0.839955546429966
-0.106849563730849 1.13747002590944 0.580821158713464
-1.46018647930825 -1.19729165728536 -1.307654070105863E-002
-0.756646788565081 1.01223143253227 0.273606954724433
-2.05552189190529 -0.287203105218104 -7.299520534067184E-003
-0.647347398343147 0.274754685841734 -0.521608675926846
-0.598976570562298 0.359183354777738 -1.43674034763947
0.672717107122592 -6.149438674634179E-002 -1.41652553517236
0.108879291562946 -1.30042791818163 0.652639870378249
-0.771856122389289 0.682743985370371 0.995491124753169
1.56804722420279 -0.686374185595794 0.475349884603269
0.322124755586942 0.174562849074482 -1.21845182080339
1.17438512889221 -1.64439661027895 0.357542070368531
1.93177953757962 0.382112446005793 1.65135004381522
1.45826016162391 -0.872138255894774 -2.12116090293532
-0.736614158560098 0.466287666920188 -0.384933430417768
0.402524479290188 1.33172261062051 0.954777834792093
0.418378198687782 0.606312183228869 -0.902530310899639
-1.84604101753244 -1.27800553651038 5.494372195233305E-003
0.659089043403993 -0.719560736351102 1.55384914583255
0.280609060683923 1.00781611796515 1.33187261738504
-0.909913054597039 1.42025743548499 -0.289495911424320
-1.00855292901441 -3.25073793059404 -1.10139356437996
0.963000222251329 1.84688170712609 0.788340130991186
0.833179753955879 -0.919208041434981 1.17768830730479
0.331948530023654 1.32261342678461 -2.31141004538950
-0.625554504770099 -0.106071571474209 0.284115907430870
-7.129274138613448E-002 -0.538491206746817 0.634048627856056
-0.683452237883176 0.534139197462839 -0.494756368300271
-0.745384872430573 -0.262927053785563 -0.332615106582301
3.895643972744184E-002 0.210615651059795 -3.314341441797940E-002
-1.64673442921873 5.623094203442840E-002 0.101030965613192
-0.356540254537614 0.169145766276898 -1.23258656774406
-0.956009635708503 0.416505676142860 0.883434922218434
-0.946469189094811 -0.724703854135947 0.240374323501816
3.288284684325563E-002 -0.675110969183828 0.946726511729969
0.441378771167324 6.974676435673371E-002 8.958190974796477E-002
-0.236311007790345 -0.616899579917461 0.988831126899808
-0.142154522084852 1.37404228614605 0.958390549789173
0.716869292158521 0.582544002261096 6.361872394354474E-002
0.208457840413853 1.09977545298766 -0.760070045882223
0.249539200105722 7.990385697719317E-002 -0.223188156874117
1.43238161046305 1.45708955341196 0.579470053102444
8.836618757595005E-002 -0.434784923909483 -0.887754767019750
0.236003892175457 -0.400558003936965 -1.26008072344169
1.987311606487306E-002 -0.652175602105481 0.960411175888859
1.18788958165589 0.435809724030350 0.155068257320852
5.028345625439851E-002 7.593489502628377E-002 0.391071767571401
-0.459393436642216 -0.856274931858922 1.54441038050700
-0.325597867660213 -0.610850472579544 0.792445978339991
4.661362332196214E-002 -0.634393167155775 0.471285982010605
-1.73813174799749 0.410604254145839 -2.44702528115798
0.342148318568647 -0.762392513159019 -0.196050817924917
1.96981369179661 1.98152643923913 -0.485080507848481
3.044837911020623E-002 -0.560248551232271 0.790081395454273
0.255364764546674 -0.725784997549324 1.22965206273530
0.243772386891360 0.428122103132699 -0.571212353431744
9.800374681864506E-002 0.337514417036524 -0.108809088401173
-1.17541153685796 -0.955289299143029 -1.19777269650506
-0.278322844121533 0.991028685788937 -0.657671623820291
-0.655780210482114 0.602146189668381 0.414173020897814
-0.184382916656235 0.425263563100626 -0.812191559173748
-0.794586298734503 -1.40949891962383 -0.182242304349191
-0.949470918057723 -0.418307731252185 0.441843419469863
0.743585015928519 0.467971023805973 -1.83124067626083
0.478079312782166 -1.46756770837890 0.733280643286278
0.686380714320193 0.337148736349852 0.647423272712021
0.904469958370838 -0.696700817194637 0.808876999358086
0.718398604698720 -0.577494952207938 -1.33368198471372
-1.66896783838361 -0.958978969298553 5.489279343680447E-002
0.488458388747140 0.813896419505220 -1.19279769341811
0.595543284143884 0.238362574808743 -0.201816597301715
-0.436683982443825 -6.565360126526816E-002 -0.312802460868332
-0.724581355787919 -0.495339095892478 -0.348395755813260
-1.02561869382274 0.296724531963783 0.569286072104178
-0.223731468624699 4.603294737753343E-002 -0.974200765530116
0.222227428352369 -0.817776596553643 0.322556922688477
-1.09286192938733 0.471791709313527 0.418168243336347
1.03484522117796 0.731206078199737 -0.216577996451467
1.55813920330535 2.05956264324291 -1.75849587093654
-0.488138651563383 2.45746772793794 -0.674730978359108
-0.384897592691540 -1.560428790365370E-002 1.32334913583672
0.322883503706004 0.374814742113930 0.387529275975878
0.714901712724043 -1.11805135921764 -0.842495159355530
-0.523307214549321 1.00044539122880 -0.264334922278391
-0.836184456281242 0.368286257154243 0.462584194693045
2.01276905196011 0.957401769427994 -0.611690618087679
1.38221350786783 -0.819079344653133 -1.22975349645097
-0.301391900344721 -0.705481395202094 1.07041578802609
-0.455014075237958 -6.303946531108701E-002 0.278923733012184
0.996518535763880 -0.129757387019053 -0.455004525611045
1.65696802465652 -0.859264651528324 -0.194728514962932
-1.14699117222866 1.40456236570750 -3.224822144899193E-002
1.05790124696765 -1.29700755847105 0.629454548393146
-0.362147208387388 -4.690495397583688E-002 0.751105843583172
5.517653469582984E-002 0.701489049873996 -0.307997916846535
0.335489058602606 -0.543540243502577 8.774585292920581E-002
0.179989821553440 -5.399475235592852E-002 0.240006812552200
-0.474425890885894 -0.676881781677739 0.862402817758208
0.173505054957344 -7.503597465104653E-003 -4.426391887861569E-002
-0.447062195704759 -1.83078308692657 2.31694950938231
-0.170219148500126 0.808458688107934 0.627689911199632
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.67735689088081 16.9114359757764 -48.7475628080404
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.4289891759323 -12.0569119057380 -8.44137905071304
**************************************************
Configuration num. 570
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.137433315574107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03341743085648 0.334402343784786 9.241380528968203E-002
0.820913073087855 8.91330330652043 8.814782744706942E-002
6.332781711248241E-002 6.863722826450780E-002 10.7158072898493
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75592608921486 3.87000129101880 10.6753244140673
1.48930565164964 1.74734119997741 1.35643056257632
3.60549703120212 3.89539569455018 2.65080709417648
1.56133985537151 1.75650718773355 3.97604978626895
3.98833892629304 4.05681999825656 5.29870267558504
1.61591734870404 1.85513766869334 6.63366088096786
3.79526854128590 3.80329593348441 7.95704934864752
1.47683180224482 1.85065622622625 9.29555269758026
4.43281802400477 8.69193688920649 10.6254518354816
1.82207867732768 6.21215315797183 1.37736396221027
4.14566195868698 8.15087499736278 2.57638375219699
1.91779252140692 6.16157773189187 4.02615953571201
4.72515791624305 8.77836650544922 5.29770773726763
1.88978984343537 6.14923453781551 6.51407511025431
3.98698024896199 8.20734130538315 7.98573039639000
1.97322722468725 6.21556417700476 9.47687445217485
8.80874405421774 4.53798755834154 10.6503106685690
5.87038761872974 2.23290047220638 1.48166204326712
8.24063333422168 3.95593119924089 2.71381846892755
5.93835964972812 1.98165337952361 4.07823505759519
8.63366260363359 4.58320844723068 5.32099094817869
6.13593447712702 1.93476792297611 6.61200836360374
8.02704317844447 3.99942194861827 7.96383319524288
5.93954845451878 1.79953351457815 9.37693843584679
9.28806184513238 8.98781537171963 10.7897761201529
5.98579330416878 5.84551781035386 0.974761167512439
9.07749644061338 8.75917976017881 2.88515572418162
6.70988958083548 6.71104421292097 3.72700886948947
9.30983506108996 9.00658065279913 5.45159381541862
6.09677815001760 6.17051362099384 6.31004535926638
8.93328465355219 8.65668634684068 8.02289611966212
6.67828528323958 6.54383102235942 9.05205019198643
0.672115016119734 0.884444514577019 5.35319233813753
2.83446141662016 4.67258061327486 1.29023638466724
4.36483165137734 2.90957966693110 1.28527928013533
2.39555858227572 2.52747307582486 10.6610223851106
0.701851534330402 0.998686696814442 2.68952545544635
2.97132746061038 4.78839049454862 4.08962910754309
4.52390149240133 2.98616402427431 4.05439725191277
2.30979816470793 2.59307850940432 2.67660339076170
0.492146275795777 1.10544830889594 10.6799986369183
2.92500369729497 4.70669727741578 6.54321683974890
4.55627545123265 2.94489949242616 6.54702189935823
2.22598251105415 2.63208244043357 5.28693536732448
0.716030409464055 1.37978149323211 7.92635287218017
2.92661019102037 4.62879077063787 9.45867474381153
4.59483575499151 3.05496779524405 9.34425993785764
2.42621585994329 2.71386192865575 8.02116973400723
0.837589900263995 5.38734481718389 5.29070902203585
2.79785907179330 0.416088621769588 1.27782053965817
4.87395282615253 7.57542609867233 1.16012676681957
2.78707291361124 6.90324824662418 9.435400528821768E-002
1.03554803660649 5.49751792842111 2.68791973584594
2.88231934569005 0.393737738792744 3.83898619568742
5.24230117612584 7.68327378433310 3.81394386793755
2.96963210614790 7.02653300926490 2.72431483645636
0.998881787836279 5.33768017841631 10.7386431001473
2.91091288547031 0.480522472976750 6.67581935607898
5.07019439008194 7.59929276473719 6.60427180947652
2.66729574800287 6.92155442599528 5.31986208004886
1.02824400410403 5.37924817273752 7.93525807860271
2.60182222659617 0.397518061475068 9.19532814380544
5.00262167825141 7.75776902602395 9.24706474106546
2.76493213845656 6.94941907337230 8.01084122610262
5.22582974165180 0.866476758430296 5.25401991621050
7.55237798606483 4.88558271369058 1.21751899504031
9.22125848298377 3.37627165057420 1.41053665722495
6.69107667115141 2.39293006916271 8.842330850273968E-002
5.43938541621461 1.12044426107541 2.54753462467081
7.73815564064759 5.14889062912225 3.97171199139834
9.18785902149749 3.46791812238186 4.10901506682783
6.75811789904525 3.11657873491670 2.73185312308297
5.00411355423567 0.889590432398031 10.3880932200065
7.45330319161798 4.90720553890453 6.54596919754915
9.23177829054738 3.68335770171352 6.77011769152550
6.63467000605619 2.74629888276548 5.32596802781693
5.40683870186592 0.970676180230264 7.89458461561251
7.76375943768878 5.15320575117019 9.19652228420283
9.16069859867696 3.48169691825197 9.40181880050324
6.77177968169967 2.84510059849797 8.10129331608879
5.22075659911070 5.21707485089812 5.32677182906780
7.68662570218770 8.56974082539240 0.738099692688598
0.842840146904254 7.71397312514084 1.37274742032573
6.84626558881526 6.80915243176207 10.6401898761636
5.95800015781954 5.89125621380056 2.58216924303755
7.50815082095479 0.752060274509228 4.11227747826180
0.924063708120384 7.64195934844311 3.98067120849542
7.80941444211629 7.57152886256299 2.79587294593012
5.20583479769214 4.94722332514141 10.7671896863777
7.56398206347542 0.820146037749848 6.67076814589471
9.47445821638417 7.67906664119860 6.52681791497952
7.09944696075980 7.06074384173009 5.26798580986115
5.87938123545183 5.87226411287505 7.90377800648851
7.52839960153304 0.813751836441862 9.34725348802647
9.69343449919285 7.65519390960862 9.71350672223050
7.60027158069434 7.71139178720401 8.24298343807999
6.86801516397376 8.98763960897169 0.461547200131137
1.32611949466780 4.45275871290722 7.94520745460799
7.68322401565363 0.912043144651160 1.88040975852789
1.21021279978190 8.53639667071127 8.09943115051760
4.79140849348594 4.64554577748082 2.68451709249781
4.71277573679197 4.83750093013566 8.07543398811474
7.58203048138248 7.81429724891006 1.68911192266717
6.68428682146691 8.95297895420474 8.02465810732809
==================================================
Total energy (eV)
--------------------------------------------------
-741.579397241479
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.51008251594234 1.03254838381046 0.537158309359684
-8.056887742034956E-002 5.488864669924321E-003 -0.795026993391950
-0.443326141682930 -0.393013315138273 -2.024151019255929E-002
-0.727620315764357 -0.274729090719981 0.187405793773492
3.470406876699284E-002 0.671163307287562 0.675461281241637
-0.844715086368237 0.405335969594417 1.28219809610930
-0.608078646255202 -0.124463760305944 0.497898785345342
0.206380357117188 0.465622517634606 0.199105547618185
1.16832252647263 0.510427159240947 -0.514080500104659
1.40616782667421 -0.534203020511305 -0.178376184445806
-0.507694279879594 0.641330894656675 0.248362897046624
-0.501297573279946 0.183131080286266 -1.58831123982372
-0.566940704001373 -0.952370787050014 -0.600905494561064
-1.34862188206664 -0.867508249901854 2.30237026645541
-0.494605522877127 -0.702394939978338 2.248137641209125E-003
7.009513205910425E-002 -0.446795275306916 0.109327651686407
-1.34394989780476 0.921167368063668 2.13940495743690
0.453467332912548 1.14260976843813 -0.963013129284841
-0.873621825343525 1.86127282218327 -0.599809451141347
-0.159114088730768 -1.48010668165429 -3.09606453449259
0.900532700594975 -1.532103097098986E-002 0.884831496664836
-1.37513497806597 -0.246249696577916 1.71362701712918
0.470431947336509 -0.317100086500802 -8.344066141444505E-002
1.25354455298742 1.64062493538775 1.35894211674766
-1.32833043345435 -1.29987656354772 -1.44857121979071
0.151464409880584 -0.420545259540385 0.788235936484597
-0.399533152432742 1.72316681410909 -1.12213139019956
1.14721962246812 -0.423309738367787 -0.585065523451211
-0.403482903476659 -0.844210385595047 -0.370361142111732
0.612549488485935 -0.779559245495503 7.757835393907227E-002
-1.41327025952034 -0.654255666915409 1.58312211340587
1.95355613758445 2.13128015021749 1.86874753041942
1.75213369140134 1.03466607031423 -0.270887713984515
0.659242700624389 -0.340186733382320 0.329566371470336
-6.985213378323286E-002 -0.367752559962317 7.288620351419865E-002
-1.27774757649842 -0.354872688981071 0.103729929305360
1.534129193563462E-002 -0.648351233118465 0.234324287850819
0.521156728500842 -1.26221545202298 -1.15967103697080
-0.843311970181055 -2.825767762015843E-002 -0.138957618612815
0.987024965475364 0.932850453810474 -7.536608236291467E-002
1.33046402024797 -1.25861658830333 0.165472659677224
0.714684951482013 -0.178398325956604 0.408533265075191
1.687744216273393E-003 0.129277559832080 1.28184645970759
0.710245635801186 -1.18631124733693 -0.171472249237592
-0.647783811093851 -0.777812876010134 -0.712067662235758
-1.08001717051043 2.39763529572841 -1.43143200838114
0.581993123523601 -2.05873923054327 0.140098895441744
1.02036114576436 0.557243546025776 -0.813189132298072
0.275423146143806 -0.418097015312545 -0.759830758041298
-1.45220015093550 1.00871695131837 -0.380865448136271
1.86076060785735 -0.928525813106477 4.295491868912505E-002
-1.09746129672009 -0.955681105551693 -1.62397394665035
0.413209922914883 0.875656699570656 9.713631660890151E-002
-3.541980807193656E-002 0.362763270014571 2.13911807285942
6.702533413338762E-003 1.39337891928165 1.70523710897542
-1.74811689392867 -1.66884929030818 -0.239950850961890
-1.15718108849135 -0.281376574147898 3.863329259244966E-002
-0.535070648921509 0.110430724923734 -1.27320091322294
-0.894929891075466 1.18454797557073 -1.24560686567473
1.54258773769332 0.505457089794937 0.373822169996377
0.714233239640469 1.54234778353567 0.758459914090066
-0.419124962211699 0.146258016613783 1.26909784809323
0.661745088877747 -0.923314766305421 -0.476461036424341
0.793486826223374 0.774788298339532 -0.479146482282467
1.354487934781477E-002 -0.178019328812587 0.387498842378695
1.90357386488599 -0.693421071344657 -0.932239081431412
0.303650339577281 0.401823433192482 -0.182846457464939
-0.529873780560272 0.698726349131191 0.411360186851803
0.277118367034022 -0.405141853747840 2.17533261201909
-4.610826560948100E-002 -7.621135337359412E-002 -0.876076636545765
-0.189367582151769 -1.20260704739728 -0.718165255346004
-0.106158289216786 -1.76268939162076 0.125951696327090
-2.10208695841337 -2.21314453336581 1.50666835288787
-8.151169630038003E-002 0.988604708325417 -0.392480827067908
0.127723694180277 -1.38776879339131 -0.764921061082113
2.09323288657527 1.28096767207892 -0.151609561227150
-6.413583145170357E-002 -0.165439779605365 -0.276354358891999
4.789428137459754E-002 3.411174750159571E-002 0.420880393220394
0.659956376446387 -0.187123820541438 0.295773069803910
0.644631856383978 0.601380125131581 -1.44891793507897
-0.414655594774715 0.190348510252921 3.934307534713512E-002
2.35167870401545 -0.872498640779713 7.907547621838021E-002
0.113870068679445 8.679026974438914E-002 0.275120132281803
9.862626321355114E-002 6.906225425611104E-002 -1.67838887564616
-0.134610149430732 0.298569865831234 -0.969003401823104
0.242257507387758 -0.530397739602262 1.00454365692512
-1.23265868209862 1.46167832738698 0.956311546032477
-0.497887173297773 -0.282730064016741 0.460610978374266
-1.57598929111591 -0.258928637948316 -0.121640881505005
-1.00635465631172 -8.122049296289623E-002 -0.343037030905291
0.387988712840912 1.35465405197262 0.373867905707599
-0.747318917449586 -0.101272899738647 1.50953740550300
-9.572536944405595E-002 0.386390691036374 -1.13313433754758
0.460436358755010 -0.728415272207982 -1.14478178082410
-0.465679227390833 1.77906935832531 0.450021372612728
-2.12317325681952 -0.956755150247684 -0.199036764113266
-1.35216403453469 0.362743271210683 -1.04819094436450
0.148545918686864 -0.447180573008844 -9.398941957700774E-002
0.873274471936990 3.136915236416236E-002 0.731681787907767
1.80834002175393 0.147393434149084 -0.267924391654071
-0.284838024305323 0.113131528603007 -0.183155718132205
-0.525072203442454 -0.157265696542841 -0.415882132613105
5.225475312220385E-002 0.798302071250279 -0.282692133454519
-0.248311951528763 -0.290185228607279 6.632882395209756E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.8372147953488 8.98308082194520 -19.4175469955833
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.32445433602484 -11.5599165600519 4.75072595875694
**************************************************
Configuration num. 571
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.137433315574107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03823319238631 0.314503731980618 6.738626637361500E-002
0.822163521643440 8.92921207345544 4.794086921295631E-002
6.303124545682724E-002 6.831579200862829E-002 10.6656238972339
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72232587843696 3.99781919986637 10.6096187280892
1.53372140060881 1.70742037963082 1.35585449346076
3.58747168627955 3.74327513375022 2.61164059107000
1.47430289019859 1.72462471901131 4.00006785921036
3.96443969459703 4.00400755937948 5.16076892717302
1.57305283363241 1.90529017428596 6.63114568604612
3.83764504724686 3.85152563550443 7.85446417062269
1.54067544805947 1.90137317251797 9.19605409353207
4.44794015854076 8.65402295822919 10.4497006465547
1.89063193105030 6.13475945656048 1.31013347636117
4.13673629085351 8.17136836567712 2.54857590853408
1.92653471444470 6.11812376250428 3.90886668365824
4.55627134192114 8.69915596279517 5.22759537444257
1.91048959948092 6.16857389212533 6.56655343122617
4.07474463455762 8.20916844470222 7.82877730516001
1.90552207625878 6.16561658599037 9.39628404462103
8.69215886541071 4.52292432866443 10.6418364621711
5.79732583650234 2.16967435299107 1.51820717784079
8.15574387246119 3.94999181004105 2.63083923151820
5.96196323427614 1.76630107186405 4.03485872077035
8.66511817013595 4.53586542182932 5.24134323924369
6.01909593347645 1.86321024379530 6.62919842325191
8.08371263728270 3.91112253221149 7.80731657811127
5.94743777566981 1.79517299063259 9.35297832688068
9.41882376352018 9.05057691032312 10.7232673513378
5.99871602908428 5.93738257144353 0.990849900053741
9.17543862531014 8.88029881164115 2.82567410126875
6.84326501401399 6.80950340172114 3.62150994349902
9.32653528040383 8.92953545053141 5.40115955556195
6.13385571606983 6.11191662496773 6.19518479774809
8.94985139743932 8.67234817559689 8.07752237996950
6.77457598125728 6.47334202632232 8.98167704551296
0.656491791700297 0.906826764744844 5.33134931285140
2.87423550009773 4.64122370346911 1.23948179244803
4.29036781430052 2.78018626040718 1.32311973326362
2.33738562791764 2.51169387326914 10.6057061429342
0.677380363239460 0.947069165438543 2.75515015377460
3.03158207642504 4.72562519056988 3.92631753488535
4.50002090588870 2.95439847263343 3.91941505464455
2.29573419426509 2.53718250592262 2.68141064702042
0.634330698486136 1.03329868472747 10.6568504107751
2.94093298892882 4.62468761986535 6.53226929688188
4.48518963983411 2.89994231337992 6.51057796440980
2.28098927588429 2.60359119566723 5.26838341805102
0.587350569141938 1.43689272331946 7.84734523342409
2.85409321233778 4.75640051877945 9.35513242533995
4.47495068051908 2.97009895458899 9.37259012704638
2.44378306749570 2.73266712031099 7.93790209728424
0.926311235760333 5.37758698229538 5.20939560195341
2.68603248051306 0.329522870099891 1.29167445009612
5.01094734201694 7.60020699622314 1.14343361085844
2.72927189946214 7.03580801737136 10.6068711983373
1.04388719902019 5.52784165271472 2.65323797110709
2.72831271440166 0.390055190397331 3.97885289530293
5.16110363450806 7.73814955688301 3.91251466097842
2.93747541214996 6.95824327918065 2.65325004636271
0.801537897220224 5.31049847904736 3.674777192966437E-002
2.77632587417641 0.465842802920769 6.50435805222406
4.83794794095371 7.48441791422662 6.42568234117152
2.76791252451389 6.84893354613405 5.22986034504198
1.06510388174296 5.40397849757431 7.98354835143749
2.66983227881536 0.442646762308375 9.15505091318201
5.06241590569361 7.71196730159175 9.17968545411901
2.83713408779795 6.99679306849898 7.91839684530383
5.15227374761651 0.772326024290982 5.33482586926724
7.52732599903951 4.77443386793736 1.17459335910148
9.30095887697783 3.35188237884072 1.39413535746668
6.57927539794606 2.61479462671247 10.6979369724752
5.39661256631473 0.963887781995083 2.63042774855848
7.71296608906227 5.19735147538610 3.82573382139147
9.11207800895001 3.41622766083814 4.02404035194106
6.85511318198547 2.81808006455342 2.68323379821344
4.97562534967897 0.704339813073402 10.4281331077843
7.52875294250489 4.89794484812131 6.43814219458367
9.19967222593378 3.53257404011039 6.59534242344242
6.69342510440563 2.57265133678844 5.34751049278314
5.36621255722106 0.933041349206049 7.90108133237794
7.69682109799786 5.08963441222463 9.07268603841181
9.14323187772142 3.50603565016735 9.38563749848070
6.83218640181164 2.84483336607832 7.95834776257521
5.20758824279532 5.11157726589698 5.32631803982016
7.79777780247531 8.64763207266833 0.591195140681514
0.920723337483197 7.66701076423602 1.33651225285996
6.97846143114684 6.73327920607302 10.5281843259606
5.94256629796547 5.97260201723763 2.56283133727014
7.53241436891662 0.738875214506403 4.14439551402709
0.872353781651093 7.66717335432661 4.00780890049653
7.80482805034140 7.77631787052223 2.77526421317044
5.02255559149898 4.98033878424641 0.105071427147024
7.42007223532242 0.461022653316843 6.57013287838914
9.58339401984499 7.61009803003060 6.47860487761367
7.09825310695393 6.97647558113478 5.18483475312327
5.94967189367982 6.04342885893743 7.77653471385523
7.50791274703637 0.804349395558920 9.28625766790444
9.68790639553003 7.75013303905058 9.53974990292330
7.54211373114295 7.72489840210334 8.09013239661416
6.76813891067016 9.05844357222628 0.251872661328948
1.25443612791570 4.44450822304301 8.00827626135465
7.84387876451455 1.04571681755310 1.85318037515035
1.39886993773629 8.53978124854711 7.89339317248944
4.79297725406447 4.69076179974944 2.40608380651130
4.79312469458824 4.74978432531401 8.20446268015590
7.63004585937801 8.38230962858795 1.53806420119124
6.78218224178393 8.47677812605376 7.98624398894322
==================================================
Total energy (eV)
--------------------------------------------------
-741.517788331435
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.17157578625630 -1.24838919340992 -0.637416208471146
-0.914761287035238 0.153716745477380 -0.569870836718800
2.40252801923645 1.82510634332284 -0.246307908943452
0.685515338658281 0.209002589319324 1.40594885579810
4.996732762627903E-002 0.130266523600150 2.28924722485568
-0.146611374082885 -0.436378810113272 -1.41583937875557
-1.55792077833012 -2.00258931703638 0.167954677562305
-0.851257616064234 -0.319288775515287 0.493837129167526
-0.199284282527854 -0.681234271652974 1.77091567989758
-0.183780890985607 1.11893244159309 0.526485215596270
-0.812953754764534 -0.588402120135141 1.04272570218401
0.650836972015049 1.48908491482239 2.12255050152528
0.540100448031263 0.420032934140914 0.251258230544896
0.561035091352504 0.742513530449238 -2.21044018698954
-1.35165338146279 -0.306169640489607 0.153731668196057
-7.864393592589572E-002 1.83006912782497 -0.368903307402251
1.59860549803340 -0.210368816637440 -0.148816107624156
0.232146046386572 -7.777562331295136E-002 -1.48820614353631
0.635618144765890 0.253350575299978 0.291696851159243
0.623131858560339 -0.556166868893427 1.54034940398924
1.41051725753977 1.20558155484268 -1.08610361109721
-1.12089506648250 -1.28265756914214 -6.448259752899012E-002
-0.382325881414351 0.138932558739669 1.36294855334006
-0.973261549637446 0.386333393800923 -0.531013389899625
-1.61177181875318 -3.18292647692542 -0.770030749190262
-1.47769861405964 -0.387027249939103 -1.34111080069676
3.940620449079669E-002 -0.111344331895140 -3.575935202226517E-002
-0.407456248786323 -0.514690171466316 -0.831275688176900
-0.168434521250252 -0.499699921624046 0.752682553235918
-1.00328919438624 -0.867367712262539 -0.736027667687918
2.84603544601297 0.175406236920029 -1.10650275152683
0.692023139995041 1.88857126274595 1.47911714541366
0.102741561428209 0.577547511340742 0.356460190290770
-1.62364255907604 0.449554391648699 0.562149895410368
-0.119104828249803 0.175697631602326 -1.13877944932271
0.165509147955956 0.875167879705540 6.606791676886103E-002
2.374626400402750E-002 -0.496475894035032 -1.56938525871305
-0.614593446292157 -0.352519487678299 0.111256369797643
0.966679804626884 -1.08725761170245 0.871462372007841
0.227830848878073 0.436067593830407 -0.202202275823715
0.132421300482598 -0.121262064982685 -0.462189723304914
0.333059154245824 1.45682545996940 0.291045157461970
1.08963673613519 0.481490887906825 0.902899098924892
-0.560170701860069 -0.446584795999706 -0.792933042513703
1.13358837520649 0.286218494285998 2.07753841410274
0.870476960269718 -0.462318159484488 -5.762852036817555E-002
0.579378229977732 -0.601189704276606 -0.686341615161839
-0.336445441065036 -4.962763242700313E-002 0.251087687203947
-1.20901952114923 -2.08324314194825 -0.116652032654661
0.207423417516816 0.330808799833556 -0.623905474378616
-0.350955103482690 -0.195210431713322 -0.239860293051658
0.614867066538921 -1.70948904669016 0.313084825585856
-0.213886722402709 -0.287792250503173 -1.27514920676414
0.346836808699651 -0.274807555653718 -1.35756365483269
0.330665625506112 0.185639702750424 -1.52079813745528
0.313642087678307 -0.112187481039857 -0.802430136331782
-0.145706840655371 0.132896150797369 -0.390047633755516
0.415074744622132 -0.739854052136275 2.15476588678312
1.20863890189089 1.33230197587434 -1.921521158150631E-002
-0.394837015973381 -0.668209956690109 0.569206564990471
-0.416541218037465 0.792387641587230 -0.471440098570401
-0.366498476766307 -0.364217699375329 -0.268762493489877
-0.518112432891354 -0.497881239712774 -1.33655014966629
-0.540547483794162 -0.622942976330282 0.161687723728294
-0.397194206976661 0.204924234116113 -1.08916642291382
-0.324419833948957 0.122665736782885 0.505349712568436
-1.57342104704637 0.950441648296559 4.613055787951603E-002
4.797975549102448E-002 -0.979710515015022 1.71472316906282
0.359930800854025 0.833553548851308 -0.823729795924372
1.27738103257387 -1.59839096087788 -0.248087582541350
-5.235003116017851E-002 -0.519407841870961 -0.421101451979381
-0.280593207920768 0.802360472100803 0.217667091074342
1.66950683992413 1.54274075407601 0.298957420762961
-0.500664918633274 0.937873256403087 0.277932291327173
1.03101633358418 0.181218417721744 -0.172079783525303
9.161906348773532E-002 1.39250814875420 -1.38475526655710
0.155996256141666 0.536198902822157 0.904249054176948
1.01893277250437 -0.784238841264202 0.211121389579731
0.907450518429448 -0.866577729161434 -0.697226633219373
-0.900276580740027 -0.758254992672872 -0.171326766450637
3.778925142303418E-003 0.110459260505015 -0.141322645374839
-1.41584164586625 1.08134310923186 -0.786833907624685
-1.13745251478640 1.84968493394917 0.546202249634762
-0.178092059599897 0.361108044483540 0.672026943715583
0.676952736144696 0.753576789963168 0.666169573568540
-0.196902457803780 -0.185782364433418 -0.782506627179394
-1.668755831600613E-002 0.449523675049119 -0.364579710263507
-6.603523728705255E-002 -0.392143223330062 -0.138872281118393
0.334895881247775 0.374156515175037 -0.282198667627263
-0.298502908100466 2.20096566504876 1.12361970741020
0.512038383033315 0.149687812232030 0.959321511143389
-0.231255111095413 0.805277851285338 2.34924616082325
-1.51450461331199 -1.42174232911154 -1.74245203863202
0.818195991284248 0.252494816464197 -0.501421174153990
-1.00245135370338 0.604161894990979 0.432358123280503
-1.45048181333693 -0.751582834798495 1.06861654904477
0.552932241071642 -0.889824791518954 -0.198701356787896
0.399262103333846 -0.217862958999336 6.314780180930305E-003
0.282997122958258 -0.660053985153160 9.997078513662899E-002
-1.62456570444256 3.579326500263862E-002 -0.117199511732173
-1.71230000738688 -1.71831215628940 0.579457324415919
0.935168315654695 1.09645449968154 -0.362370149043768
-0.265116752966863 -1.11682410598098 0.444537532079644
0.519349940014284 0.202689921714423 -0.135295315358915
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-40.6324121317070 -3.02194967952841 18.3955073684077
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.50389615264993 1.23228696481392 7.41549698269338
**************************************************
Configuration num. 572
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.137433315574107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04039998930235 0.311633217450088 6.668994718291574E-002
0.823653935658449 8.94679890576786 2.380562946777594E-002
6.303554587903441E-002 6.832045297870611E-002 10.6663515789659
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81513847313092 3.94544450491716 10.5640747125111
1.55296934729355 1.63392907294133 1.36270707690229
3.66746359794714 3.74954489033717 2.65098627580628
1.44884155465275 1.84408968864284 3.96770683174580
4.02439787643404 4.05257751205475 5.26756555084602
1.63730792786499 1.89629948148898 6.61319035529915
3.81341082354076 3.80299353413427 7.88793647038318
1.53989985885457 1.88915764593201 9.32791324032577
4.56593246879435 8.67537269746618 10.4770138124566
1.94027285633829 6.15875153824787 1.30844602033999
4.14604871097641 8.22364824379664 2.57242922613768
1.95885921665453 6.23787362273942 3.93086225277402
4.60486757076189 8.69076974772563 5.23206721616753
1.87547403551248 6.25932051507740 6.52119443691530
4.07462373326885 8.24049255400476 7.84689497735174
1.86157721534029 6.31162820659741 9.36638485177896
8.81223450960311 4.51712209917360 10.7192576743798
5.79687216587257 2.18589587495029 1.46358704503889
8.22356509886896 3.98711392696363 2.60110401791734
5.99483698653362 1.78337263050868 4.03803734477800
8.66607634232961 4.51694430202716 5.18262896152826
5.99055424858214 1.77911206747773 6.63106015443593
8.14679399760985 3.91551321988750 7.85763581146584
5.82352814910306 1.80927157730355 9.35698933639016
9.29159095149778 8.93988408675303 10.6998715012560
5.93600170607611 5.92384196282374 0.968611327798093
9.11484648531291 8.84449797516458 2.85727682159427
6.82685857417106 6.73957400743765 3.67112753452631
9.26253551070291 8.98062673736284 5.49459110636826
6.15745450749378 6.05870835598573 6.14417716156047
9.01079724017584 8.69208024820475 8.05656607340659
6.72896249770619 6.47924780072257 8.98066456786048
0.629744101123937 0.893723852920631 5.51449818944456
2.81746969036946 4.55806021047297 1.23771855652112
4.35234824736590 2.80802139548396 1.23592955275857
2.36815539954854 2.62622139035121 10.6604528445194
0.708896430557831 1.00914497933410 2.71624025241338
2.98622442337223 4.65560570936740 4.02879226785422
4.48530514028395 2.82788451774344 4.07689466875280
2.38111739367033 2.61747264106651 2.63743044226101
0.765103720758328 0.940981735762737 10.6281583750528
3.02740999547908 4.77822723529029 6.50995070690065
4.58259431655818 2.96372274673754 6.63054113029493
2.27931026635384 2.60432900126391 5.24432169231289
0.743492680865414 1.42758256270963 7.96459683696449
2.84757028813912 4.78994842985803 9.42408561956238
4.53056506663835 2.90103155638662 9.32920957936777
2.44433843909826 2.81527128586298 7.99882566601381
0.911764881608890 5.40606264373721 5.10509320656560
2.71855844526449 0.286236485354037 1.24844619567559
5.11475495731042 7.63153116387716 1.11209511006437
2.62072559224005 6.90454036583333 3.526538564465481E-002
1.07240832457975 5.50202092397294 2.65977407936492
2.75329313134574 0.276053147558613 3.91798822459017
5.22008375066139 7.85278861810284 3.85716353839463
2.93502398877609 6.88436347247035 2.58419724838933
0.797763623879950 5.53659562643254 10.6457422244590
2.87318341818896 0.479354996252587 6.66083057648933
4.99384628751766 7.56510723310161 6.47551217581524
2.71677479045643 6.93765005107060 5.27504427480011
1.00155817179855 5.50978355538073 7.88823758839640
2.71698272892477 0.398440304944695 9.17887697397259
5.06482926574408 7.59293204140634 9.07046280612919
2.73535729490566 6.98927056521426 8.00000817976106
5.19359082392465 0.759031276703516 5.25996495451789
7.54053507026490 4.87003335163619 1.17527041642949
9.23837724055591 3.37491903630219 1.34859170885319
6.57848846183708 2.37328171934606 9.099216733377448E-002
5.48367924290913 1.02971764164685 2.61233791187631
7.76409314185127 5.11850661545094 3.83367810815314
9.07675231369123 3.32738477013091 4.03287451935118
6.84258509757679 2.91079426363154 2.71250706386216
4.96333427826985 0.766592208903912 10.4907152577416
7.61416078731093 4.99410963555729 6.41032758077997
9.26246014551371 3.59812430052984 6.65689044928496
6.71172825286490 2.63861957735206 5.35631716528530
5.34465838594081 0.900609919096204 8.02303892365841
7.71282258351814 5.10971378114699 9.13627820886629
9.23410523844933 3.52421673357412 9.36113642031598
6.85602229627987 2.83675742042665 7.97228953044826
5.28628358502746 5.07453350686700 5.27258169663624
7.73719944959196 8.71359193026601 0.666503438890703
0.831070762803210 7.82120847312341 1.41818524748014
6.91624674750034 6.87285610164750 10.4962514964204
5.87972093589491 6.01898277158094 2.57067833486223
7.42671644982946 0.526244669282470 4.20913397432054
0.891343699873177 7.74257783482476 3.97281841533753
7.81733747654178 7.56843377493606 2.71544725137618
5.13991031068389 4.91584202477268 10.7107381216279
7.42338217388059 0.532802658988295 6.67802019528966
9.56968565888088 7.66751842676354 6.51621129746942
7.16788062996224 6.96073329097691 5.26357797493233
5.95787216792921 5.87345557849089 7.76227227664757
7.62241347633091 0.746236186847977 9.29371412520351
9.64023320154050 7.78692788891173 9.54834160811154
7.57692838024057 7.68769341584956 8.20724816396310
6.79515898954770 9.09181347840419 0.424189188169306
1.27854538286939 4.55921292433113 7.89100756510381
7.70546924197697 0.943309455820051 2.12454132465894
1.39845864022527 8.57627047646152 7.81084437840843
4.98445144088702 4.56305503064375 2.52026181988445
4.67563667141136 4.77974524168824 8.33318180355421
7.63321081484621 8.12381553054166 1.42594797385472
6.91460477245249 8.42686012610049 7.96022406199185
==================================================
Total energy (eV)
--------------------------------------------------
-740.941104175658
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.07215832839972 6.881262213829875E-002 0.879294137418925
0.354756421984186 1.39735171506552 -1.44945966143306
1.19731685289691 2.00147208062388 -6.672786671536675E-002
0.790305351533978 -0.431292817512910 0.992111473931920
-1.13801477248312 -1.04982843850126 -0.224946393041234
-1.74559437039995 -0.401277575172667 2.38996723699807
-1.18199264699372 0.727771150282188 0.848361259057470
-4.447390104434465E-002 0.518937384492588 -1.04645929466262
-1.59643449275299 -1.61096207204381 -0.652167930897128
-1.66366080781749 -2.01771680451717 1.66977933985284
-0.743432075383805 -1.21335132437516 -0.375447764061359
-1.23666359818237 -1.37206246781514 -0.127062945154672
0.407403299536428 0.987059930261323 -3.740358336857336E-002
-0.212780490372073 -1.39030621382365 -5.154093883717548E-002
-1.05063301395289 -1.09480285319911 1.26745861833352
0.979008642147106 -2.23901036013638 0.515389374762707
-2.357747598680243E-002 0.970663815407317 -2.18411839150889
1.58503702060864 -9.595040911712119E-002 1.93424283850281
-1.64058282018170 4.878626976534009E-002 0.166141504815498
0.551966653826898 0.720891421103574 1.01907589100609
1.71040679304911 1.63066806968619 1.57733532503323
0.540724943043273 0.853094188957651 0.284221605781559
-1.62987232788212 0.609977467035462 1.54372153857627
1.89114615830076 0.404222670077993 0.350963328887091
1.79283285509431 1.14387658435442 -0.975826211280282
0.860374074591683 0.402941944338606 -1.53018286764286
-0.966034092668775 -1.44361039609222 -7.440773895537653E-002
0.484724040041419 0.284703368165972 -1.09669291487135
1.26374811409725 -0.715360064436809 -1.71349897705880
0.412157479631376 -0.602531194318190 3.69858278374188
1.45271663966146 -0.137560844420565 0.480586157604593
-0.122098160173922 -0.132342357823885 0.127043721290945
0.675307598034986 0.776900737686215 -1.98553027704966
0.876578722776838 1.31859225855448 0.675968465746688
-1.07700484022502 0.244407701621767 2.548450884097728E-002
-0.701674643108389 -1.58077019109814 -0.408906592283852
1.151377583202817E-002 -0.429906007569512 -0.381670994297017
1.01529276793257 0.608795106885391 -0.992790039124121
0.469907963338770 0.726572080813011 -0.526792594195879
-1.93002106207399 -2.19503345340810 0.654081584501616
-1.80406661761433 -0.308686886805688 0.648169890889361
0.311084593019179 -0.311734805079967 0.957690020152503
0.121378090518663 -0.290244167366442 -0.736588242068630
-0.400535056629927 -0.980271463265105 0.154076281547620
0.179364429165624 -0.175545997161587 -0.439300475143449
0.104846912997092 -2.248950510929809E-002 -0.654026733250245
-0.428213493444391 0.240272871232232 0.220762413181648
9.684524554442042E-002 -0.554334109122695 -0.939841556159175
-0.789093814149607 -1.18258124924312 1.34436438711296
0.359178337152780 0.401627447701570 0.649959715893139
-1.82091005559691 -0.368000969184890 0.786181955885538
1.51583368223122 0.731370576951398 -1.63858237831374
0.128671171729969 0.807871197363267 -1.22231723942743
-1.11582576817887 1.52187714729262 0.366904760049706
1.47999933062515 -1.88521299625663 -0.322062339343039
1.89259867059962 1.74301122675953 0.534166604322710
1.803580996124879E-002 -1.30795728001305 0.929762169686860
3.380085307784163E-002 -9.808493506764965E-002 -1.20680495945324
-0.325744264752396 0.447050641012646 -0.731184187734098
1.30837665812937 0.423705029401051 -0.305422763345644
0.276894545128616 -0.521938826490767 0.338488679871006
0.623855675028593 -0.616893471799575 0.657247524045028
-0.584571848592187 1.25240727586436 1.34194945421143
1.52997224561746 1.34026233066751 -1.47855124494097
-0.707512210215989 0.254134928547672 1.40640854799689
0.177725787425488 -0.405011267359853 0.388735264887938
4.443397444800598E-002 -1.403962315111715E-002 0.442350221387904
0.652648851357745 0.176389009993119 -0.966928637948591
-0.625173822873259 -0.175121869152706 -0.769938341743283
-0.128633361292644 1.977738971345273E-002 -0.606771514919502
1.06776924574737 -0.485350065040990 -0.560634242810844
-3.504997918777758E-002 8.441575081043343E-002 -0.606506558185137
1.68875477929794 0.958771059184269 -0.116838790902185
-0.392388268493483 -0.615633897253477 0.620199524183564
1.25753382001343 -0.704561123881602 -1.17583931947101
-0.434905814858991 -0.982663932804893 -0.421455557356246
0.371641982009025 0.443799837139755 -1.85981593391080
1.06033219431457 -1.07783101432766 -0.149507464548396
6.088914615421973E-002 -2.557119570499220E-002 1.02638434051706
-0.487009954187801 -0.706369914340154 -7.024314761144568E-002
4.672630147977559E-003 0.705664634513822 -0.898995131342773
-0.832694649579389 1.18239769896093 -1.19582382098158
0.298564420470396 -0.153751963481015 -1.36184315289060
-0.953231654851651 -1.51617760771106 2.10653719655975
0.252447926441845 -0.273354738558767 0.135371733298026
-0.351037515383803 1.60450172529139 0.579817687507069
1.24328853492981 -0.435725929555966 1.39956111757821
0.358416598812269 0.644263290962348 0.232650856188561
1.78114617923176 2.52821166625611 0.855472377497546
-1.34770447686622 1.56486243729210 0.905160201298715
-0.393681783351143 -0.157278490058948 -0.400183895928127
-0.765178676711442 1.38016752246769 -1.00597974846987
-0.571476274706245 -0.351242033849975 -2.21805772182154
-0.462055220161526 1.01451695709115 0.499270651194203
0.276814633559519 -0.131144457349933 -0.332629272973402
-0.180492957515723 0.554490387103855 -1.11704851296001
2.660578510749008E-002 -0.379936345247393 -0.923183243723305
0.118686642566173 6.079559204304175E-002 0.240814839788366
-0.121561401048506 1.03511887135136 -1.03506891640570
-0.912505124486703 0.199867586285476 0.266582901704220
-2.18053623165822 -1.41156677683785 0.439215424746242
0.622933294932911 0.685559353064982 -0.585511596464835
-0.374285527007803 -1.70872069178868 2.17207111689190
-0.375096314308363 2.488476663146132E-002 0.247509427677513
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.1367970609138 7.33268164765083 6.75177191856587
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.9400713510484 -4.61555744830674 -8.62787371366568
**************************************************
Configuration num. 573
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.137433315574107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.04163970487198 0.319032076108739 5.568926367159000E-002
0.828181373467890 9.00022584538335 -4.956779889076918E-002
6.289623049806257E-002 6.816945738087156E-002 10.6427777871778
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77265091855276 4.04675593258531 10.5383556752249
1.47411448824248 1.84004117418698 1.32272472213354
3.55515677341902 3.80985109117171 2.53353096843722
1.56807179742190 1.59870033391934 3.94054973074561
3.86688842898972 4.09178315575519 5.13706255806714
1.58460352366794 1.83470283447961 6.59107537825459
3.67020240316741 3.88368211268232 7.88491371047346
1.41585093735140 1.83698782090837 9.24342078765883
4.58340234591535 8.76077338605391 10.4892358492672
1.88957583646521 6.23007915991269 1.22550026381326
4.07949357671533 8.30646186286745 2.47262205678621
1.84789336030407 6.22381106754934 3.83539741876934
4.65351220497131 8.74163268436363 5.17657545583571
1.91533242798168 6.21422003978446 6.40033475144305
4.03845435416096 8.19114846919533 7.84929311024156
1.92591911208456 6.28596565348687 9.28756655128450
8.75017210097597 4.51312210388348 10.6040605485075
5.83070248075077 2.26202344930598 1.38293804586836
8.12972390718461 4.08843744071758 2.64623149012720
5.97826460419027 1.82628495446950 4.01129547366599
8.78120066041796 4.48593452453461 5.15653914369379
5.93826479364055 1.92467267877557 6.55742381658478
8.13609718224314 3.99361607708341 7.86091935326334
5.97385275724888 1.92675411375939 9.25852133453250
9.26345884073957 9.00702124953475 10.5022660438513
5.96867424232940 5.95183413581779 0.937671850935866
9.18355562688277 8.84205022287903 2.64507479525557
6.78810327621342 6.81848514088128 3.57965256458361
9.29422635085091 9.07211139539521 5.28279912184928
6.18727968005702 6.02286369513922 6.08978215552377
8.98522930265479 8.78537476788138 7.86829080630039
6.69923196780211 6.53702957356761 8.91600860543364
0.720777400850120 0.931808507808551 5.35254846004209
2.75072885890011 4.60108803398778 1.20935610428186
4.36106304997990 2.89228215604774 1.17620059388133
2.22293663755502 2.62465011161044 10.5818367361358
0.785677965430025 0.919833562026547 2.58901547222291
2.98384372340927 4.80713494415460 3.89581325296447
4.38330121652111 2.92144474506253 4.00208811772484
2.27701454945616 2.58081013951273 2.67404107299633
0.530239711980882 1.01531101217855 10.5557520328031
2.82610720593944 4.69802037466246 6.43643431979451
4.62085685356874 3.07400103379222 6.49528448902646
2.27803032422190 2.49370742644082 5.15665927029877
0.681891320903401 1.29393070227958 7.83683613047576
2.88636847984860 4.78818691946759 9.25326326094804
4.49562078216352 2.95378642424427 9.25321132547028
2.36389752456117 2.70622316719079 7.85800126627504
0.755168969483118 5.46366169536847 5.10904682155210
2.85105632432331 0.407613078386514 1.28728503000723
4.90164645472283 7.52968077753866 1.05447900350044
2.78825053748292 6.95140180115584 10.5228241464141
1.07830035267826 5.61121199444400 2.50983483001838
2.76178563994095 0.372342758616409 3.93693081606391
5.29939711613771 7.95434622179415 3.65276269000354
2.90053139812456 7.01244605725362 2.55243435304853
0.974713307238060 5.32667372325910 10.5729113719927
2.84848279908026 0.395549248056457 6.59014167874800
4.95946640526401 7.67017191397665 6.37014363818559
2.80220178772565 6.90162865782691 5.15401211468274
0.979672993704976 5.51901954201177 7.80451709558062
2.63948395594766 0.277973601179117 9.20814839307893
5.13713877586628 7.64753108138154 9.09104881306204
2.78304590419029 7.03717240311844 7.86215883875025
5.06732392847250 0.932431626901054 5.34948587290434
7.54239314158115 4.98739669350824 1.11846837164536
9.10268426426912 3.38102990915146 1.29760118391437
6.71625812431656 2.63720336011582 10.6343078874561
5.47264922867170 1.10889195145911 2.57575391881951
7.79297925601034 5.15279927365887 3.85846561722381
9.16156356588831 3.38819829906638 3.90882324630140
6.73041754810990 2.94542171544973 2.62109529690515
5.07293667939597 0.811961306069615 10.4599303212443
7.58599595939875 5.01769120204925 6.36624618888475
9.29167591569547 3.51463026974996 6.64045744194841
6.70562072692902 2.64484612311719 5.19651547670633
5.44956486354976 1.01260765891515 7.92956713219125
7.82795015464070 5.13624876590376 9.02578591229687
9.22461257584055 3.40925160168798 9.25359220893028
6.83258536381481 2.88506614866548 7.99417184624262
5.13199548906253 5.18789983215883 5.20293122576023
7.71961316273766 8.70564452502324 0.592867658154979
0.839016850496324 7.78613806341761 1.17887491246466
6.91484379873153 6.81041165419371 10.4739851558664
5.93024270982568 5.94382549093094 2.61119509583677
7.38877513072694 0.458520748259700 4.08138100821495
0.993498490003217 7.75018767741463 3.79129228604689
7.84931655235403 7.59888031467442 2.57898498191897
5.05180797822624 5.08129653859310 2.958440109594251E-002
7.45678596140974 0.737064517287344 6.58405079927301
9.61423285585670 7.82765453458048 6.30399764688913
6.99712429220292 7.14188308556222 5.14253042306809
5.96598077572178 5.99899431776481 7.68887567369242
7.45978770479414 0.739176806757877 9.22315864286811
9.71292796305456 7.76731182355355 9.44594347464755
7.52151324852642 7.74768892799903 8.03135389097542
6.92110273820201 9.00681509591538 0.183528211420591
1.30645243278282 4.57811645055458 7.83979129381548
7.89922622145520 1.08987329458848 1.90625889185250
1.35794567879976 8.53102957029545 7.87936297184678
4.76524316155257 4.49513168728808 2.40065000079254
4.55252960992773 5.05383544400959 7.74264787392230
7.68423015249699 8.14040893005702 1.43330425390527
6.90727797044652 8.35924072481416 7.69848919032238
==================================================
Total energy (eV)
--------------------------------------------------
-740.798859735722
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.22012052964911 -0.596540292119423 4.270459811412083E-002
-0.848048770794075 -0.798558054221994 -0.619215579244404
0.482263088831706 -0.446149587179764 2.06790803113245
-0.247672594797083 1.41771068589747 0.468715093766338
1.41726650630162 -1.38282401890699 1.56936872565702
0.702331066915860 -0.172793325371605 -0.688222369818251
2.19771970246241 -0.173678249993138 -1.32530072962733
0.272082712285701 -0.578668763658928 -1.05757997933751
0.256110424103530 -0.153248038399658 -1.70189954722790
0.411928411692826 0.195537766108137 -0.478693436865770
-3.728479499212376E-002 -1.81537237654993 0.571393457474790
1.84807723672051 0.489441999887946 0.773676275163326
-8.048746926734812E-002 2.04960771639892 -0.663151493015237
-0.326784571519863 0.587938668715713 -0.170274140844238
0.287271254997879 1.03614661644424 -1.19806399871043
-0.678211871951770 -0.575109906442970 -0.672198320347789
0.890754432831515 0.403863438007136 -0.987490302896150
0.285722856130929 -1.82039320883058 0.646725144418563
-0.599185449442593 -2.00630169441285 -1.90001892903990
-1.57470818499510 -0.270349225812606 -1.22441053715214
-0.872874157395782 -1.366507795839850E-002 1.20871363243980
-0.203898505854218 -0.101797402865274 0.708556476073814
-0.477307169962798 -1.95940296591572 -1.15456281962606
-0.405620642475642 -1.18894215919145 -0.172306511593170
0.813443957116691 0.197510120553407 -0.542611410719049
0.597683608624860 1.44081770343168 2.53451756892260
-1.43463843246770 0.987508864994541 -0.395513999194707
1.20699388962300 1.69099566125782 -0.613018957221766
4.729460972617475E-002 0.602242854114370 -0.605622562858364
-0.915950932201559 0.316997599265976 0.149878712605907
-0.251895616171667 0.367060592571655 -8.915534579147043E-002
0.588370382056892 1.52103750241068 2.08651916644344
-2.22847121776568 -1.69101742080192 -1.67630173122454
1.23019054407795 0.424342313239043 -0.378801727243954
-1.71502627656579 5.926828690882469E-002 -0.937554117194750
0.565919331654567 -0.620198115783634 -0.634727052309868
-0.511754437419854 -0.638011875353336 0.841630158640094
-1.11563017663707 -0.241349710965799 -0.913146023068868
0.908484170370660 0.335588436335756 -1.24339685575833
0.596404400183932 0.613050306187958 -1.69942269404836
0.355912896775305 -0.774170516880763 0.516989008291787
-0.164819601340142 7.642484308524948E-002 -0.299182497510077
-1.41141273039095 0.508342234973667 1.12116664253547
0.212092579406142 1.06876613824199 1.76076061686979
-2.195784241764287E-003 -0.100417846908064 1.19511807831536
0.256555990766869 -0.679454007548581 -4.214754144892777E-002
-0.631084340702319 1.92921051639055 0.356556655431798
1.64968376870919 0.874920192459733 1.28569297059959
2.00324858639620 0.131458010830242 -2.692347436368118E-002
-0.857791150406361 0.641086366589030 -0.567110075252612
0.520696617697580 0.558942274562799 0.668521038547718
0.158854439035298 -0.415958750019317 0.873065632018932
-1.87321144686262 -0.836106087149842 0.376108188318536
0.822427568114818 -1.60405199754854 -0.380867450956090
-0.705867544697596 0.163274716145396 0.868105470075119
1.31114012004503 0.837458515855561 -0.860836919214304
-1.54830375653413 0.566443537288445 -0.294519687554885
-1.17260432482941 0.693503834561638 0.862396077191839
1.05295535462956 -2.14450556028366 1.33324232184976
-1.18209076716167 -0.603310039027153 0.113577166823049
0.932729823131112 3.003130854849588E-002 0.369048719504235
0.753712073061112 0.261776877170910 0.876625477401943
-1.13963250311452 1.28409725570221 -0.149897234212973
-2.003052979288308E-002 -0.698083904353351 -0.472301693346616
0.603514427520861 -1.00969865456493 -1.34694959943344
0.464489508823738 -1.14213054265615 0.955170715360436
0.509611637386685 0.205304130231262 0.854086046966299
-0.212588755679577 -0.137820534196107 0.397889431538703
-0.608072944556557 -0.479565673921498 -1.13748112047773
-0.607718612164567 0.981928537883070 -0.131513990953970
-0.253073177888597 -0.383694438993967 0.152130225508552
2.31517978152741 2.25146914840222 0.699030306225213
-0.524353116442390 0.425026211047158 -0.223601350754980
1.22624166234665 -1.52334462985952 0.102664831384364
-1.12964460952322 1.53547930931179 -1.48509938619790
0.701536358114325 0.639517867800311 1.41710434463468
-1.06047580958333 0.499283840153068 -0.934060037147925
-0.507118339923502 1.05571413362224 1.35825655958475
-1.31319300329965 2.10779197844547 1.04878263179042
0.833519427325462 1.22484553035760 -1.02109771429600
0.792533680714056 0.776030197835488 0.217297045135440
3.37561785197320 0.111559066435938 -0.688706737243910
0.420595547611824 -0.214638250004411 0.232065939134900
0.536533192729616 0.378252892195781 -0.575227088852888
-0.987370876256559 -1.07998566853070 -2.98914981885335
0.830662672192635 1.46626473433771 0.804318528010212
-0.757647755743995 1.17200605553792 1.68121806460159
0.140435921487112 -0.301290254703711 0.857686454048852
-2.10148108243748 -2.18795960023513 -1.35948635675592
0.719685344966980 -0.881053403909698 0.290196254249658
-0.121144706105145 -0.896906921464437 0.797360646098006
0.218281523040607 -0.830332800702316 1.06808571464156
-0.876421189037125 -1.64215582375876 -2.07023373615411
1.85620236124057 -0.274590735088088 0.653580964981664
-1.58955401435157 0.237294529340322 0.595567060741449
3.52541852528349 -2.22447985003226 0.687792633531464
-2.87342226586972 0.781070553467082 -1.29256822354736
-0.271636205529606 0.251826440905213 -0.167972924966310
-6.501504054168060E-002 -1.13469898160164 0.340658137544280
-0.475060388727191 1.104822371562147E-002 -0.235557568050803
0.312679324209772 0.925903838666311 0.372301505269969
-0.746154683673297 -1.40257207259618 0.797967968616527
-1.05778499454973 -1.16130910073192 0.948181756271372
-2.86408312756843 2.60332080817830 -1.07868546468412
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.0207896363199 -13.1983481416408 7.59253880247198
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.43769344053612 28.7275765499295 17.6688608587566
**************************************************
Configuration num. 574
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.137433315574107
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03215886230014 0.322738054665781 5.044310424216358E-002
0.829558258435348 9.01584658454684 -6.102596926170658E-002
6.287916687280089E-002 6.815096313939017E-002 10.6398904222202
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73605344787730 4.09057582038760 10.5342055593752
1.40461768442485 1.78548024871733 1.28591568863634
3.57377264569769 3.87716397444533 2.64391058155107
1.54139272030659 1.74701107114192 3.91720203620110
3.86713977828191 4.09452401506577 5.16772470255658
1.64521228401312 1.84332784504300 6.63951651998301
3.77026891146548 3.84763919520352 7.82844994062977
1.41741421946403 1.86420809572233 9.25808132452723
4.57078707862908 8.79294032621920 10.4419454130883
1.92482561856903 6.15304586674868 1.16287001099746
4.05189438753151 8.27008626205715 2.48548725411865
1.82238617302821 6.29560603858462 3.82866197794763
4.68062281804032 8.83771486702399 5.11405959134691
1.92464439528200 6.26214404286548 6.43027459306801
4.04617339554506 8.26305574956455 7.70231056181871
1.90325130969053 6.20345814453259 9.20149546287922
8.70082724873699 4.57973846715994 10.5783157728627
5.85669719208127 2.27144047015811 1.42742918929743
8.11687702354487 4.13149900212744 2.57228145356664
5.99504416285761 1.79832162540325 3.90536089718075
8.74179163103050 4.57189058156488 5.14575284803354
5.91274928829679 1.91835472072641 6.52718818651573
8.11850046259472 3.96025066068602 7.82356759844072
5.98063435243750 2.00263227179007 9.14648503797052
9.25618131689459 8.99796791721308 10.4057254875830
5.91931816767063 6.05564924965302 0.931933556472047
9.09716044478786 8.92310364244755 2.60251895232563
6.81689275413200 6.83538084954244 3.56465602523007
9.32103885764205 9.07860600426904 5.22584701499603
6.10381716222322 6.11662759004613 6.09573264761304
9.01639912827461 8.73125361255991 7.73968391944630
6.72489558097156 6.59613912183530 8.92226368758072
0.672941069091668 0.876454227240422 5.22995958591036
2.82869817421012 4.64297150582211 1.24623634518310
4.28781474569877 2.85934554384330 1.21953470187483
2.22990565193612 2.56716978298032 10.5377722796498
0.766343907061120 0.851929105816451 2.63131649863923
2.83704648363126 4.78552652826027 3.83217467207431
4.37502238444381 2.99412693442165 3.87409243475940
2.31721591623133 2.56930737904128 2.59175477476083
0.610422705168322 0.976728597997613 10.6328273483304
2.86268251582647 4.76859432418956 6.41536080909704
4.60365498761609 3.12538233997724 6.56216636763045
2.32659988078629 2.54815907165561 5.16878799594785
0.621288658193626 1.27849731278052 7.91039680537036
2.77386628285938 4.67320185820640 9.26130807473504
4.56427685117918 3.06151414095042 9.26150462902060
2.34911931789799 2.78344300371687 7.92801317881197
0.857282029087922 5.45630959619086 5.08059007908760
2.74621971187348 0.408660574649350 1.22478603157435
4.97137628654787 7.62859424177941 1.13325940501712
2.78981344820371 6.86320753438276 10.4498281360708
0.902716049165012 5.60809934439428 2.45756662437436
2.79567586640257 0.323094531007139 3.96184800617490
5.24401676365072 7.87538656564634 3.73600968220523
2.86618353287247 7.07952366390326 2.48423946109704
0.915241957537394 5.32046569475393 10.5399140976701
2.80839586525320 0.489602253303858 6.58010320467420
4.93884157578932 7.59154539548865 6.34349761113175
2.71279110338641 6.92767198701286 5.17610642156724
0.950521332425985 5.59967340816323 7.70533049180622
2.74953032025348 0.287797146611042 9.18171830481904
5.16120862231480 7.74432005203619 9.04331034631173
2.76384659242994 7.01118905385598 7.83670322945601
5.09357895543555 0.851624060662045 5.17670398775212
7.45897624949114 4.93368789777076 1.17753848459672
9.17625250344688 3.52962904072803 1.37975641359678
6.73568915272582 2.54882048739553 10.6225687509752
5.46687681343400 1.08129419848134 2.48406902447111
7.72212645691086 5.17874827771712 3.83714913149849
9.15582089810770 3.39641850325188 3.87010586348942
6.81626120838931 3.04126739654614 2.68530459542918
5.07667582816306 0.812096097170292 10.3374625183932
7.59435569094882 4.98707917792088 6.36621411557171
9.16187924801602 3.54688115761768 6.53307644823610
6.64921746166502 2.64695742488273 5.22108400532187
5.32845193537021 1.16610576658322 7.83915329152192
7.73795318653583 5.12486226282782 9.09870441697383
9.15114808130245 3.54783793461704 9.26082744175528
6.85981021169907 2.93693671376151 7.91823085104759
5.15036026568736 5.17177084818272 5.19720775217271
7.71039558819655 8.82523332492721 0.507963355525779
0.881606634772268 7.80854993646358 1.23468748465392
7.00153693235751 6.78502772615728 10.5121842353539
5.92370142292152 5.99975475817890 2.55100051254784
7.43961445680723 0.571233456434577 4.09873374214027
0.923279208617062 7.84406546684574 3.88384824260031
7.85171665268667 7.62231275244305 2.59791702449886
5.02968473309786 5.18365299800320 10.5702301107356
7.46229493244415 0.693037863579493 6.56089695444661
9.55841931574890 7.77869808106391 6.29470997599419
7.03022030452686 7.20170067907407 5.11120681758262
5.88821538413116 5.97839821939708 7.66912477765554
7.61675548412614 0.737745145469031 9.06586376358872
9.61908387138056 7.73190591878829 9.47730122956215
7.67667447160712 7.61527490890613 7.96391242492706
5.87206198209869 0.212856283342835 0.192355168613779
1.18319612000954 4.66514528284558 7.88528637121196
7.82441607824509 0.976669611767934 1.83965252071429
1.40958163271397 8.47872608699425 7.64928580970685
4.74624223207307 4.60768599287403 2.70256579866978
4.42279658374913 5.08539175666821 7.99070833574877
7.71039675995969 8.07422508701648 1.24387365897022
7.00088662070487 8.24985040322631 7.44400750846565
==================================================
Total energy (eV)
--------------------------------------------------
-740.751842740672
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.54165614858760 -1.57959714094967 0.428216379993650
0.486945169769393 -0.570047198571449 0.738456302271746
-0.105272609697506 -1.53256005034175 -2.05404308366200
-1.08433802738911 -0.683985277659919 -0.551740543547730
7.997466765147372E-002 -5.315461491765706E-002 -0.599162815282739
-2.14456711729105 0.124881649191548 -1.07269891005900
-1.02087948208656 0.861695465958254 1.75514533301222
-0.421137280025903 -0.247606720450327 -0.710973228829039
-0.124187740471839 -3.156314184421805E-003 -0.911526553493854
-2.15162016034386 0.892984999799063 1.41464132176742
-0.164569223407302 0.225997784208056 0.368900882220016
-0.294960752135838 -0.517913674125968 -0.845693571918265
-1.05401104954560 -1.74828752665941 -0.625955479177114
-0.704280646364168 -0.264874692395519 -1.50451527417776
-0.255443965720334 -0.623116752728878 2.64119638789566
-0.697100857192991 0.839342952511505 1.27746302037435
-0.450383321175980 0.130076643468895 0.366954347428538
-0.455040666055031 1.03685195521305 -1.46315928230880
0.862661457986008 -0.498060409226334 0.635068507275082
0.678814916976113 0.758760413008687 1.61113869643951
-0.224729475250697 -0.475070197905298 -0.262271966294285
1.39477816173125 0.703287849917237 -1.57378158945161
-0.107186617232889 1.08393145427110 -0.340230901416049
-4.792313924066616E-002 -0.867709955812218 2.01068218901754
0.740447256261101 0.798145670582441 1.59952594456560
-0.827661050678039 -1.24955324768131 0.480332250667328
1.01371284733019 -1.42729003479004 1.01122433490749
0.310963648306200 0.460305532724629 -0.947265660068656
-0.359170411340409 -0.109365749658977 0.231506598632877
0.947505322641013 -0.536566220473867 -0.822065262559297
1.17989233062354 0.659537891452554 1.07368874455167
-1.42029587040836 -0.729759202203002 0.374507885872616
0.931904442545393 1.52560734699526 1.19505370168210
-0.203889826118394 0.848936564918545 -0.502177027318767
1.35873754980811 0.978114656642191 -0.822856486472641
0.638822457226623 0.505042091083232 0.492736273304612
5.988665293402406E-002 1.34157331679992 7.435308520969404E-002
0.210022966264242 0.313796880137776 1.77325595441174
1.28135778773696 -1.34366834082270 2.56351162651259
-0.608557119779482 -0.229868606158024 -0.186275222579144
-1.28126496570209 -0.330025653642113 -1.31589286362727
0.449394730370488 -0.935078900135294 0.296476111294710
-0.603722193156945 -0.656603658450502 -1.35289576903529
-0.293439200875792 6.074692820955239E-002 2.16177724766784
2.01764168850029 1.68651243278900 -0.628746207222327
-2.073181730215077E-002 0.573679514765588 -0.462150316760560
-0.426530438575012 0.464569571179870 -0.276618122945134
0.855609802338675 -0.859673130699129 -0.846749324036103
-0.247029405313715 -0.565115707094868 0.319556137763950
0.852598267781131 -1.01094314520156 0.210146183681386
0.150861748837514 0.525765243624057 -1.58556044399131
0.150601265513473 8.714832235085714E-002 0.679113586294106
1.79180518974345 1.01398737242961 0.736682576832517
-1.02604007088303 0.697481954228650 -1.17213687632428
-0.399085097296810 9.838056712448205E-002 -0.589337361866478
0.329772441566936 -0.891155532288218 0.449752729174860
-0.206739940626809 1.20272781281446 -0.107889071532334
0.937753642621278 -1.30629774388092 0.401696557421796
-0.428764858192801 2.21394257839128 -0.282682024989585
0.794527503901326 0.344627649758372 -1.01666644528007
9.530691151546816E-002 -0.684949349605535 2.14309557998577
-1.20820072998694 0.844076395454785 -0.469572648989949
0.153762612088266 -0.237693922207130 -0.318095591029071
1.29250941326519 0.403057752248335 -0.598830909271446
1.34857998422267 1.56616568310025 1.16047866374420
0.658534580824001 -0.636795790266887 -1.12130146369503
0.548523593042004 -1.41749843309648 -1.61312616860319
-0.403445343305283 0.143451982529743 0.564080168086314
9.706024055507126E-002 -0.188734858926604 0.354064395402216
0.270147053775025 0.484136186588094 0.217576763647230
-0.307630172281874 0.699547274529705 1.20275276820196
-1.27008453090463 -1.53353726233885 -0.915795323737632
-1.06070832714236 0.510057403890223 0.138012259917820
-1.07868710449919 1.13386285613126 3.337162349655626E-002
2.11185252101379 -1.04321004373538 0.288456548542473
-0.508727851063639 -8.657725952010191E-002 -0.242433508301330
-0.413102531605428 -1.60621404503551 0.302851869191142
-0.748690517247587 0.998251867866574 -0.816014777205773
0.875401748707387 -1.33371679329186 0.249890602217282
-1.01592309631053 -0.769531050960770 -0.136220320542652
0.167948337877144 0.651378931918191 -9.265968304573112E-002
0.754755038682411 -1.08661539608351 -0.181050602063263
-0.525958407715462 0.168077527132991 -1.56534961250856
-0.375682880089999 1.26939299896099 -1.21506015980528
-0.728424902529500 -0.485042804949484 -1.32001427620381
-1.40018391238344 1.69926084867543 -1.04004625763893
6.017741686360081E-002 -1.11175881819723 -1.15672885202456
-2.245606930427335E-002 0.818650258061351 -0.307639484449691
0.871711927970362 0.695715166377170 1.15905610913150
-0.181180776540742 -0.578579839951571 6.383859559931056E-002
-0.587824183815318 -8.506884501238184E-002 -0.318017810837818
-0.385446218227443 -1.44827066611562 2.58245313388543
1.08628963149029 -0.148929935467733 1.16244001292742
-0.437437768899852 0.284918936121433 1.30650688441466
0.791683746836400 -0.884239754707398 -1.75870738848266
-1.98969293450159 1.94471908873960 -1.59333835182580
0.490373421950473 -0.428607930909286 -0.287449225871579
9.500099217158867E-002 -0.692499600308567 -0.558466910011228
-0.374927236609738 0.919113895662821 7.881650829682103E-002
-0.301590047235451 0.146990746533852 0.946029602362309
0.724096396935294 1.04139111174494 -1.12675252878368
0.365166675725797 -0.331547682639966 -9.517662638669468E-002
-0.614458075496683 0.476143129757788 -0.112122896900401
0.878642327390865 -1.28327965181191 1.08438432731283
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.1354999793142 -18.7301995051251 -11.2385664010417
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.157242428581855 23.3771265330876 -7.11955720055698
**************************************************
Configuration num. 575
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.134068541390621
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02578996393128 0.324237588388020 4.684013396094922E-002
0.829506452583440 9.01502701988502 -5.658387100518247E-002
6.288274909529816E-002 6.815484569581577E-002 10.6404965761617
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79846549218175 4.01336629807167 10.5611282148238
1.36466382812600 1.71545735609565 1.26606719797728
3.62240970856684 3.87603755979658 2.62101212474425
1.50048962915141 1.77889278133777 3.90155703086252
3.88846595622284 4.15426369505507 5.17448657233594
1.59909868988113 1.88686998039706 6.60753348465704
3.75371073653623 3.88206115405137 7.86727080483950
1.42344762113838 1.79267031421824 9.25665512837411
4.55058442234398 8.85492922077781 10.3993628804827
1.77235612519131 6.15742131481810 1.20836869492504
4.00326037098530 8.29082240307240 2.49971978113940
1.80553760786618 6.18567490922758 3.76706792953888
4.68069618462551 8.74459712301828 5.07121328848438
1.88375785115023 6.23823246757431 6.32934713268687
3.96569818367012 8.30060010237330 7.83574705114794
1.91942219977893 6.19810840279798 9.22550842694497
8.63162251589848 4.65066641267511 10.5712772649252
5.86767682996962 2.27552478998014 1.37912101943035
8.16033273033182 4.11780890250552 2.62272873075039
6.03497842903924 1.84523950767634 3.92804744222896
8.67814488521189 4.57115993535066 5.20347576002450
5.91096143620157 1.97637257799774 6.47996695526411
8.04437552115194 3.96189817768110 7.83647650662648
5.95545407314622 1.96586480826476 9.21077878572773
9.26488336611136 9.00516252358443 10.4068183354592
5.88299679044460 6.09013163082570 1.00358425645122
9.12334354686338 8.92347353885882 2.62598428151438
6.81718235107944 6.85664146793549 3.58908634598923
9.26554919900473 9.10271900788086 5.21242843976879
6.10977423057305 6.16613822278806 6.15501894957197
9.07844876979826 8.71863129101783 7.76262315067512
6.74676810997669 6.59023770939986 8.94537063426137
0.670973774764445 0.922881430268416 5.28198296665339
2.79926895618848 4.68890062405285 1.19142435173129
4.35535952043671 2.96570405119092 1.18289274088666
2.24759012240971 2.50186229102478 10.5595055199354
0.670892068384227 0.972640348329519 2.60466616086325
2.87024296767250 4.68170711005467 3.98759478049992
4.49697046267408 3.04901423232960 3.95347195781555
2.28464411159810 2.57838198382617 2.58108032561856
0.540003678983593 0.902749989192370 10.5813075508685
2.83144121928185 4.72641430545888 6.43652956440866
4.57162077098743 3.01563363210809 6.50229120351918
2.34895624270013 2.51785621967409 5.24286508953948
0.723284251069747 1.34573496778110 7.87298958833521
2.75156422065105 4.64392483380590 9.20983936957596
4.55389226832598 3.14006304907588 9.26697753160515
2.48644264558279 2.74801689972302 7.90195105353155
0.842538025128821 5.41409626270894 5.10923589377909
2.75820429141910 0.406256127694953 1.21985948703747
4.99915645197949 7.66841877159116 1.09428409581105
2.84098126206226 6.82513683834796 10.5217674394721
0.962057036793706 5.65399208700439 2.53530893668213
2.78115812637790 0.388809536817595 3.79346723265399
5.23190592620640 7.77354943576025 3.76634227224927
2.87863742813900 7.00573076996088 2.54040920403637
0.915342029562046 5.34010681394663 10.5738868166417
2.84386548480617 0.417145543213003 6.60742989349664
4.88330370298516 7.64738539773650 6.29590713684682
2.73096440285006 6.90680807216511 5.04107097322266
0.967807626166814 5.52362165435464 7.77303462945958
2.58808245956570 0.359225566807038 9.16947092653229
5.21914330642340 7.79621984780255 9.03213118109273
2.84043954415500 6.93681315069245 7.76918447365992
5.17207232954747 0.859033574904950 5.18389666078706
7.48067753699926 4.83348865337261 1.10057273076421
9.29297953681140 3.45654116306984 1.30936619456523
6.67278662916379 2.57889077580730 10.6091271715779
5.56516302935173 1.07584711254666 2.38059316021755
7.67220004205916 5.27667481474661 3.81992550466937
9.10290302551012 3.53327896752823 3.91337630842015
6.79876452061880 2.98541103150180 2.65258010974738
4.96902237264322 0.899110236304320 10.3344119184865
7.53569493606826 5.06240422393159 6.36416100219904
9.21712071603805 3.51980859506642 6.53949878219651
6.65427244475938 2.74609495002398 5.15347233642409
5.30588542918537 1.14755559876995 7.90412165191289
7.67282661484359 5.10525438479246 9.07747075088717
9.15536429671660 3.56294435145701 9.26364779327884
6.77081307689822 2.89934785055950 7.86722549056097
5.14659371605908 5.24131368610715 5.27874357809435
7.71153462229771 8.78367138211951 0.417474657098374
0.898058047463965 7.77454859310363 1.12503418646220
6.97417667581447 6.83208479708229 10.5004096433504
5.99395009070892 5.99218736823520 2.48682555911107
7.36791392745583 0.752357319222038 4.02230702132921
0.885862467387081 7.85165945895453 3.85028377765079
7.81864856520723 7.76934722065116 2.63713242223559
4.97102927780625 5.13116957922500 7.048893094344641E-002
7.55456893331605 0.717585123178422 6.57814031420455
9.51944467156069 7.75939091002230 6.28400258969081
7.07431178030116 7.11781395574138 5.26590098476193
5.91209857031151 5.94447676527504 7.70076379505511
7.63267814014218 0.732376789808269 9.09113042658202
9.60749570754178 7.70510647212934 9.40123902018533
7.69024459047289 7.56388932957252 7.93491357810498
6.70684483104501 9.20168146837623 8.171974728559862E-002
1.19292788255449 4.54081476920209 7.79255900756355
7.62036114794030 0.954233915533982 1.87476344444276
1.50808663004845 8.46831025518262 7.77834456631132
4.67467879886528 4.81356933849285 2.61330975758419
4.56977772558816 5.12131082597215 7.89113306015429
7.61178712346600 8.22111717999206 1.37822362446319
7.07226428476615 7.99000418814962 7.34949197967789
==================================================
Total energy (eV)
--------------------------------------------------
-740.744537039649
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.757797096591592 1.81616732788517 -0.875523022401159
1.43325271784991 1.50727461524054 -0.486102449964189
-0.886346087098793 -0.805401682005903 -0.473443940102959
0.827225387624776 0.123857020564863 1.05208587832359
1.43857731177503 -1.61420204790185 2.01684529546263
0.914903019622143 -0.122441892464981 -0.105155343246443
1.907640875211747E-002 1.11502256801275 -0.193555174607977
0.680306073820417 1.93682054434862 -0.371296673209219
-0.492936266266722 -1.34165993745250 0.307486908405066
2.37310152321965 1.08411874013632 -2.64646169705018
0.372903937093398 -1.22423209279760 -1.56322836054511
2.91538866849077 1.58450650052138 3.51552496159791
-0.613419575496917 1.89383145278455 1.08076241394785
0.361166525912619 -0.334716128800327 0.684543285876597
0.743621487777810 -1.03259554377128 -1.95016478475190
0.341840055748907 -2.812955722412596E-002 0.405791719527642
2.48667686418944 -2.03069544143907 -1.73436306202026
-0.235926215438910 0.925770268788970 -8.820069518641234E-002
-0.706770598094690 -1.01118235708260 -2.11480592063915
-1.07177670937268 0.339269243591544 -1.15763736364181
-0.429211063840703 0.389952052524666 0.189211586612425
-0.102282711474635 -0.680623523230421 1.31159713154609
0.869020722268659 3.039975841424911E-002 -0.581825894918520
-0.996129995296698 -0.728514979993225 -1.03286814474895
0.149502987816263 -1.09942810895337 -0.339679025352636
-0.761944387420989 0.279309406343499 -6.48371964065239
-0.522232257697393 1.09264906460365 -1.19603885239459
0.318826977061953 0.113873231842381 0.996047539939658
-9.305045427949426E-003 0.588007591779724 0.103766694919518
-1.24413850437273 -0.791827918709388 -0.729939570742742
0.918723824268193 0.547358576876819 1.20112879681368
-1.67932519304275 -0.473443648444515 -0.385763876784214
0.133499186283705 0.352915842385044 -0.809842142610716
1.861652195857275E-002 -0.810734079822861 1.20435021919078
0.626990110801261 -0.432753514511858 0.916431006774915
0.218373055417285 -0.233537296323797 -0.319492727110308
-0.649450437900326 -0.809176586813187 1.00186436310360
-1.25097106603864 1.06342335943681 -2.50569930087672
0.187937247692569 -0.948984946584438 -0.786617917352158
0.424269590115661 0.166284346456462 0.342719023186350
0.403264893807723 1.12008647057814 -0.199620446801259
0.585057739983353 3.446175405975486E-002 -0.217354270373178
-1.26775998181422 1.77352587911186 -9.963090105740213E-002
-0.949306940785976 -0.293325088047259 -1.18127435647359
-0.961971465561013 -0.111481464676486 -0.102828155512151
1.17960982170474 0.763097799078212 1.07735117916321
0.768745147525080 -0.532240078954763 0.398402771711418
-1.23899415090189 -1.62058622619862 -0.517625801846513
-0.172445133305631 1.924258211435904E-002 -0.506054909592169
-0.458482001926402 -0.757676960372570 0.267287585539659
-0.462075773635969 0.751734594144295 -0.102578027249463
-1.26994486448265 0.301388468878409 -0.729140212872673
-2.13679666494575 -1.55073046302193 -0.818139838516847
0.691825635290493 -0.704717449627824 1.59449193338571
-0.575544545601539 0.958593319368123 -1.01386770472536
0.263217664409199 0.121408515895150 -0.422820059457175
-1.25260711419943 1.09771274085757 0.110111261645181
-0.844963232704717 0.686808254952842 -0.346447682269510
1.49978421965001 -1.15931775365517 1.48804489578036
-0.727072642605381 -0.352652933894089 0.636582047790391
0.346997448895737 -0.670884345090107 0.274248325038409
1.22824574604491 -1.29130976625913 0.886286057672505
-2.20451810412206 1.04875389083833 -8.879511113600630E-002
0.316248295261768 0.829815186899112 0.718952494581999
-0.666916399737828 -0.245729088309413 0.109625236961444
-0.176553354106501 0.230367957200764 1.58233839298469
-2.21856104266128 0.587254305247961 0.506482391396701
0.840047400057695 0.102944457515952 -0.305194663890154
-1.61877264674336 -0.586541520294324 2.04409486326887
1.26413929841679 -0.645631787811010 -2.810995391974994E-002
0.786657959237622 -1.20888334766847 0.539040816933675
0.737632282033470 0.963800406271040 -0.667822203054972
0.916478175123773 0.233124008710610 0.728692116905830
1.20705076278035 -1.67685986098858 0.885606892743385
-0.763972575069001 0.969516747622048 0.313935822908011
0.409864929176929 -3.858539070641916E-003 2.01287720251848
0.588736174530035 -0.550988186053578 -1.56186534745649
-0.345698042305475 1.00587029550280 0.274640386666263
-3.832241514102057E-002 -0.962902659757994 0.151585819506870
0.939683331291434 0.708529751015220 0.243655835963847
-0.258438303685556 -4.360027013355389E-002 -0.761628483513979
-1.41356538117473 -0.485229918307064 1.32532871830934
-1.03829004856232 0.311330957925480 1.34222464529357
-0.492289148363954 -0.386356080690077 0.666782443158241
0.360544556179703 0.374275374713569 4.10400542309204
2.46703273618978 -1.34433450029940 1.19052701633601
-0.280330141629320 -0.238713493580777 0.103309356835569
-0.807824392725341 -0.883906402636957 -0.115173923936977
0.374882224250272 -4.564491639584208E-002 -0.206356912572054
-1.03727983938130 -0.265639359064672 -0.123323524292820
0.533263955603712 0.400707584786871 -0.206834639928365
0.218865455929136 1.03160297444816 -2.35435577984718
0.734447438977683 1.03925559045617 2.04049659534600
-0.278919814446431 0.285379918382031 0.268703865890445
0.569054100820888 -4.734345902503760E-002 -0.447331219392719
0.802066186302681 0.427376670542959 0.651067809947514
0.926951217335868 -0.411224322124715 -9.206491167799524E-002
0.107985169866405 0.817386144225303 -0.112967683552734
1.17708921304659 -0.291781718813146 -2.399462590042543E-002
-0.915362167059288 0.246372780522383 -6.031092925033308E-002
-5.135745363662124E-002 4.071290152451707E-002 -0.330398881667191
-1.12905463719954 -1.79249896613463 0.102749599552578
-0.303700921838742 0.511699441088604 -1.17598819936375
-1.26420408824016 0.968745373136762 -1.09520176123451
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-36.6484408623280 -18.5510415119817 10.6599563455231
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.97220242665820 18.6255260405331 1.42274109038009
**************************************************
Configuration num. 576
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.134068541390621
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01700029182486 0.326624926655062 3.982784999358796E-002
0.828569859937631 9.00413460382409 -4.417391122421969E-002
6.295026487428838E-002 6.822802200514209E-002 10.6519210355805
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79571187490283 4.00901285571408 10.5733768655428
1.35554298749063 1.79782942805911 1.27043490973193
3.63964163204455 3.83812561847230 2.59599229893393
1.53346875111484 1.79013658832902 3.97536671015602
3.91804175915556 4.08463624038433 5.23492174330386
1.54611238805564 1.84913363607241 6.50336772916380
3.62378079924200 3.84514697286013 7.86779030055823
1.36379261542835 1.89165664230740 9.19277305036854
4.52874271767061 8.86071111233104 10.4293823181533
1.79587614960204 6.21564183024976 1.16523179862322
4.01389195240170 8.28154463926980 2.40122197052964
1.84799540815815 6.22048827191944 3.81451137468540
4.69527270398480 8.73017786903242 5.11341541159391
1.89042051898426 6.21957728106859 6.32969951263955
3.94355515729830 8.26941866404663 7.84508781388914
1.97570825199157 6.25778294062266 9.19104528236965
8.68039274788637 4.60575588423553 10.4959839708413
5.86987171317575 2.27145331610459 1.29519869797613
8.13876655572722 4.02145729765949 2.52150128069858
6.02391901533721 1.90062562426694 3.85470179127186
8.68025788334695 4.54432542417220 5.19873034744721
5.91734043639677 2.00465628889681 6.59495620973156
8.07961900437006 3.98803901759869 7.88033900646144
5.92601264204992 1.91141963591549 9.22624857623768
9.26034238460504 9.01847584366573 10.4270488475720
5.87709727362941 6.05702446344371 0.900976879190027
9.08427802766660 8.99870892564653 2.60179842324664
6.88756402635730 6.89625092621572 3.66340270690327
9.22061657354228 9.10627456546198 5.21596472501023
6.12253414884326 6.14763969748397 6.20128766108867
9.15278909895746 8.73103646844749 7.84796941180115
6.65323377003874 6.61721488486870 8.93761721545254
0.680390156655385 0.963914038966695 5.27358318977833
2.72807731355102 4.61935480878009 1.18094233251778
4.40313764567875 2.93330968926684 1.21604427605202
2.26681897732014 2.42134276619704 10.5283949216689
0.659675854325103 0.924159490222638 2.66197560881540
2.80701433485115 4.76176131874840 3.86430277582880
4.41888777347911 3.02093539994606 3.85498504858952
2.26168984958057 2.60413886596691 2.59730740268021
0.530973201681568 0.952713778462337 10.5721785156720
2.82579518520179 4.71217444657280 6.43763024298361
4.45394429204926 3.07380511924704 6.53080916435467
2.38667967286413 2.57320672167625 5.24300911976412
0.681415090656802 1.35588826571861 7.85103536397058
2.83958658514768 4.74567889348802 9.35133197464309
4.53281125484508 3.05585376139370 9.31732097297737
2.51873142444589 2.56893216602232 7.88824204135147
0.843531466174718 5.39895608076183 5.18235200341915
2.67763861867107 0.375452423013988 1.17914852792501
4.90128695370153 7.65083193467467 1.05385554393414
2.73024072357100 6.90685276646771 10.4917055049505
0.889228332085308 5.54852123731223 2.54176620037004
2.79685281841224 0.327997676679843 3.89933311482756
5.18992378616301 7.80127085886782 3.67819874855872
2.92041039791693 6.98225197369259 2.58757309943286
0.780592459315897 5.45577329626702 10.5970437106975
2.79705497642873 0.343564511310337 6.64091004057948
5.07636816969370 7.59756892217734 6.47640563606545
2.72590808933891 6.89000089646440 5.08764464924547
0.927586977798075 5.48648389889458 7.77987316580751
2.56411478891870 0.267862783145457 9.20097241333615
5.02975383687714 7.87379805950708 9.09237853323069
2.77116522443855 7.01185884007407 7.89271191236348
5.21078487794076 0.842777494299311 5.17842505655522
7.48066707682895 4.80339320538083 1.11101946348604
9.12807475970810 3.35882901749848 1.27103081884341
6.66246780363851 2.69400004567031 10.5975149219068
5.48713168021030 1.08002570876265 2.48678614840353
7.80535822219633 5.22021963791087 3.81932570896056
9.16461147927652 3.41572037812715 3.96796655464054
6.86356410343367 2.95220123351389 2.62641203596614
5.05129785594453 0.953987858534307 10.4620317752735
7.58130302606695 5.00000214177222 6.50471363081784
9.24660195629838 3.53433166339752 6.59232530928239
6.70695433993923 2.66571447176850 5.27131390571047
5.31449461653927 1.13812578803534 7.84745845970653
7.73029353572447 5.22312347877086 9.12849450272705
9.06981408866227 3.51031816512030 9.24768664116574
6.85582451554947 2.91098167628809 7.85797651793726
5.11652961697433 5.19977745713337 5.33573534379893
7.65199408255072 8.73068230040673 0.438128240446782
0.839856369926634 7.76592250189950 1.11368208263678
6.85169249377863 6.88898042289423 10.4668883303265
6.02363108003062 6.03788960305274 2.51735863593118
7.59606648961823 0.790803898078792 3.99896915756404
0.857482661198796 7.81219716005891 3.85533531541258
7.75524467128775 7.80164166562426 2.62126338838143
4.99755688306792 5.04668256289904 0.122129448345514
7.45446156446780 0.663440805162078 6.61339091113249
9.54624168324399 7.78078868547750 6.27884477492507
7.12519259385907 7.18913321632150 5.29813177313425
5.92306363172376 5.85217325681462 7.83021834969225
7.51275914366729 0.659458909744712 9.19930259487280
9.62926151154651 7.72220991305060 9.28996102053675
7.70342090437169 7.58294747343335 7.96844494148536
6.79875599743942 9.04047942898111 5.681248481769671E-002
1.02671824108656 4.59587542663947 7.43499530923053
7.79301573204358 0.998607925091636 1.73732153606631
1.48906397544614 8.56501179852091 7.90727239734685
4.65596566189797 4.80207683728256 2.50576123120063
4.41823675315268 5.03585469501368 7.95920871614320
7.51026770777808 8.22106925458998 1.27638202072704
7.36449177181103 7.70805072536957 7.10540943492414
==================================================
Total energy (eV)
--------------------------------------------------
-740.302518664266
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.261780398684800 0.823285110108470 0.317273472219862
0.730085295803447 -0.998828753044324 0.623231815875888
-2.28445886827656 1.35009487238693 -0.685975400276654
-8.122135585774601E-002 -0.408864385968209 -2.20229934738151
-1.41508434090405 -0.223043774403541 -1.69955557987358
0.455296288931722 -0.156162401062141 2.67427506931276
1.12405856316467 0.914434709657296 1.03623466211027
1.99566574617596 -0.768225967487833 0.844051149314433
-0.623709073727879 0.282618738158885 -0.502733776803217
-0.575524481553479 -1.38056759625469 1.07840388984370
-0.189738035313497 -0.870976515962541 1.92026542090367
-0.360809802599053 -0.320506942978629 -1.18234045237422
0.341517648952407 0.698438311875440 0.106532132498861
-1.03404566684247 -0.211487230562670 1.14245130848427
0.621127876539085 -2.695656521805562E-002 -3.013654290790830E-002
-1.71188501086763 -1.47457027457092 1.14368773904945
-0.756433606273835 0.695415327422915 1.71462844058904
-0.602351063217057 -2.20628221267712 2.59853193506686
1.15545753358264 1.73907217083172 0.952170294475350
-8.379729866158492E-002 -0.307530442543210 2.72980968523611
0.139330822770791 -1.564847358382654E-002 -0.312878690809518
0.365523585156208 -0.735573082717229 -1.84380926651817
-0.218297834564761 1.05770782956215 -0.809876618017776
-0.510176131156224 -1.429697690171025E-002 -0.230588980487105
0.455255939750447 -1.67012239584873 0.529823983637308
0.704242707070608 0.506322648344919 3.15539595647919
1.42898472167151 -1.71140391033806 0.272785649986939
-1.13836474056293 -0.963464156075003 -2.78360879977771
1.30125531663458 -0.374017391733302 1.24779937295833
-1.33464552027275 -1.31546832650724 0.917055792712227
-2.95993351045719 -5.583027661325143E-002 -0.476372655052800
1.44712903525451 1.28225584653594 0.457607709777394
-2.795455934133844E-002 -0.337813679228895 0.469990099197660
0.814330010555607 -0.351383852963230 0.125757277525279
-1.53045001833275 0.478810201572107 5.717422258246906E-002
9.547594696930497E-003 1.64481729459493 -2.941762541653587E-002
1.00533954994916 0.626967716636180 -0.573667873192646
1.83891245515531 -1.36644908506224 1.07317706181296
1.86538220786225 -0.821671714468428 2.20392329059624
0.144457549741644 -0.772189449441936 -0.355336388906253
-0.511853692322169 0.357774577534484 -0.498271109375615
-0.281914997076148 0.448258171527430 0.446859748403936
1.74731548848199 -0.755233677313953 -0.458477097307796
-0.936018770857531 -0.864623196300744 -0.473519674729115
-1.28930834091506 2.960637219708860E-003 -1.04218340759099
-0.651433957393923 -0.808635854522664 -1.30006800123311
-3.783664347100344E-002 0.561358429192366 -0.748862694756431
-1.29104299693327 0.740234489147098 0.466864617758651
-0.221417603342753 -4.171705942654990E-002 -0.598870100283143
3.431602614697710E-002 1.209809052066351E-002 0.975931815993742
0.474660133732210 9.811951353475652E-002 -0.539018929124048
0.503843675360940 0.262394465590370 0.819154386340184
1.31696661500910 1.70064239322335 -0.769984619209631
-0.778448952778895 0.868623940785584 -0.118008342499769
0.904707415378154 0.409409282323897 1.69589675825528
-0.665446215804439 0.359903444264083 -1.75955242911534
0.472280997278226 2.411358436291691E-002 -0.335316698707350
-2.909666341612157E-003 0.228127817581840 -1.78148269794130
-0.911325855405879 0.977439493386592 -0.944246121060689
0.678644785169006 0.470383368240996 1.20408657356099
1.14351829083137 2.03107237851806 0.131611065509006
-0.550933746330371 1.39692294595891 0.459135119723572
2.19135667384951 -1.76669192750968 -0.515259908166437
0.857341442247493 -0.465105439520684 -2.03438094380850
-1.04600220786156 9.308714674114206E-002 0.286726997473803
0.229030727791540 0.880412963306970 -0.789466299094744
0.687510231093129 -1.881860579927003E-002 -0.352557890757319
1.52450274775651 -0.445413472695141 -1.76649783019705
0.154693819476301 1.03742397022570 -1.00743916597042
-0.647532881774710 -0.192904384038871 0.498127454173661
-0.452224267038966 -1.174295278377595E-002 -0.344751905329887
-1.24093221726965 -0.387667616478178 -0.227371250915986
-1.47024352834071 -0.866763155133582 -0.418520905738127
9.207177403498848E-002 0.340151950743434 -1.66677608584572
3.101398215231269E-002 0.772482581971028 -0.260848381620674
-0.855932745313715 0.614940754074234 -0.985043608600799
-0.133321438997924 -0.233922723463959 1.17734156925929
0.271836933224446 -1.31846149342168 -0.369723690802659
1.34901230388317 -0.805607649295125 0.464359905647345
-0.998610882183122 -0.531930116675314 1.09780958879081
1.45662986864673 1.16264515045894 -0.327843333836244
2.31740417241387 -0.247399241587988 0.330299950870200
-0.660746399218604 0.616075456817833 1.13520778421112
0.107252586595813 -3.945144177008103E-002 0.668489337549214
0.536561013083728 0.171841982842008 -0.465754984359890
-2.72483075268449 1.64886292532559 0.261714649529041
0.191557154585975 -0.715122161296384 -1.456167688307901E-003
0.556771792176518 0.406749751983493 0.553427866790653
-0.881567300446140 -0.534001579582134 -1.55810203879641
0.854560824346111 -0.465371580770540 -0.486751759561746
0.868159960173363 0.799746466416283 1.23814005634744
-0.733992915401035 -1.20347034874773 -0.997902612513895
-1.30821948535900 -0.247075436152462 -2.53729651718277
0.261577245380433 1.46666897638632 -1.37323286785584
-0.131513468157386 0.676088962531014 1.42849319972851
-1.567429158314857E-002 -9.219917970333384E-002 1.85830245383027
-0.947988694873121 0.516264002226093 -0.676528228916672
0.651699661504293 -1.41733167382405 0.134645491387297
-0.337677501903912 0.484819847956078 -0.443268021224866
1.10946678535973 0.304915789612738 -0.719999860174143
0.225911889916842 0.241641659790347 -0.120172835020702
-0.102969996392079 -0.875050717563311 -0.180665384365530
-0.168658073035335 -0.717850801276766 1.19956119357534
-1.03898653789633 0.649729176453070 -2.22435979241312
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.9671972113565 -8.14886224375906 -13.1691231548079
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.16283952837895 5.37814028143181 3.59786397737394
**************************************************
Configuration num. 577
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.134068541390621
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01240371110812 0.330314647419084 4.422593394258140E-002
0.827107101496852 8.98656286557230 -1.510157534961123E-002
6.304842994782943E-002 6.833441724924766E-002 10.6685317140883
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77970822242529 3.93255676322912 10.6437780390020
1.34986756756400 1.70601885202390 1.25680535157067
3.51968550415906 3.88466929790544 2.61900890409130
1.58205227296880 1.70304314993992 3.87379890140611
3.83882880812318 3.97501528119416 5.18464374916076
1.52071173486649 1.76149103984070 6.61995419641558
3.62224722580042 3.92592146379510 8.00024519992069
1.44728348876627 1.88894404627421 9.23439766075733
4.50030883745456 8.81049243951192 10.5039156617104
1.80686515079703 6.15810779716138 1.15570435409779
3.98618118385736 8.21654531380698 2.49723327138203
1.83834425610907 6.23491680268412 3.82655034570927
4.73989382267759 8.70705372871500 5.16870408852256
1.83675693676198 6.21363320070482 6.39685888153417
3.93118225698614 8.23279865983972 7.82405674394187
1.87465213938535 6.21230589691832 9.25129728359490
8.67166631505450 4.62606372721243 10.5442584091234
5.85320953241909 2.17287228747504 1.36779652728679
8.13336061659622 4.01834960593673 2.54168000987828
6.01105015454651 1.86758790295671 3.97524518350250
8.73761016031046 4.46754675371331 5.13714457823212
5.91102133260043 1.98095624789975 6.57799643019288
8.05010418108073 4.00887482832372 7.84722396122265
5.83896189925785 1.92492831726448 9.22687366960282
9.21094689622471 8.95196539495754 10.4368404658902
5.79497785595313 5.97952419405818 0.921942760466194
9.09439116926805 8.97211932538537 2.59296946157317
6.84453440792552 6.86618902682795 3.60992364907894
9.23266796654043 9.05723852439029 5.27160835183308
6.09448032944195 6.05874019554121 6.21444171303552
9.06907715839739 8.80140100126574 7.82415280676472
6.62555508496984 6.67267264534355 8.93741415435471
0.661269672517969 0.888474547705433 5.28676492707235
2.67190883717801 4.64638638441755 1.18087176202262
4.32840214505191 2.94708152209304 1.29036984070850
2.29487621986142 2.55743805021172 10.5513783682366
0.702600594929944 0.891367886699139 2.65050382354396
2.87827053818982 4.69416510680104 3.97267150556334
4.50000579166423 3.03651538827513 3.94205356545338
2.28309938372703 2.52696914566631 2.54393671129466
0.504511732971773 0.937680549262113 10.5261302037062
2.85931914566212 4.80260494747349 6.47454375152135
4.49870745930239 3.10261072951220 6.57888845131821
2.34724170837067 2.52142880758228 5.20452846390675
0.507128881827750 1.39156761082439 7.83822544435262
2.78751990239784 4.68876831792006 9.31867601680512
4.51386793872759 3.08165879616932 9.32175711859374
2.35794073129181 2.62728638592043 7.94811201437908
0.895617563869189 5.41874142246008 5.10592256573333
2.63324721790212 0.367897713010809 1.26451604484502
4.88387972058864 7.61756810048499 1.06414234663151
2.71927637834336 6.95206478949160 10.5225610470395
1.03720105688733 5.57258272831276 2.49677085961762
2.75015773234585 0.334764059398189 3.95517100499183
5.28763487142830 7.85100278003816 3.74758371582208
2.94795617904057 6.93197186029694 2.47110524576964
0.702718123635525 5.61296918869141 10.6069236332530
2.74727763053040 0.358448739475149 6.52468162198745
5.08527157580565 7.66490534671460 6.52227467531650
2.76624575736607 6.93161230054887 5.16008118629220
0.986365024362368 5.62611318796541 7.76767853345156
2.53821382236914 0.406223097843809 9.21117029615108
5.05106124327115 7.84094503464903 9.04239980452489
2.75760522965231 7.00714867573248 7.81499536998947
5.19198668675144 0.841445965049900 5.19269586458257
7.56531400450557 4.88801109249072 1.12449931820755
9.15817011060417 3.36599063176909 1.35405903036496
6.72201388512463 2.61374973764549 10.5461360261664
5.41691314096983 1.20065628068974 2.55003095494369
7.80146865925690 5.11679062039741 3.80020275399897
9.15349832578406 3.26384080277568 3.98098491485155
6.84140044589668 2.98239516728201 2.60345143902088
4.93291501369287 0.918374643004511 10.4621488478962
7.56936959248576 5.07795136132682 6.48149281249005
9.25797392392280 3.62119347187089 6.55428857029697
6.58900442236504 2.71049290089780 5.26908958369862
5.22129014451926 1.09660486821314 7.83922129171680
7.70771950405210 5.22168547631558 9.11307019997807
9.15857467205075 3.51293900975452 9.32792147005185
6.81372968009553 2.85136110170519 7.91311794319564
5.20528447100888 5.15008245642323 5.21210127621705
7.64738084882798 8.64543724154891 0.483331801314556
0.799249306029605 7.77179876624420 1.23512823307440
6.77987328054791 6.88016383063566 10.5283591800996
6.07043420082345 6.08001769870685 2.50466898530418
7.44668168495956 0.832991378372520 3.97905646428497
0.771175922529505 7.71611523274038 3.81527453039168
7.66327193210582 7.92065057079389 2.63835596455583
5.00655428748079 4.99669068743988 7.354295204959342E-002
7.39007393174218 0.526860374620379 6.56884525062673
9.63250486056127 7.80105849168139 6.34337641481005
7.08223400909321 7.05993746342382 5.18693429203716
5.87001618375962 5.86974346665349 7.83755740734110
7.49181771364795 0.784751552756404 9.15131487837433
9.64646266202209 7.89539310636714 9.31269793228206
7.66186411157466 7.63215904383924 8.04716884870818
6.78122973903671 8.96351834293935 7.132628813075180E-002
1.17519289343432 4.64911063629581 7.74517373542492
7.70274232674695 1.10666343515735 1.68257604241112
1.54745344134023 8.52983050389562 7.77054883329998
4.70293703255656 4.72795222833222 2.39734481346405
4.58380145225221 4.99781102145908 8.00896653374140
7.56509009300889 8.10976873642809 1.48396551148481
7.97233308923204 6.88572728753192 7.39188440400119
==================================================
Total energy (eV)
--------------------------------------------------
-740.816270347630
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.748666937622293 0.666117544484712 -0.101232950351095
0.625656345384422 0.345921524460305 -0.586433156076450
1.35814587779815 -0.574464898243485 -0.394161721305296
-0.629476264635883 0.237090984475610 2.20677626649470
1.17369893208826 0.854139448459209 2.52353045992343
1.07271394990219 0.574679995940812 -2.37035656525014
1.49181033643698 -0.482937870404996 -2.78610138874817
-1.10512312651738 -1.47178572927764 -0.853848469801368
-1.30196753133731 0.103248474627339 -1.45939845113528
0.220363265949717 1.25253374655402 0.689767168157772
1.00127681751240 0.453885814389983 0.794175654826189
1.19266625260404 0.304436176799445 0.477196822636275
-0.742072197955768 0.973928360624855 0.287603320007613
2.52022706747590 1.26550168073672 -1.91597875683395
0.409041667820402 1.03792077770996 -0.671501401507707
0.446601072746593 1.85930560229635 0.318009219938913
-0.257579752784692 -0.306117259074187 0.340469964242604
0.744155399364849 1.72459465237664 -1.67920928608449
0.448790765580531 -0.197788890941622 0.209624541977773
-0.686553054148853 0.311044278869431 -0.534834247208027
0.107220841997749 1.03648722878082 9.345035266854788E-002
-1.40764502639150 -0.845218870641193 0.460509910479789
-0.342557484129198 -0.654995733442260 5.354151034111070E-002
0.708554835063143 -1.15306755471487 -0.472568333837644
-0.631783119116857 1.97366212816917 1.71183258535627
2.33396130750334 2.66834628993823 2.32095265751380
-0.432915100355993 1.29285705439418 0.391686053491745
-0.138697605421031 0.663086380370689 -0.337171492001873
0.180221780269467 0.587643513082789 -1.57792993927321
-1.00780655693252 0.303023130611938 -1.13710507993783
0.809530526809336 1.24475615256365 1.66548506296897
-0.412050330344869 0.799891541857488 2.49897600134967
-0.252722357699786 6.987659403092819E-002 2.943738197029095E-002
1.59665315919766 -1.03691813650032 -0.480174724329046
0.653072826000089 -0.732203274797999 -1.24646549774467
-0.642245061409146 -0.505501894961087 0.976819534233921
-0.654010409460630 -0.692289320748881 -0.670036990971947
-0.431642770314564 0.629040124973520 -1.26305226570899
-4.533091501079242E-002 -0.605530938108349 -0.667038920718375
0.504801733344065 0.591353963164202 0.515461417213887
0.755242842937461 0.955731322042877 1.00065050120402
8.559184864101546E-002 -1.27507010452550 0.687553740794212
-0.226945377719285 -0.325245838229829 -6.444469319671926E-002
-0.652791964551126 -0.409244408016308 0.928489366238100
0.334800694758871 0.736136016529802 1.51669521196729
-1.13631026632701 0.812072803554163 0.501800853705174
-0.317955415683372 -0.106104016739214 6.242253355066120E-002
1.20608031896749 1.28048797754082 -0.564065589460090
-1.47610154814958 -0.876834116339595 3.206864242470596E-002
0.655336307865791 -0.406789787044806 -0.660915979163420
-0.186822362080687 0.212782806379324 0.416898459510351
-0.294333570121823 -0.928367892044650 -0.410548776678593
-1.14595864976863 0.124803497091691 1.15016903558241
0.629606456449858 -0.955142771346550 -1.30205226339215
-1.48807856576681 0.284139157256133 -8.282021009492310E-002
-0.810187690238489 2.743764368176692E-002 1.08993718428226
0.830533843063835 -1.31092335121336 -1.08375095543656
0.180822625511375 -2.022341246728398E-002 1.21003350625295
-0.418653552937742 -0.169824215055827 -1.38401732620319
-0.936761659078855 -0.550926783330895 -0.927073846112090
-0.904674288815468 -2.10991672356999 1.89177646592812
1.05248688353892 -1.15513684289538 -3.237484816782278E-002
0.178091131427193 -0.221476350636088 1.09431512672016
0.897137306661095 -0.642051780279933 0.845768247880820
-0.798459977604320 0.237818232747575 0.624256741004185
-0.698200851638007 0.310064472702436 -0.124753704981181
0.926159326313017 -8.162594819388025E-002 -1.38817142891599
-1.66623801951193 -0.500753154650291 2.15683387277911
-0.809526496630592 -2.11028245293740 0.256662596418327
0.288225564508207 0.422542724751522 0.340322973592830
-0.494533146508662 1.36927461326110 -0.541148906227247
-1.08356599386511 -0.234936918836053 -0.121981057146896
0.450007372769404 5.266626017004349E-002 9.998653996633014E-002
0.992247070057557 -0.721079287183131 -0.570146256255391
-0.471585144744374 0.101758537648864 0.736154198193398
1.44294544921550 0.885063495830653 0.590229917936000
0.787244915386195 0.800517770707130 0.946523964777125
0.938795629103765 -1.32013825433755 -0.107279329806547
-0.333621433886632 1.14287297217528 -0.258720019082181
0.380752086527060 1.11880983453509 -0.372586847603384
-0.591538485430359 0.464169286406420 0.592722530716475
1.01542132728170 0.560530241642648 -0.486451988433632
-3.345632320106435E-002 0.282168350193534 -1.05749505135165
-0.288439114999930 -1.20579785757690 -1.20621678113615
-1.17678370618778 -1.47894188631625 -1.82811290415807
1.44915494702290 -0.888449771175859 1.32103266313351
0.222609072427993 0.626987881049701 1.31368794408231
0.754955262986060 -0.935330069683098 0.671451262343147
-2.35544860772862 -1.85421302663120 -1.90188823387182
-0.280834979442131 1.69594469068955 -1.04374020592386
-0.960646613812176 -0.795829166502029 -0.133179488581756
-0.195320883908711 -0.298069177430377 1.17983635380399
0.133209847131962 3.901862204417458E-002 -1.80558448297763
7.198896646533538E-002 -0.836907117079067 -0.429640992074415
1.09860909570846 -2.50677280510291 0.284151323154237
0.469275959674313 -1.95603190816275 -2.02870035520814
0.257643853656462 3.290562349084107E-002 6.862980093545075E-002
-0.201675335255389 -6.892756726894655E-003 -0.200382562367678
0.559197500003995 -0.689808133029008 0.632617332526927
-1.21581969021623 0.347822682159443 -0.323780287353695
-0.863466855806074 0.252987992652311 0.477105577054170
-1.26121952631891 -1.06487629313967 0.176370989199249
-0.811844220348793 -0.116013587994655 -0.400295081550242
-0.181236519313377 1.32500668317189 0.596617089841217
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.4994654099137 -4.41411323066544 -18.1122820688394
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.464136583821094 14.2728449916305 1.02999522651969
**************************************************
Configuration num. 578
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.134068541390621
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00610682816933 0.327407116518050 5.287442249602727E-002
0.824589877627856 8.95711678475706 2.121373631769955E-002
6.308541918653432E-002 6.837450766979261E-002 10.6747907258753
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73800018984835 3.89910148538031 10.6422667767366
1.43883995137697 1.71674289072687 1.19631375940854
3.51904527060098 3.84612746948386 2.52954713386756
1.53452092631404 1.64797041134486 3.87668955161484
3.85579166725647 4.01792688548711 5.25508141986716
1.52881361003051 1.83474574884893 6.58081006978968
3.63893702043746 3.85120845217131 7.95864321562945
1.50056484746567 1.90524383295195 9.23353534505458
4.47662369983499 8.75225127168845 10.4986446224287
1.83122254886611 6.22071786082954 1.17199165229967
3.98015260972145 8.18454559328991 2.57664405376682
1.86066897064191 6.23372040275844 3.85232118215370
4.74435038761219 8.72964739394764 5.23503242732079
1.87655612281750 6.24723122989871 6.39050383530851
3.97836840787137 8.19695520870465 7.82726293201782
1.92694394876335 6.24680651193336 9.30548353148146
8.66062049728559 4.64012688916333 10.5749987444037
5.85916233998582 2.18606798721784 1.43724496514002
8.14313994467509 3.96958747522980 2.57607970381444
5.91974055861052 1.87993424103910 3.96803904512427
8.68666164764079 4.46455555108297 5.15393476193773
5.89828867243015 1.92629908093108 6.59692935386546
8.06589866594486 4.00499184743402 7.82326242624374
5.85546793313613 1.88183295705601 9.25779783290361
9.26815754317084 8.99083442731424 10.5235835812645
5.81488076285480 6.06826896130953 0.919480509769431
9.08831556630723 8.99824747479421 2.62790007434396
6.82942049311074 6.79411467665752 3.58904711114746
9.20179172482133 9.05965726686870 5.24073138295418
6.03898664373271 5.97727005938257 6.19301700514006
9.02919375293208 8.93984758998835 7.92683000777972
6.55639300206300 6.66513740392793 9.02659488707670
0.636256182940448 0.837013607781239 5.30933400552491
2.68657419848140 4.51191152271597 1.11211423902553
4.39483112698189 2.96868198573259 1.25250098911932
2.24317202586239 2.56391112864333 10.6212141397969
0.678247770430614 0.852016794834302 2.61621998010897
2.86256862400300 4.60476959852034 3.96138129459725
4.50800155143482 2.96257224321262 3.94509465414590
2.28770035264104 2.54330827474525 2.58426226476855
0.525952020065634 0.982956316443752 10.6083482441830
2.87733014474706 4.69027134684425 6.54295676417186
4.47974320465885 2.99792963473020 6.57512892457232
2.22508215450542 2.45357938942278 5.20692421392816
0.561356023561997 1.43289926620961 7.90569661163014
2.61853724350198 4.61914149231020 9.41561566920091
4.53041737132402 3.04716011165864 9.33485329202291
2.41702189724296 2.70528690493681 7.92230022193532
0.869058770236069 5.36745035155038 5.08929173902699
2.57520048212499 0.284048850411317 1.16269624653072
5.00476085271909 7.64639368838909 1.09385038656304
2.79324563452741 6.96241623480931 10.5847465693092
1.01554875300236 5.55176225628892 2.61591013908227
2.77993661880263 0.347337875916876 3.82767552146842
5.15437925496692 7.86867813231092 3.72572376751826
2.93564814352732 6.88029076633617 2.54912394033239
0.811642374504439 5.51397795055628 10.5856515627528
2.75993377398850 0.399372751849279 6.66529280293761
5.01878521634721 7.66021159265094 6.43943384027394
2.72685717506800 6.88232884423114 5.12938721756306
1.08885359736469 5.51620845739561 7.85265331002981
2.71460108410861 0.446998913141839 9.20646935844930
4.97434998824426 7.72088655050630 9.15160866557375
2.89920729080840 6.93944285601335 7.85080572494679
5.14565984860233 0.875450443376100 5.27233517028034
7.54995975127941 4.93902998563076 1.12912959084315
9.19020923140492 3.39834569407490 1.32699074487253
6.59624500596799 2.53737014305118 10.6948782937592
5.43397943869244 0.985556827957793 2.56685603332895
7.73053564003614 5.08611159640953 3.83961123635773
9.10414332292536 3.33032036233941 3.91042443308871
6.79173052587529 2.90987964902518 2.62849257396125
4.99360620866771 0.941832677623694 10.5180400885626
7.66693672592100 5.02848853288383 6.46991546524336
9.25503884404106 3.60357736070349 6.60011652222403
6.63525693029022 2.80382700088709 5.32913271946908
5.27165838302956 1.13180109955614 7.89560560587752
7.78504948999001 5.25815641069234 9.04011165399909
9.15357359683374 3.53206772407654 9.43265230440470
6.82447681830677 2.88234076603540 7.89955837745002
5.15753296897108 5.12167820237458 5.16323232098638
7.65617382159975 8.62987111367477 0.468088156750572
0.855978561611917 7.69785544236965 1.17491995966588
6.79985016644490 6.82452984439719 10.5879733924799
6.02542564314303 5.96373213504286 2.48508428699236
7.51863073327888 0.821477492433273 4.02502862486814
0.764680422620418 7.75667506348684 3.89664034461710
7.73594611805945 7.79798652687389 2.70859592122323
5.01668436710164 4.98152660928405 4.028394312311771E-002
7.42489520773550 0.720129771717024 6.52963375600485
9.55217167790849 7.79288430721434 6.33893832447071
6.95329114408134 6.89171994449562 5.21391252452447
5.76330429748763 5.92022831505394 7.80962446863097
7.49216864501326 0.781099149402946 9.18079152936146
9.67071105281607 7.80121776565833 9.36134013333498
7.59298777971443 7.67265818461464 8.01149913139939
6.75318153998557 9.11032844102059 0.228010955941573
1.16957720134589 4.57271650352416 7.72602391932760
7.56631444785678 1.00812659318950 1.66895825910560
1.43616107104816 8.59030617742069 7.66389369793856
4.57071232821248 4.81363372093025 2.60867457631571
4.31404485017771 5.07574509876983 8.19860281275265
7.69896905168620 7.96387593777352 1.41103348988904
8.18851253159145 7.00375717899946 7.80797421451499
==================================================
Total energy (eV)
--------------------------------------------------
-740.310427061373
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.613578342609676 1.64841151463154 -2.33157309824108
-1.27963783357665 -6.720927587899841E-002 2.56621483045689
0.367380303605882 3.599215579206672E-002 2.22023449970563
-0.516042555684506 0.578513063654491 1.14068780266683
0.733766091397293 -0.447808883575486 -1.17828017203623
-0.785195135434886 -0.575947092071853 0.295115975402149
0.976967855191958 0.917080229683006 3.014447684998612E-002
-1.09215663261273 -7.921754348378698E-002 -0.634127788065941
0.414496612414249 0.531464148724418 0.518934824945924
-1.11294125824894 -1.90915642986920 2.11936514547142
0.726917440645892 0.548655346614468 -1.73361791161709
-0.436008386196179 -1.37574281769191 0.181096736471691
-1.81612166345796 0.743464676847874 -2.01847170451136
-0.839129980122796 -0.732868027051194 0.425731356551054
0.777845189533860 0.773295968411443 0.268740525177189
3.451633340661370E-003 -1.25089428012126 -0.370268230431982
0.728778087842540 5.236227256253459E-002 0.447685357472974
-1.40940807457623 -1.18557676566277 0.230227417963888
0.137035953543131 0.775289132616040 -0.803994833797906
0.716659669947820 1.15927145703187 1.08372476164203
0.410704217407141 1.02844688843426 0.105330235965923
1.37954173409269 0.987060500904145 -0.938356442367544
-0.380731600543310 -0.320256258439218 0.921624395952674
0.608601729956284 0.688354330272025 0.927915086364705
-0.978618125345255 -0.977169702920668 -1.899996892867173E-002
-2.08992046162022 -2.40086685994243 2.18839102371710
-5.261813657832307E-002 -0.556775643552393 1.08877664943148
-0.473632429770219 -0.796959968373236 0.285300248747284
0.633276405992390 -0.993876589485077 2.06070457235724
0.368652513766701 5.069672595854269E-002 0.816839977648048
-4.667379175289655E-002 -0.739707978218999 -1.65400049876458
-0.251052961680443 -0.362317147024552 -1.88012098466493
1.29069584616297 1.27648807376196 -0.357336920003810
-0.108391929949270 1.93161989728412 2.34848207478200
-0.199593376178264 -1.16068952127523 0.585691558966687
1.54943522244695 -0.532322070187367 -1.38139156718350
-5.680940661678433E-003 0.351182502102078 -0.956708984229294
-0.233285994742628 0.725123170508732 0.199717994931064
-0.283794146531556 -0.315828638683660 -2.581249472772327E-003
-0.151143462215216 -1.04843884286401 -0.572968165035342
0.372401707331528 0.107256096945346 -0.745745153504495
-0.205254683453839 0.571182756324218 -1.41018056315996
-0.355295488152118 1.05942012073581 0.238116907006672
1.15530314482267 0.572881206865733 3.011595034591961E-002
0.929590495823911 0.691340057060029 0.815415757580679
2.05719806559173 4.613681264506798E-002 -0.726611600537267
-0.810051677799616 0.136636078119100 -0.335156534549983
-1.08548824105255 -1.31827050406091 0.196840057164631
-0.220172651191199 -8.750745213955085E-003 1.08967359661086
0.969417314246356 1.103381637204598E-003 0.656586818204545
-1.66419974747881 0.388671670091643 0.986462741451914
0.129053691015640 -0.658079148548760 -0.870693993421941
1.565893691743696E-002 0.695839625840980 -2.64014775836816
-1.13781536199618 0.860542092529237 1.34391155938752
2.22760552161894 -1.60071533404120 1.60253600087585
-0.170011550205506 0.702728068960128 -0.197565223075597
-1.417945660673599E-002 0.534218907224249 0.698410352334136
-0.170653694169238 0.882047846662022 -1.43250199336770
-0.167417119096340 -1.08192160324654 0.844179767547157
0.802028057160255 0.289785637437568 0.313301835400608
-1.06219897255066 2.12115291290641 -0.434559093338907
-1.44468068027106 9.263081382878266E-002 -0.547798165643558
1.68506495474053 -0.211275588621340 -2.035621532971527E-002
-1.27969034715701 -9.662605292258676E-002 0.212390991448573
0.322027151023807 0.235703372490402 -0.200696675526035
0.179606478788742 -1.11029024250358 0.441205338624179
-0.176165069244644 -0.232131684571654 -6.154303090572452E-002
1.59103045747612 0.523382171478557 -1.17252948692478
-3.869352355100416E-002 1.78957040712454 -0.644301843702659
-6.711295091050271E-003 0.460973773583611 -0.632083650612123
0.401540384201953 -0.524934668184713 0.534536931861330
0.257806429778190 0.824289561843536 0.246956968008288
-1.65740019662387 -1.94789949910295 -0.599511218003049
-2.04883308174736 0.503460345448928 6.855786513176613E-003
0.867019422613700 -0.973779953684405 -0.180231749206776
-0.660808042836563 -1.64554974625713 -1.06856775601735
-0.182908335794200 -1.15455602532042 0.616938102343577
-0.595997834837954 -0.388470967755680 0.533596736580831
-0.171282442661090 -0.379233484220415 -1.83399299500978
7.550274654861408E-005 0.607693523720388 0.818706169013901
-0.771262270548290 0.119665601297254 1.07085490737663
2.26608214430250 -1.24454272775517 1.04785168482385
-1.13636525022194 1.58176291066733 0.957126085854917
2.36001363484816 0.963169431421527 -3.72107393128041
-0.675434084691290 0.159927766993863 0.689320798391559
-2.04051472857880 1.18115246866919 -0.689316972934314
1.33150840334520 -0.730440087383910 -0.850208829179652
0.593727074250273 -0.190311098809368 -0.869856117103454
-0.948344131618270 0.494791563328928 -0.132462093701464
-0.370290811435670 8.156836760840272E-002 0.611576286707764
-0.174977719314222 -1.15481862367139 0.433645663077665
0.642858901386023 1.88553694400228 -1.14897840408117
1.39324771136448 -0.110081454583440 -0.588351595332127
0.193402164929705 0.801980003869593 0.414128836069041
9.992491262005909E-002 1.07925405915552 0.499193619378446
-2.41114226906966 1.66809051133437 1.51186857335638
-4.492329227679080E-002 -0.238414761286026 -0.100902874100632
0.460422083572822 -1.23458958397320 9.908115022093911E-002
1.19875091244399 -0.286213700323363 0.717782083552823
2.399681717965366E-002 -0.343997812993760 0.279668808187446
-0.111249440253480 7.659404786786322E-003 -0.549224420679107
0.347358641610423 -0.705467550794818 -0.242136944141266
-1.12213713932927 0.953199105038163 -0.630206277061418
2.34733830721690 -3.07541782414321 -1.51506116904599
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.17207628947868 18.9076888487351 -5.13075368218562
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.693412731373654 -2.31945612138627 -10.5114602904854
**************************************************
Configuration num. 579
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.134068541390621
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01044751700346 0.315938484104098 5.328800253753428E-002
0.822746286102376 8.93539782360271 5.045654373829452E-002
6.313472961702006E-002 6.842795229219446E-002 10.6831346274113
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78686663953461 3.96609696914731 10.5109015503180
1.44442699226186 1.69402179735672 1.27709343319377
3.52322784792709 3.81574535546870 2.57934999546903
1.41371003691450 1.73620491899758 3.94758039916826
3.84453092414418 3.93971105787540 5.22218278813521
1.52528989379474 1.81891212667749 6.57772845345949
3.67995197181021 3.77065915683586 7.81013458429477
1.49577546736647 1.88387876750785 9.28131127108913
4.49330318323401 8.83376230188729 10.5194700448237
1.80534768654579 6.12566618389782 1.21591532034483
4.00952369345454 8.17287132882418 2.53232422660310
1.87555012979322 6.16376511007261 3.83666668534953
4.64361540534705 8.77377910968395 5.17430494116951
1.84856936505641 6.17041271858444 6.37615209312240
4.04346360447826 8.21914847092240 7.82649149789994
1.90091857885925 6.21858193269136 9.27802458054791
8.65933264385560 4.66630775650918 10.5226319459892
5.80441934200833 2.09233909796334 1.39443582212954
8.22455645022279 3.98417920996055 2.53563625453689
5.96813046139676 1.98645895873732 4.02024971333319
8.68212723978414 4.57215874578750 5.16445037166873
5.97860413273881 1.93431798778035 6.59332076698396
8.12729870132064 3.89692774977336 7.83594884196682
5.92069328944190 1.89888963119998 9.31897234961503
9.27192520180641 8.90932729636326 10.5966708231504
5.77287494595923 5.98790770087832 0.977113734129524
9.04183286113386 8.90515412829555 2.66051583008230
6.82458917229606 6.75117619806296 3.61441053009477
9.22754891927376 8.96091266025349 5.26868452110848
6.12985007690254 5.95503648015903 6.18715801719195
9.02248958141850 8.98787909993744 7.93031526690424
6.51397692911454 6.58984217459073 8.98273274028958
0.699231464358816 0.863721650359248 5.22658583294227
2.68013615421411 4.58607107579907 1.24194898233409
4.39546505992582 2.94151283389399 1.25717908503831
2.37278075327501 2.46595392944602 10.5603666070404
0.659926688229833 0.912085376780548 2.59694805231005
2.80466712078965 4.55342114513055 3.91606611305215
4.42757211601447 2.80650602405560 4.01058088688616
2.28061753035639 2.44764285341902 2.57389099001065
0.552257231101337 0.982886232382042 10.5208175048649
2.86131385520940 4.68883003729142 6.42485989034558
4.52556056986362 3.01367972493292 6.61170211316576
2.33324436122875 2.54313575138975 5.21694575722303
0.637435835186302 1.36899316760242 7.93642226346800
2.74064739171137 4.66219975145342 9.41114747893183
4.61936855635297 2.99258218866534 9.35646956209580
2.41959663924193 2.70234160370901 7.91785276442846
0.832492418250011 5.40106260402706 5.21329947772410
2.56691702908532 0.259404954630155 1.08375881253662
4.95755209054412 7.67141452429371 1.21631613600229
2.74073644737809 6.86369384245530 10.6035193441561
0.933982047140436 5.53114064413731 2.54385486904536
2.71690485039960 0.379183792837730 3.90190790168425
5.19548640736799 7.77272634872102 3.85952438532728
2.94883080635968 6.82655307469660 2.56209092507467
0.834898605420468 5.58057954241266 10.6448557942075
2.76211500799268 0.444070703628125 6.57961066224326
5.00835277959283 7.58855633233283 6.51632418702334
2.73985966984561 6.84796494751889 5.15881593070680
1.02947717709896 5.47229246582220 7.85780468889168
2.65247893490007 0.428500751812919 9.18363158995232
5.04782208394183 7.67454981407525 9.21318914261328
2.88243727506944 6.86747731882469 7.90037405776242
5.12363385469159 0.888293010518547 5.36720859136022
7.53866933176306 4.85850459414555 1.20591335837850
9.21329359755301 3.35836811568982 1.27777699089284
6.66149733353614 2.59810860092680 10.7243929999228
5.43716115013189 1.03297766789528 2.49845301635885
7.66886581168346 5.08952684090056 3.82240525510401
9.18709491503611 3.38127367884200 3.96219008404957
6.84459836720598 2.96228069056859 2.70081619313753
4.96184799528249 0.828983169853089 10.4039133194504
7.55895790115150 5.01723171379894 6.45500800678691
9.20952705032600 3.53625483093960 6.54693449275143
6.75428601218154 2.64232186325700 5.27009988943137
5.30898904156011 1.07438699196283 7.99428109591730
7.79429793702839 5.16510934989318 9.10079699792878
9.14160046157336 3.50296456825287 9.28210505326721
6.75779776775353 2.94279759106059 7.99314790650178
5.13185181931865 5.05163241404831 5.31676193363812
7.69222287962884 8.52563764720987 0.462946865292006
0.793287881714705 7.74878716722951 1.33186862334908
6.91017935992537 6.75438204802097 10.5140357399593
5.85395005844850 6.01330757072255 2.53385415369524
7.44365338252449 0.876879550135361 3.97799409018428
0.975386982301026 7.77445258799841 3.84736621068291
7.78117679306082 7.69528130989291 2.66786962649327
4.99255020485767 5.08369944699222 10.6709061944331
7.49766928227047 0.826088031942525 6.60903068507126
9.56638663222307 7.69525708959163 6.27845591743300
6.96028109573338 7.01358222880903 5.19832559101032
5.84881201637539 5.84212831916852 7.77238423652732
7.49278817538471 0.794584235534686 9.23038272513555
9.74901265584848 7.87710367759175 9.39360261678227
7.54329697621964 7.60368477423092 8.08186388197253
6.91869340578294 8.91772158537408 10.7120893847628
1.24588213532280 4.52044107661628 7.82005716237226
7.74303295668262 0.888271374170610 1.64846115733465
1.46645826809006 8.51600524656336 7.62251442328068
4.66689472111856 4.69661143172070 2.81076986508672
4.40529715755087 5.01079489245823 7.94241059383597
7.56647438873274 7.98719164218297 1.28714259109942
8.22351784753584 7.05918499189823 7.55662337309041
==================================================
Total energy (eV)
--------------------------------------------------
-740.296840503132
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.843158435532860 -0.655373537240682 2.01692844543500
-0.461232211699318 0.301360422380475 -1.24488178851696
0.857573935556782 -0.512678592442516 -0.556590594921001
1.72728510645348 0.330093434187672 -1.28148913531484
4.971043677757764E-002 9.463057431208595E-002 -0.492763597723867
0.980857592960333 0.136380397356542 -0.137693266164794
1.17465990013306 2.56633216410226 2.18627373387844
-0.533460243548346 -0.727483821930840 -1.09745088875836
-1.18853562279554 -2.56747999986540 -0.454190161431653
0.605697744105345 0.277518220651302 0.524232347246705
8.748030499741768E-002 -0.229443816356582 1.41577460071861
0.525543403836364 -1.597444915222578E-002 -0.122776448435446
0.494377129569285 -0.983809985427170 1.55018111910452
1.62831936834787 0.287005261309366 1.33138664557655
-1.989760572591792E-002 -0.926269379399228 0.774923964135955
1.40251207734092 0.378870968635401 0.849513573321879
4.303690466447169E-002 -0.276334124000504 1.25942453884388
0.821768897351153 2.38185591295719 -0.214953335607269
-0.979577752562569 4.873207573229371E-003 5.659882916352422E-002
-0.451897692297500 -1.62699110378965 -2.55663673308187
-0.870684563031444 -1.14988303118563 5.654582037358079E-002
-1.32868054053982 -1.20649306961554 1.83083530936750
-1.41934562678316 1.05044792636053 1.47679887186780
0.132274819693559 -0.264323756536403 -0.533752852717903
1.56549735925298 0.888706142018860 -0.165420490387791
1.24090408569524 0.799530907181273 -2.42025547359814
0.861194787150192 -0.465071953267568 1.91946566581965
-0.738233851517752 0.254148913887724 -1.32213082558980
0.477444336877046 1.27085911088672 -0.762811509457851
-1.60753557675570 1.08756176065144 0.166758839090563
1.21252591848479 -1.10112376040720 2.01871137066265
0.549429534245139 0.606993721648031 6.015530552289700E-002
-1.05289138462164 0.409397709369858 1.56469143868812
1.71309399772571 -0.719821488173465 -0.499187072588087
-0.924112610081215 0.296277962056725 -0.457910986351335
-0.137805942802925 0.721380948538567 1.14606768558775
-0.615115770446465 -8.735278975250098E-002 0.236592054252009
-0.576068307506886 1.26196589246793 1.11551858131659
0.535379867758165 0.993595157066034 -0.232812743679077
0.997727825763988 0.885454486754875 0.208777831262346
-3.710235724416261E-002 -4.122039981360373E-003 0.963935279828295
-0.643865682073203 -0.339900262448078 0.364190230155523
0.779065891597083 -0.885449054380533 -1.74176052510618
-1.31500441585530 -1.01338982971296 0.852193638658567
-0.304261656606350 0.436519125616966 -0.566173242411488
-5.460568430232316E-002 -3.401964817734195E-002 -1.28359568716800
-2.07093866695266 1.77145315733644 -0.813181011783478
-1.22884476557429 -0.931698360890300 -5.089586514438775E-002
-0.203600212295016 -0.783266957856404 -1.76239972291201
-4.202104764247622E-002 0.785529231665527 2.19054119323334
0.659554925378929 -0.601564825625689 -2.22226786566809
0.358909503531304 0.412166166565216 9.717376499635257E-003
-7.922327484989625E-002 0.426870426032611 0.974344300787368
0.466646839475641 -0.773969543564478 -0.948316234228560
-0.864965134964415 0.904304578293434 -0.900371533690283
-0.171316165448669 0.891597418038849 -3.208760149960441E-002
-2.23850395932730 -1.98829010796334 -1.05609915323431
-0.135265882934818 -0.114941510859620 -8.355799474241636E-002
-0.855124472567509 1.38025297766215 -1.18607863661795
0.100112344919345 -0.515049987605212 -0.383071274453072
-0.451108186001742 0.736924583349811 -0.254528412092091
0.224816226200157 -0.980008174536230 -0.882728826917823
-0.292050056039496 0.377100095389915 -0.790600947256683
-0.530843653215846 1.24233290418580 -0.452848180394496
0.650848638182143 7.727663112511050E-002 -1.08811239598256
0.338283762012274 0.293831313853562 -1.41583907832002
0.270519838232894 0.145169502642574 -0.364557593113344
0.244168743713614 -0.972606777985722 -0.311563037158175
-0.359116638064008 -0.660962161801775 1.95854450867068
1.15655250349672 0.391312943963068 0.265173603974893
-0.538943951074288 0.624596314000056 -0.166793551457171
-1.08289268499001 -0.824896924918977 -0.900728192712471
2.09372146830014 1.10168383312010 1.14730319355604
1.33309521559539 -1.02696131948506 -0.367767054856649
0.278595508694719 -0.364992983755304 0.147231666891839
-0.564524661192664 1.97360012713004 2.10246807192028
0.765847773458834 0.455980961830488 -1.97289163669741
-0.996162764340738 2.847740239933478E-002 -0.759174515208613
1.19736028256045 -9.357209992510772E-002 0.827782612009335
1.07527835876308 1.436419617924237E-002 -0.923484229102262
-8.431772123056869E-002 0.195279205475979 -0.706016243619041
0.266484635820735 0.850494065745729 -0.646083734666013
1.00187328288478 -0.417825030839886 -2.13898983212798
-2.13898242936017 -1.55804423332375 1.91923476361060
0.862355724007057 -0.553215583982950 1.21478597864464
1.52647140465072 -2.89392468737394 0.993458958101707
-2.03618831020429 0.561226538547276 0.463562054669198
-0.679892962519435 -0.616686743260105 0.986080744163596
1.16955800062817 1.70922541885442 0.782953616652814
-9.094584835243540E-002 -0.877270631528481 -1.51292833196785
-1.53820020172077 0.400353308409255 1.09025383928172
0.965847164139786 -0.233419792524880 0.820850195536403
0.174256809400972 -0.599466368903930 9.982343229282260E-002
0.371620771392050 0.506537259628408 -7.124909270601332E-002
-0.282674526077732 -0.205232238559673 -0.114634941010716
2.37885913762354 0.179091420851093 -1.38178716771731
-0.755137075872852 0.115100704968728 -8.433373841944949E-002
0.306190077979489 -0.338902997169114 0.168586496041963
-0.537178741798952 1.40597934504485 -0.372207332057846
-1.07400671629237 -0.405553966055761 -0.133098467813314
-0.547181898996567 -0.588467625455166 -0.839086216950106
-0.501224394999786 -1.23634886709000 0.482184971050736
-0.342725459104570 -0.649254484467508 1.30057466602572
-1.28801101602755 -7.531438813863255E-002 0.374905759519798
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.4328420731366 9.03279052679772 -0.744044381064094
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.59587442993551 -0.411464218331680 2.07781811508411
**************************************************
Configuration num. 580
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.133102334979863
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02204739605488 0.311206974596372 4.817994015264902E-002
0.821451141424898 8.91931494352947 8.527467327423477E-002
6.316748577190555E-002 6.846345472670923E-002 10.6886773519092
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77287476328248 3.98330865450715 10.6564417328589
1.38365177443669 1.69658692797065 1.26747516623468
3.53999678196419 3.74204678402150 2.64796632514776
1.49552486947697 1.78023615217145 3.93881112993679
3.83166187971730 3.92043984278870 5.20509715924285
1.50181763934836 1.80946728799961 6.61650953517370
3.73425645269345 3.76474231905358 7.82397437627464
1.51065756149916 1.79931763671777 9.26281596327562
4.43737181463554 8.79015695648633 10.5809895502865
1.79685794629743 6.09358412522295 1.25394415155665
4.03244791991772 8.13621243214768 2.63508578065342
1.96661958484268 6.20309441262182 3.88830602923934
4.60801018223917 8.73055523364232 5.19991635770361
1.91400021251976 6.13839486715359 6.40518740059837
4.05244781466991 8.19793354915662 7.87050266405142
1.92033264240336 6.26533705828477 9.29838398065170
8.64327969035372 4.62924108473739 10.5494371089015
5.77054815111956 2.11935970672395 1.36864880468010
8.23946373086958 4.01247707801265 2.57584533028594
5.95619126070469 1.91948779632602 4.00266715586066
8.66189324881022 4.55303430604730 5.21693784790302
5.98544023828219 1.81729017250053 6.64511061973866
8.07333983929047 3.92372121729327 7.93773414022361
5.95574306352634 1.89770884361951 9.26081791998632
9.29733972413117 8.91723530021821 10.6435890709569
5.77648167887573 5.97974926394239 0.974873989002155
9.06529004913699 8.85712115461389 2.68994278787788
6.81653334728520 6.73187053652739 3.60697825990922
9.27618539365089 8.92714761635102 5.27162655268225
6.13758214325014 5.95367963303455 6.22715082711876
9.05450796090680 8.89610509026621 7.93559408017038
6.50142052308979 6.55130913064291 8.98919872414350
0.574284635190726 0.974024586082502 5.31185363981628
2.79975432311754 4.60782255997830 1.27359730676763
4.38305649628912 2.98761346022857 1.29204268383676
2.33675924817703 2.43725307419437 10.6102117295425
0.615491663422517 0.950139348983013 2.66468662694975
2.70414918625785 4.60265832515183 4.01452883549734
4.45873471812036 2.87447131242220 3.97526019945515
2.35091506132146 2.51174278557965 2.54895538569274
0.562464961399453 0.905007626920732 10.5269411948110
2.69670996517346 4.55823368310570 6.51920642839868
4.51590331545078 2.91371264265247 6.50639411117308
2.37699088511579 2.44763264465531 5.29925746766066
0.580573243669297 1.36628838584020 7.91479072762012
2.85594772601894 4.72271215836738 9.36338117020927
4.52466480696682 3.05274419577098 9.25155041965750
2.44553696300784 2.64859213024680 7.98024734599025
0.754970170348932 5.43235599147210 5.18075759364175
2.62379293866778 0.333414389460243 1.27580120999687
4.92679799849874 7.55696113627050 1.10227933151587
2.71995523629185 6.87739089187158 10.6404098544752
0.934097990698557 5.60175029761202 2.61518027418882
2.63717269055231 0.285113388352273 3.81029523284385
5.17400743232965 7.81089616359957 3.82269942427439
2.93851622401105 6.90001279792600 2.60433257209673
0.682291664224848 5.55111417283231 10.6727065644271
2.69790767198416 0.380597338911090 6.49091184804021
4.97614305689443 7.62178890696710 6.48910190981113
2.82447518956128 6.80741397009153 5.12349311913414
0.922968007269150 5.50525147877167 7.87986033940475
2.55540181966667 0.300890354193717 9.10351131209106
5.00103253673853 7.70175299029193 9.22200551614119
2.88727705383387 6.89739609633255 7.81670628857172
5.14099466405722 0.860007356361895 5.19004153211090
7.58141593570324 4.87343047699825 1.21125081996484
9.26998753540673 3.37854244404019 1.31603110706120
6.66779639763341 2.61236813988108 10.7147437670611
5.45951930151208 0.974478368212586 2.57221857514520
7.72623534974554 5.08779145379932 3.86313564825084
9.17842614342781 3.40548237701931 3.99017490653174
6.80935981756525 2.92391800610419 2.69805781903739
5.09799963193166 0.789332214986526 10.4733331424027
7.57593191175778 4.98327076291141 6.42396846028648
9.20058453308248 3.54768800230815 6.57015317796554
6.67115917656902 2.62699282206148 5.37956386253313
5.34195479431297 1.03682321342773 7.88794862475657
7.59484878950909 5.03541487301510 9.10901826187886
9.23850552668597 3.53944536722485 9.36761659255064
6.75878598636601 2.85934873542005 8.00590766143654
5.09725255794638 5.06324394245886 5.36471582736524
7.67968140351724 8.47546357912435 0.448737611703938
0.839025680970379 7.65918125294024 1.23220090026167
6.76713372691050 6.57008217965153 10.4927920928039
5.88123459135371 5.91382244955789 2.55217996399978
7.44506189420464 0.640928315649685 4.03795690976227
0.961400758348757 7.78824115709713 3.85267395669038
7.77333782546999 7.64460945805848 2.73105980238070
4.95553271983459 5.18267644668924 10.6948868620279
7.57475405258121 0.718332428225199 6.52079643000616
9.48464580109134 7.65091743568019 6.35084447422837
6.96063352062526 7.04793813368246 5.26774579116685
5.84610594632918 5.79246130220239 7.78387341749517
7.52338439883305 0.874965942607174 9.16311896281410
9.76639663650416 7.87127909880232 9.41603753162922
7.62373696236814 7.52628227735281 8.13050771470463
6.73640486754239 8.86247747921803 0.207929501926781
1.39652716418974 4.62020290761165 8.08380231845301
7.71947786828550 0.987184267522305 1.58436266928818
1.45878723469281 8.49059625258066 7.69445387951958
4.63329984172399 4.73311906390477 2.75561391940305
4.35922506767545 5.00512614534699 7.87498737872565
7.53842669087296 7.89163518342073 1.33703515572392
8.02162357981640 6.96815193958339 7.48492335568719
==================================================
Total energy (eV)
--------------------------------------------------
-740.724182506510
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.487064420190907 0.934255224210508 -2.13447330349258
8.108597792415398E-002 0.368094288539602 0.398186318083280
0.791042692535515 2.20887606356136 0.600753701331541
-0.601204436808978 -0.745876296423798 0.588125706561878
-0.146540883489905 0.321245783543655 1.66111300328866
0.124180758246614 0.433741165097258 -0.677968481541811
-0.446917714690654 7.706110540961564E-002 0.832114227908605
-0.711393797478636 0.771693670713188 -1.27219842402013
0.208863790380612 -1.65313388330284 -0.193261181550029
-0.343651384765793 0.383933187581256 -6.262496576520210E-002
-0.209971286510812 0.502738498790723 -1.39190432154280
-2.65655243442616 -0.985838588078140 -1.77703967810998
0.305089290051551 0.213776757567858 0.845279158105637
-1.06021310245704 -1.534333388303677E-002 0.636473588104685
-0.769866321166753 -0.509774679525132 -1.67696059916724
0.227590027346885 -0.242846913010893 5.688512286075249E-002
-0.266404450444422 -0.614533277445888 0.963303921037621
1.56363734715193 -0.402537823396676 1.81721310551002
-0.911131040088491 -0.495171930611009 0.117585929411585
0.882949743588510 -0.968309843407894 6.548060660389161E-002
1.00311554323936 -0.953003767821451 -0.257115748817240
6.637616214478104E-002 0.769473118361170 -2.62380307591964
0.796932233818899 -0.593834425954397 -1.50641447860952
5.155194928414518E-003 -0.131540023053493 0.137228166078787
-0.911078221787064 -1.08920603862964 -1.20223009337703
-0.121952909175143 0.344246782968900 0.434075546626916
8.417780687767566E-002 0.192263792718782 0.166373681917549
-0.641839797124612 -0.568477841294036 2.06663898023940
0.588583985941079 0.359053634359815 1.05316474617744
-1.41436792548649 0.541784871092665 -1.74088753667326
0.954979886191846 -1.07748881518780 1.14102940737925
0.101079559970931 0.791497283996187 -1.43733764312540
1.13419333085214 8.762097911323191E-002 -0.865919049936330
-1.06067282248608 0.205249038383142 -0.439530162804021
0.228671161650378 -1.06320287825915 -1.16040469523726
0.207081458056357 2.110810829846277E-002 -1.884971300638174E-002
0.101214597312609 0.765496180109106 -1.35677363801051
1.97778590048369 -1.24475901024333 -0.703891519134627
-0.407704338660958 0.562508395712781 -0.455841778217625
-1.06200270875285 -0.836937130260491 1.21421955155301
1.20253569301616 1.82730465894632 1.16772939619112
1.06667520248683 0.537612275241548 -1.04524787653567
-0.543207385923173 0.701006791470686 1.07813141032876
-0.749081213387796 0.191993624805346 -1.60714280606482
0.266318452775121 1.08512710871473 1.14393429482164
-1.37340409818090 0.207754125309348 0.217195631242685
0.776134369184157 -0.583599932169433 1.67081387632362
-1.08665264238234 -1.23984901569605 -0.381517481461000
1.66077089837727 0.244345095920899 -0.432555450902793
0.878070478001430 -0.306548224311724 -1.35162131854538
-0.389769620273519 0.988028006832204 0.816529029514341
0.416895141944403 -0.195391250626439 -0.155159851220936
0.770516296728569 -0.203402223499378 -0.192293244725283
0.661558087025961 0.783831969701298 1.57998031050597
0.803260767920740 -0.834574520574188 -0.177448021327239
-0.210182932069474 -0.689203625898675 -0.536467223425994
1.46301997218630 -0.389284658160052 -0.703875701346793
0.179363588485117 0.130347741136459 1.22998692100176
0.195931599426950 6.926455867623983E-002 7.221146779379978E-002
-0.206594895342600 0.134232264642829 2.44703804679109
1.75972795568349 -0.760621773034947 1.23387658094919
0.843884294580567 0.682489074166789 1.59186596205123
1.06790551879931 -0.321168005227352 -0.951865611820177
-0.786973219254216 4.378423143229884E-002 0.786425660014155
-0.611567932808915 -0.672695386500534 0.717560411910266
-0.148669751135632 -0.447786003591826 -0.315535968751399
-0.435127646681235 -0.123466659018817 -0.186025178561632
-0.434299535787644 -0.577174390320573 -0.479089832721423
-0.301455578981421 1.71182741815217 -1.27370207663540
-0.546003135682191 0.901611856952212 -0.545191142912721
0.410367958235309 -0.325656139006915 -0.674263894123693
-0.137690130479773 -0.198824739118052 -0.677058539508718
-2.78237599664525 1.34327840741342 -9.289752067438832E-002
-0.988506046363167 2.930464391417083E-002 1.42204809556841
0.167300361584776 -0.530743307761419 1.11149658131049
0.189473925608590 0.822847746247631 -1.59398210185930
-0.823256089610848 -1.06084849945526 1.77235133331344
1.05572523608308 -5.357749386062054E-002 0.777462582248786
-0.437844318088289 -0.172264912638494 -0.483113901494242
1.09355871553914 0.929272129442378 -0.970453109006529
-0.337909055099522 0.316795802716609 -0.596372477837872
0.546029428052307 -1.86077645591314 1.17097845610244
-0.639627910445325 1.45344455627737 1.39234184017065
1.79729410308986 2.01987792347674 2.03223200374819
0.578100469827997 0.514628876744515 0.603220687223597
-0.536058127145654 0.896979365995686 -0.768200281806082
0.105275647471923 -0.922834806118355 1.17411663285773
0.447139275748254 0.330447174351383 -1.30840699041893
-0.906001807109839 -1.86376909336140 -0.109311620646148
-2.34938308085045 0.443554098972907 0.755627462941408
0.759094408515855 0.100052073481689 0.127708658240552
0.122547593030190 -0.947229776326355 -1.39003094604736
-0.185613972906917 0.401046071666691 0.181073259302523
0.326526270264177 -1.03957911682552 0.555805327222841
-0.553132857986607 0.342037556472792 0.280061212018756
-0.683711755818298 1.52721514335117 1.28429442224329
0.432677655867140 0.168550971403110 -0.543498193688250
-0.935775396895686 0.597273827419748 -0.675513596972564
0.447070202474265 -0.530453094495150 0.824183487114200
-0.386365843804356 -0.476908702062572 -0.474776174657480
-1.17490871091214 -0.850816687889666 -0.202630379947325
0.317591414989101 -0.269622226289576 -6.636715374489814E-002
0.636195706467301 0.633228215959085 -0.421881045876091
1.03516759506067 -1.33588996761899 -1.73182927672871
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.5778968485036 16.4946045864750 -13.9870730456458
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.56487484625964 -5.88266514015609 0.945528675666533
**************************************************
Configuration num. 581
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.133102334979863
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02705866482451 0.296938334011768 4.606741250368560E-002
0.820733189879722 8.90938166558116 0.122186685775872
6.319379966097120E-002 6.849197477512839E-002 10.6931299696865
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.68515974259642 3.98333928879820 10.6142281648827
1.35605088466573 1.77916709791784 1.24892646667818
3.59093746874340 3.80058914343530 2.67150575384528
1.44874481696814 1.71269178892739 3.97228538153040
3.83817809591962 3.92004845212056 5.28438391977387
1.54824711507066 1.79554824430121 6.67466834011455
3.69483593264509 3.72651352816717 7.92187557085795
1.47941572678726 1.75067571963852 9.23235528728309
4.47788608556382 8.67136428134905 10.6199745111170
1.75602768486751 6.15892224057249 1.22949630313386
4.01157770803589 8.13669839753850 2.62909768106333
1.87037315410502 6.19519809245581 3.89771560463208
4.57488800717276 8.64242245473370 5.26077229274138
1.88823121931030 6.15643212458487 6.42955058970303
4.04923154348739 8.13262919183744 7.84715244732858
1.92330866628320 6.28203760289342 9.29815123207410
8.61873368686552 4.61336946879120 10.6388423174980
5.82890070849222 2.16292170305116 1.40063765395785
8.18059640528317 3.99883118758667 2.61542431815961
5.98013730410262 1.82211609619702 3.95402640946501
8.68839447647623 4.46406703082565 5.23050474960088
5.97058751997070 1.70915092500162 6.54116391335429
8.06966484675495 3.94439562786772 7.91369015505500
5.92611221101051 1.89197463561772 9.25504258138095
9.31145207141630 8.95297814648154 10.6360064114847
5.74162802671614 6.00714714806651 0.992575118917852
9.06514010093208 8.77094749381942 2.73385126707307
6.77706951103559 6.72500844786955 3.69214002399359
9.27581533575864 8.93379447133087 5.37888068129025
6.11252792409082 5.98819717604296 6.20650504450189
9.07323843187369 8.79949181728042 8.01595798571845
6.53517727212981 6.56155059860604 8.96280660429634
0.547999376031827 0.988977546889163 5.31164094401160
2.76987411042459 4.65500234323829 1.25755603248263
4.34414502140039 2.98051673602521 1.22115452181357
2.34846390306876 2.45639569193817 10.6025664169594
0.627978017750103 1.01274884159602 2.60086630195165
2.85299034037355 4.56489856399418 4.02055992428144
4.49480962893332 2.98721662364090 3.91779422189888
2.26280901218590 2.53377538099286 2.65362837339129
0.710181283499851 0.949082388638408 10.6012019589076
2.67800331897533 4.49879457534204 6.49148630682608
4.48808884385481 2.87528337754144 6.60613930617820
2.29948582469993 2.38315072188622 5.26169206032136
0.493144598415766 1.34771314452788 7.92519986557752
2.76085682497001 4.71734649501303 9.32621675991295
4.51903664445257 3.04971483415974 9.39871288266059
2.43768332587961 2.51115676426683 7.97403802609007
0.862757065305910 5.41494706288132 5.21943917960606
2.71646449270900 0.368360405010086 1.26506272851826
4.95280766967161 7.53953374326852 1.16509341370788
2.73371274179581 6.90928387987930 10.6094402964925
0.873976941928293 5.60742802462624 2.57541315115026
2.64921608697345 0.232337575027245 3.94560982551369
5.17917364376765 7.71632992133848 3.87299349680890
2.89212657705817 6.84623420674111 2.57763575351817
0.751731527548000 5.56171334786856 10.6661085162915
2.64112654807676 0.311750477899044 6.58851741639186
5.02764848528272 7.65309587633863 6.53792716640865
2.85424824358842 6.77320232345282 5.21011350413218
0.937766197396549 5.60532487736276 7.89607079180175
2.52755512745900 0.220499084401703 9.23025096849962
5.09927209364239 7.67134853740840 9.18962961576815
2.86575974252793 6.85237685734390 7.80189623468642
5.13449585440515 0.747119912641907 5.12871403466825
7.54416084843040 4.82874551456363 1.24375593706283
9.16288948312660 3.31416591114272 1.38567954282848
6.52602804733148 2.59977713156396 10.6257666778421
5.39381210799328 1.07143372843051 2.55089375901023
7.77486196819361 5.13565562358973 3.84928272396888
9.22466139848907 3.39665676100610 3.99065430020654
6.70500742846109 2.93841850454276 2.71969030032694
5.04594818514465 0.818582175167354 10.5100428512366
7.54985326943678 4.93481893839136 6.46647464007502
9.19979103880059 3.50636716189725 6.69971845124860
6.58299287575464 2.62861559671106 5.25584750288903
5.33170869432026 0.873576112849723 7.89024753938703
7.71813197195488 5.04148190877801 9.18208928197777
9.27168425590424 3.55483416997139 9.35986689834574
6.70631342158705 2.81288743540075 7.85195666092427
5.07364010158460 5.13467937313277 5.32348640030329
7.77413460307412 8.36205296995452 0.535906539750168
0.904015690324930 7.77128640623739 1.32043996131294
6.88820792984959 6.64756812064212 10.5959173533594
6.01119015535072 5.90829211933804 2.57349093338692
7.38733667723874 0.648883603014702 4.03118135903457
0.941441201453821 7.71405916356466 3.95694641327009
7.80027852590936 7.58772850275342 2.71500063519115
4.90040149111485 5.12404960125112 10.7611273445353
7.39321505597279 0.718990027969688 6.62098506777573
9.43906890813068 7.64274000162777 6.41068033659043
7.03572953734044 6.91018730433202 5.20624262578748
5.87789878906186 5.77185979053078 7.75663792343050
7.53894530896257 0.745628685825770 9.25214944304612
9.77330628318426 7.91610769930191 9.40275308713218
7.69875899917190 7.46095597700240 8.09819803731833
6.80958190943060 8.81713927492291 0.346673483608819
1.08293266424044 4.62191190526314 7.86029614746074
7.53795092405897 1.10132365531223 1.93103131134153
1.41826437428887 8.40913186723918 7.64128764971379
4.62211753118153 4.73508305469757 2.64214501163891
4.43378009295922 4.87977383525354 7.93564526368599
7.60499147105238 7.92548979147017 1.48478922266403
8.16065557028895 6.79019567323026 7.62003378235655
==================================================
Total energy (eV)
--------------------------------------------------
-740.862543578663
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.212616352030986 -0.189936200863583 1.01813579926736
2.10510781921934 0.285200834004818 1.53903213549815
-0.681616187157716 -0.366826374087320 -1.19613344614882
0.417014148124597 0.366289605355291 -1.35688933302891
0.656329371228976 -0.139331915646549 -0.396763759719926
-0.824559205878306 -0.357602227239273 -1.52941547707529
-0.473769609484740 -0.322689559989219 0.233930575614128
0.228962142173456 1.26427739268879 1.25120307083667
-5.213035216778700E-002 1.07814127181636 -0.382118971965342
0.850757719592105 -0.985056523264686 0.877807448777539
-0.326614840628979 7.129674386641394E-002 8.353375554171123E-002
0.297392308315022 -1.73444030108372 -0.739455885258128
0.454009424343128 0.722012461351284 -0.506440338879581
0.182311310361603 -0.581792126781182 0.532143337359568
-0.408468661262703 2.322610296950856E-002 1.77863904029001
0.137992346496738 -1.17689755887538 3.669157046853545E-002
1.39533989508732 -0.467629383640136 -0.311490135205822
-1.55501873983200 0.768278814713813 -0.279080117187331
-0.830968671501936 -0.136893295646037 0.246585122595557
-1.00754008924838 0.402472086212664 -0.181311606357768
0.589606361532606 0.972265979660510 -9.016977618960141E-002
-1.11090286406618 1.02106709452598 0.492087143599800
-1.20693827382449 -1.92914548443638 0.283709758670606
-1.51781184232677 -1.54016653302559 -1.29205015349622
-0.145593516824981 -0.593608683367922 0.765590678792782
0.467673596440568 -1.05965816460400 -0.164500004365506
-0.204892390940472 1.48797180323570 0.714683866999488
0.186466585486788 -0.145091957433856 -3.48589909073181
-1.39835034019109 0.832083755941916 -0.340646333927552
-0.983326515831706 -0.704026927449228 -1.15814021372220
-0.961086848647704 0.508864283469021 -1.355284426966517E-002
0.429587145820760 0.523711101060209 3.43857579314014
-0.203516978088088 -0.944162111268158 7.323707358623956E-002
-1.36984449571933 -0.207627923063405 -0.262064710350312
0.661056980984133 -1.22618929651704 0.902832251857345
-0.233957071706060 0.927275840126885 -0.334039124558697
-0.883697687006999 -1.82499291964265 0.757060748144775
-1.12332513755613 1.50155813048400 -0.322661178763828
0.171861783156387 -1.34025591190297 1.74781847247556
0.720348742444481 -4.063723296650847E-002 -0.640077433082488
-2.74863503752186 -0.432404620988417 -3.840447447894086E-002
1.17551607273840 0.640223704727600 1.01016383487814
-0.377623556623316 0.458397646313829 -0.759733071355334
0.433824423810096 0.676058737029226 0.819472345002971
0.981473024502902 8.185104412771001E-002 1.01129959436365
-0.142936621120409 -0.433957713044456 2.449752453374833E-002
-0.448916617137894 -0.441235344664082 -2.17294557496124
1.840246567395897E-002 7.306533739853442E-002 0.182452647180570
-1.01791178036856 -1.11037737325496 -0.798731675229945
0.352125528682244 -0.895327218052567 -7.213213060138036E-002
-0.557645879615588 0.201392207667381 0.521956399843640
0.261250062211079 1.136743242923085E-002 0.213014301476283
1.12621116926632 -4.113309801002465E-002 0.603802588850511
-0.344497415689479 0.434721897899320 -0.927225410587161
-0.159423846890979 -4.520642911280025E-002 -0.749277795404189
0.610304835661262 0.897442021167727 0.399994972568612
-0.264950709973786 -0.572183862717994 -0.527738843250905
0.153956929108686 0.926259450045158 -0.413549316463489
0.762176569229859 -1.34803467648593 -0.336921881385556
-1.19451212063249 0.244293900946185 0.170646438225234
0.157148588700040 -0.846338310012055 2.817832294373632E-002
1.23421443681878 0.104585833936230 -0.884158011849128
-5.413031410008356E-002 -0.485517034170304 -0.656696612774112
0.178149856974482 0.671320560000210 1.25166757688458
-0.680409685437111 0.490036506911035 1.31742718233290
4.858155902289796E-002 -0.414051976244092 -0.752719134483810
0.208384810412121 0.566597563253041 -1.61871967150317
2.45786407436913 0.475097787143960 1.35643049252843
-0.637881606273931 -0.904552045239063 -0.725447525325717
0.408950250298105 -0.961997575422438 0.818874156676451
-1.07848249710189 -2.479717776790251E-002 0.157534577897746
1.90082766178834 0.913436138012066 -1.02709022243050
-0.904866004202431 -1.13587657500904 -0.213368484078441
0.507724263943030 -4.856502846171692E-002 -5.398965163964265E-002
0.871620135966603 0.549243155326846 -1.34418412088288
0.654691308312863 0.207415793735738 0.823392632954354
-0.170299321410858 1.59188005001744 0.928319789147185
-1.45034907063056 0.768022154467613 -0.873383638704516
-0.340035259511390 -0.766659991621112 0.134666321482271
1.65790492338295 1.23855906366787 1.81440716705024
-0.110984789117853 -8.129619688270914E-002 0.314649709331139
-0.763319106089699 1.81928060067964 0.177885766405331
-0.708771336995816 0.768393620347628 -0.233254156116175
-1.52513673623234 -0.524170187876941 -2.12202078732586
-1.07903727054017 4.606964574956188E-002 -1.04427205439726
1.59359799463229 -0.861180166024912 0.769222089986268
-0.735928271259021 1.03108845311658 0.446900234633639
-0.189175190528136 0.300571042734971 0.750314387397981
1.37826880792719 1.15487215924434 -0.268605511342449
1.77075560424822 -1.50905728619481 -0.911444713784380
0.392195752324555 2.138008198837417E-003 -0.829776965417105
0.181693588943839 1.10788602981334 3.26272807949333
-5.409176033980859E-002 0.483726448063839 1.46654856516157
-0.263570614467328 1.06777695989301 -0.821935935696378
0.683948414838323 -1.03547756716713 1.03281989022478
-1.09503111165914 1.35994092785804 1.18607044120423
0.839064547743869 0.241621918199638 -0.808683600764574
0.186696678982812 0.291092478372676 0.340725254653044
0.905307120560930 -1.22708898194043 -0.818369173761241
0.549117905189176 0.304147204784355 -0.469956499379370
0.218785814346869 0.626423831233808 -0.405899361169963
0.400409380853794 0.481682260720156 -0.142210076182925
0.357783378432956 -0.561024787273857 5.695924864783233E-003
1.23505674585931 -1.34159634590187 -1.32035451662312
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.7644494951674 17.6046255599536 -12.4992107492106
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.85378850392700 -9.04304079740555 -4.85266992109385
**************************************************
Configuration num. 582
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.133102334979863
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02425623181733 0.284427126464539 3.577636327563578E-002
0.819954744844989 8.89916756549898 0.152586765381452
6.324620493900554E-002 6.854877371743485E-002 10.7019975556225
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.66012278961393 3.88720615574996 10.6494147522750
1.49411904760691 1.82303251715095 1.29198893183685
3.59772442572008 3.81237470512204 2.68026560038106
1.48674926776695 1.69503686090980 3.94706768380288
3.93254647700015 3.87750471929917 5.35587041341054
1.45085616669951 1.77167359572466 6.62135894780102
3.62944546817663 3.76825810241103 7.93666521730280
1.45359721134810 1.78592243341864 9.28662545904992
4.59028699034774 8.59116830727214 10.6495304688566
1.81343378210417 6.14546179249232 1.31325842823000
4.04981498084097 8.10104023587998 2.59370911767972
1.85731839795206 6.16999296770825 3.94494193604561
4.53505564158569 8.60795558668310 5.33609470931259
1.87100212180748 6.09896100725346 6.53710543065660
4.02374625539330 8.07870517140996 7.93178772040489
1.94447931418178 6.23215174288015 9.31597548400827
8.62137266292436 4.62652569583782 10.6803668396050
5.84634138715231 2.22180386048931 1.39638070670192
8.05524684173345 3.91791575642128 2.59526722919987
5.91509781876015 1.74078616539715 3.96342226393119
8.71708006758843 4.42984920020915 5.19798272899968
5.87462192374654 1.74840221574200 6.51828367010380
8.02015906214450 3.81745390429699 7.87565489621970
5.80880088469231 1.82479662932611 9.21247354906185
9.31372367700869 8.94761524520981 10.6836690691261
5.74799380634620 5.97074490423499 0.969467985174289
9.07219773690872 8.81876539799561 2.87732826986969
6.78565483418190 6.72694820315974 3.68636041989677
9.18222410787372 8.96376154419843 5.45382290135790
6.11085159471175 5.92096234253679 6.25669407958696
9.01488696711800 8.77965749835222 8.01556208813021
6.65190208637391 6.55295893392495 9.00583241430554
0.560541246710005 0.908258157867387 5.34503558105772
2.64751232976972 4.49368537396555 1.20364884292211
4.29491399210031 2.81644055752626 1.21377240089478
2.37385165594480 2.54664980238491 10.5433201158855
0.609016578663478 0.960025261381051 2.64566266081915
2.83172132761500 4.62153042595877 3.96778095651531
4.55682195115163 2.92157837411326 4.06877934619510
2.27720884759738 2.61475269952387 2.63784720531610
0.605909428509696 1.02279457815944 10.6478032132194
2.80919820991104 4.57385661426829 6.59278311080263
4.47472870800636 2.90524495712792 6.61660805406886
2.38708505006636 2.32944573988187 5.31469614588098
0.475639272856617 1.25571003241832 7.95539592931767
2.72410373115999 4.60189149969834 9.31153535526492
4.52118046801268 3.05969653831304 9.26225426545680
2.46903954992427 2.42339015911609 7.95189098268086
0.861129572201807 5.30880321674548 5.16271216778393
2.76954025262130 0.367091160783093 1.20372490877635
4.97390210119015 7.49940620384932 1.28761601709910
2.73701768736629 6.87866040324026 10.6797171334133
0.903118422829519 5.61500780160170 2.61054627356209
2.60482334946133 0.228688914924055 3.90630513142065
5.16852586540502 7.70158466164462 3.93086704923995
2.89081997210009 6.93549798795188 2.57322637915733
0.783948189124930 5.48532410571578 10.6258704189222
2.72943652445908 0.303093838004660 6.56532575438144
5.09592069348509 7.57349804866131 6.62780415722025
2.74812558814147 6.75464803746844 5.29170226625066
0.853659128279557 5.57657072232252 7.94041498625496
2.70156659674280 0.242474359953224 9.20725139885547
5.16952195954833 7.59424174653597 9.23160731080960
2.85921259870622 6.80659223471989 7.91905592871063
5.05085603919328 0.822386180428028 5.23191716609926
7.45552695117236 4.76197587629592 1.16087598650009
9.14242246103500 3.35908318361405 1.20675707794896
6.70571010311545 2.48348479652458 10.6688031142800
5.34920152196853 1.07698352840140 2.47370050414635
7.79296679752958 5.08955906481410 3.85519512130382
9.15547885621323 3.38363450150151 3.96816263164937
6.74417641072138 2.98372566279676 2.62551586362746
5.04258531564538 0.800634144984963 10.4700739144056
7.59868496245436 4.87591853540089 6.43014370073440
9.32212679289066 3.55022207571061 6.67283255818013
6.54712805497455 2.60415666393790 5.23082680488667
5.34840049239248 0.944137556338698 7.93319444366497
7.64457018042317 5.05255836484913 9.13468603481049
9.19268415954820 3.50339682773474 9.21542754806353
6.70403261665946 2.93015630308031 7.90695830762880
5.04857813955114 5.11297891313899 5.36462053735721
7.80938423105481 8.42018390769695 0.601767936364938
0.891484348328588 7.79375670871726 1.34156124844494
6.83133357903131 6.67082519382983 10.6101509016781
5.96713013353803 5.91788321373667 2.51716494903431
7.42487197027573 0.654647948310953 4.04654779959947
0.891214521580183 7.73812405579123 4.07073480719476
7.78309667515014 7.61237318112548 2.78124364305320
4.95562242297972 5.10443712564059 10.7812341662450
7.32110314102760 0.682377809586677 6.59982179711240
9.37897458551940 7.69018747937025 6.50200175946102
7.07778171218304 6.95068735948110 5.33761938006330
5.97829423615589 5.70322224320294 7.85863855808205
7.51327326595202 0.728218947770645 9.21571764819548
0.860752079052518 7.62497668795178 9.36253194292487
7.75211387955353 7.49455402136748 8.13288822183881
6.93257282893423 8.67727599469749 0.342914351208829
0.972522101503301 4.60248058025926 8.20483572730112
7.82242722000501 1.06279261282284 1.92744538910487
1.43218041667149 8.33070217844959 7.58031661135335
4.69457212955406 4.63191546142316 2.47963307302809
4.42627283662799 4.85792301820763 7.98771003382611
7.64948635332134 7.80950431675933 1.65224496583617
8.19518474668210 6.79667876596016 7.58761278891665
==================================================
Total energy (eV)
--------------------------------------------------
-740.193892134437
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.962359734238616 0.634413942158358 -1.12894095004648
-1.00944492952703 -0.816318848534827 -0.575419917861977
-1.15481256098826 -0.982743294311807 -0.564729601811032
0.200044083508933 -5.882188680460529E-002 0.544181004471759
-1.43252668248246 0.790836538839733 -1.14998555487070
0.321114853075858 -3.069664412213392E-002 1.44907021870174
-0.497186931822014 -1.09065822969056 0.567602890422935
-0.335538514893578 0.393797524924016 -1.71086875215721
-0.734482621516967 1.74343765986023 -1.47128578697290
-0.397425997449394 0.156461867881745 -1.30499461762339
-0.527069978369393 1.57996750667153 1.67015034677551
-0.287676744880524 -0.772889622361586 -0.291586197428744
0.167409780245362 0.269606956516880 0.202915596421632
-0.666170269688275 -0.547121098843411 -0.416947492221539
0.670672979523494 0.632215484901055 1.01906552940913
-0.700283012041647 -0.106867260796139 1.61483375989204
0.668317581506189 -1.74227753708738 -3.12344040876690
-0.579098962367553 -0.594819907962477 -2.21096607749077
2.40824481333517 2.02776612416288 -0.965584293530539
-0.597847982147590 0.699648947659155 -1.551945746004985E-002
-0.249044570072847 0.870367985764676 0.969318137988178
5.541172862994399E-002 0.761802159099121 1.66275648905188
1.49622201922254 1.71654155065756 0.922710841967625
1.38364536992083 0.813779683778230 2.64531060686312
0.406931491963528 -1.06858383015461 -1.03214308499996
1.40291375207735 -0.529155653228869 -0.262448159721708
1.37332814868193 8.220251824279516E-002 -2.27895811725443
-0.838444147126738 -1.71052270062255 1.24130907562813
-0.127498902179364 -1.09011634812952 0.775653383714172
6.430925336005788E-002 0.526042722704903 0.615447579004051
1.96990815203765 0.202010016378401 1.06104220062038
-0.378742143298638 -0.436111768900569 1.72311292533259
0.456614515617276 0.980471743149736 -0.398015844769335
0.507185312230814 1.48104345118813 1.23886511525691
0.514317526460925 0.743486946482112 0.165048801941150
-1.04031776885330 -1.02262985058304 1.05973518111283
1.85987682317883 1.13871559860042 3.014942267946861E-002
1.20513150009408 -4.681295711461222E-002 0.655676049784798
-1.73628703001844 0.637500941063737 -2.12795675284093
-0.224898979741675 -1.74351772670060 0.354778481948650
0.469815842877376 0.556799814344048 -0.460447179743613
-0.795515447628364 -2.811116579977546E-003 -0.918041370096413
0.504355174292014 -0.188403168098566 0.184375161047749
-1.23905027178282 0.863180468541210 -1.43283175230822
1.59644126611773 1.23591861569515 0.414090613504213
-0.147681542821647 0.911656052841932 0.304199699447080
0.273832108852721 -0.978935665094046 1.55931702771122
-0.975486926356242 0.502796699290275 0.116016430814601
0.493483508308910 1.26137298126282 1.11359652015487
-0.214754217976146 -0.178803295325920 0.554753593061737
-0.309821497985733 0.919566725108498 -1.90343931807393
0.719166090399843 -0.777453524121605 -0.269249376748176
0.967282803763820 0.194272832958945 0.344023322627503
1.02437135248340 0.107176763692725 -0.349050363114210
4.885536902918602E-002 5.975543995091367E-002 -0.836959302695666
-0.431013887165107 -1.25346513160807 1.08214651458935
0.105326643427833 0.681818431540789 0.402951322998026
-0.241867658475883 -0.333625378217597 0.110491544937684
-0.807031390903249 -0.387205827449331 -0.862250718576689
3.983216456957992E-002 0.584760171071016 -6.615352425323838E-002
1.42421457598096 -0.887773142714250 0.324158883785375
-0.508696948016992 -0.227152463597737 -9.630181053364974E-002
-0.777816394497086 -5.033003428720648E-003 -0.632037746790312
0.444120778724929 0.353791801270238 0.216867396086535
-0.467122634419710 -1.13809786913609 -0.344809535738278
-0.373065413005281 0.516222419586116 0.923093334146222
0.842655607340151 -0.359484417439744 1.60679240474417
-0.839621030354444 0.167474671454376 0.316472559612452
0.850692595341306 -0.509396082804484 1.42273862630505
-1.31446040551270 0.529197711514308 -0.445674766327350
0.388187134260323 -2.11536369055871 -0.706612555116408
-1.25600472203388 -1.78323574544891 0.695191332294741
-0.812029383422628 -0.717114828492562 -0.276428799361014
-0.447933762901408 -0.269939537464953 -0.102338556497368
-0.226721279933749 -1.13425003114249 -1.12465390274552
1.34905437717902 0.195150006526806 0.750103708489469
-1.07555918618960 4.931616131045068E-002 -1.66913640444974
1.21131863891542 -0.223783802571594 1.33954535030862
0.477010244276648 0.147124369451226 1.57296194422420
-0.962622668633253 -2.23472146449877 9.981022873277015E-002
0.685251996770457 0.473616209635846 -0.129566667630596
0.985481721817703 -0.937725562016134 2.23438442471480
-0.258760234925878 -0.304800372518768 0.867865655906330
0.402392254034069 0.597537232377298 -0.750691889853623
0.775664129768820 0.157898979265483 2.93867196877564
-1.21662703300004 0.660974981547850 0.542773149968903
-0.131598728010762 -0.295466391852423 -0.128291046898296
0.370006620542969 0.565464276418742 -0.175291631738050
-2.11076299536865 -1.90461637889186 -0.880344477079732
0.821700509727322 0.157440138542895 -1.06266489549393
0.225959797585325 -2.44824553584318 -2.51294713671289
-0.947847005084321 -0.341560797517891 -1.72950397881904
-0.963964135893676 0.660695121405890 -1.82774882880233
0.180963480836521 0.212281568212505 -0.557447286080302
-0.714100061973624 0.280597366605721 2.03238559043233
-0.827853197408276 -0.710437500988582 0.506964287655340
-1.48859930623200 1.22730985685503 -1.25945142276908
-0.195029825770527 0.416829203030439 -0.408833973688316
-1.12125494771957 -0.336723752691643 -0.955092016532530
-2.740652311522904E-002 0.982312454293989 0.265977642050396
0.414822403476358 0.556803468219762 9.012363386679163E-002
1.07608116292850 1.15482776765009 -0.108351529389683
0.290146014408742 0.397886691194140 -0.850131043756331
0.190402401713709 0.153201339817928 -0.295594326601476
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.3203323971117 22.7221383327263 -27.5969190150890
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.2717232184550 -18.1867476914081 7.01792088638620
**************************************************
Configuration num. 583
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.133102334979863
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02764375786239 0.278850269705935 3.238377763318182E-002
0.819831593939890 8.89697845724086 0.167313776519380
6.324518908826174E-002 6.854767269765435E-002 10.7018256617961
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73023684213892 3.85813145477006 10.6487999233849
1.51472768227572 1.78640237233649 1.27761319377080
3.56008481847566 3.87669953209216 2.70156982545584
1.54978267121679 1.69526406497760 4.00001660434139
3.91774890356839 3.97490636276574 5.32328696653496
1.51984134466110 1.83014000780571 6.64184273647032
3.60305214585391 3.84582329621450 7.96701966319247
1.41214649196248 1.87651685147029 9.23948842095977
4.51089189834414 8.56791137640484 10.5685693171473
1.78568290893798 6.17103412530563 1.32294772626941
3.99913087664605 8.16565494967824 2.63180666008163
1.87951305122004 6.17828312268838 4.00274647792109
4.55720649456073 8.60326689450427 5.37400030046180
1.91679881853442 6.04456614611826 6.53412526305844
4.05263437467312 8.17681826411783 8.01665772923145
1.90536318371380 6.20906899651639 9.43428533978248
8.64772592934857 4.49329866311449 10.5868796939775
5.85655330878753 2.21806221584971 1.30773886722716
8.06107658137458 3.95824514976184 2.54027733528506
5.89356225599128 1.72946542028994 4.00840643201999
8.71491212216952 4.43293595799755 5.22301805265305
5.81869222117385 1.80370161499119 6.56069520069088
8.06388116117602 3.89100059761444 7.89169685809529
5.84046559171200 1.78573152450074 9.29857948974310
9.38949633418150 8.88434611811876 10.6828203216278
5.79334927560785 5.95956961464618 0.904427147554259
9.10692199722156 8.82192147920965 2.82053198220367
6.79953492943407 6.69863299755157 3.69408504881236
9.19312395717246 8.91620556044851 5.50600516447931
6.14334925043177 5.88071674000078 6.20703306214756
8.97366896577229 8.84055675388257 8.04345570519591
6.65692725389635 6.51798178957864 8.98651973460807
0.593688708210279 0.895152893663788 5.35252104740968
2.73921931747563 4.58770688146620 1.29783849008649
4.31177730628489 2.81937653048279 1.17820957286591
2.31108007920524 2.50281381167119 10.6134487474272
0.679189825151167 0.984422841832295 2.62481795052714
2.93791108211482 4.62342535133018 4.05441862092185
4.44330560525015 2.90073428949149 3.99319269790701
2.30288760967641 2.55564628581596 2.68402948099511
0.632360338281930 1.05950323287765 10.5728913103138
2.79611401545322 4.57926626486057 6.52332637116531
4.45070046171157 2.98915888720058 6.63392807877114
2.29523129980356 2.39822682129638 5.27176031781630
0.536806954322117 1.25433807154297 7.99570716593101
2.74571970138972 4.61511685283768 9.31414479989447
4.57946592599194 2.95317496639151 9.35602296243879
2.41914449477919 2.48572057250120 8.01747403538689
0.830926159992872 5.35698402887878 5.22592630883077
2.80550364269829 0.401119846681780 1.22394790457030
5.02150922900573 7.57037528357042 1.16672289549726
2.80885455472279 6.87740650028153 10.6569188589572
1.03683415164449 5.61295120078518 2.68974784297996
2.63178483509114 0.198555245568874 3.84169348276527
5.16912100999570 7.75283340448082 3.87055564460613
2.92809695771507 6.87470655148392 2.57151030770627
0.770621349742399 5.49308161480372 10.7353150641985
2.71183491801987 0.356531723263219 6.60212188768048
4.94822675436992 7.54348467662292 6.65497814261228
2.75007626125665 6.85131258264916 5.26783512445189
0.904003857477689 5.56031627720184 7.96034930726203
2.66589230714878 0.282189760752619 9.14611881114871
5.06872656469146 7.56724978230614 9.19402806776609
2.88714882506047 6.82387648475633 7.91970843950199
4.96386317403412 0.807786909281941 5.25777273503652
7.45768973765953 4.76003802037245 1.17769012528426
9.17121220257014 3.38501339398620 1.29225302934904
6.77888087292164 2.42053231567594 10.6668115071459
5.55467842174439 1.04906925059756 2.50555270649454
7.77134338416634 5.13179011983264 3.84930905085252
9.10217234729823 3.26895581518136 3.92628381195508
6.70328226908703 2.93736456016182 2.62248869324927
4.98285530001525 0.788230812753890 10.3948872507435
7.57566338089259 4.77836885669044 6.45213191719985
9.35638022270807 3.49045735897365 6.65377039174165
6.60791920548064 2.54803177149669 5.25210938435732
5.28457372714610 0.985497703236208 7.82263505970201
7.63869941376825 4.99820199105069 9.20385618343158
9.22671586085475 3.49259851973238 9.24470462349633
6.73291396617312 2.87941875647409 7.96979373101032
5.02100008147771 5.14849142956112 5.36644843367803
7.76865738341509 8.46768087492730 0.525684910270774
0.852515493815577 7.75868250780056 1.39852272265812
6.87373149459626 6.69910506137668 10.5362067852556
5.95212223986651 5.96821128218494 2.55734738037585
7.48325685961379 0.695966975002148 4.10147115985124
0.847833193342743 7.71285843336382 4.05938437449513
7.78606883438701 7.65810803190251 2.80897611131938
4.93367757537973 5.03857228858410 10.7559114115491
7.33920075818931 0.623158669946704 6.56364802210520
9.41616014553007 7.54621623883001 6.48401217108831
6.99055264946540 6.92550604443760 5.30742850682000
5.93235235894788 5.83333721792489 7.80451935542655
7.51904365524943 0.642781588032120 9.14265581588782
0.873988288873251 7.57992233197149 9.48016504986713
7.79904982658171 7.43661948728718 8.19618516143395
6.90205471152140 8.87994064389282 0.204414609792507
1.03737401607186 4.65358034119903 8.01577374815384
7.61472306736295 0.840710494248880 1.80944693419326
1.44222246506598 8.31849670103436 7.63079034562738
4.67937081652407 4.56618541503837 2.67739746268985
4.49239801871982 5.00918987249410 8.11385790706529
7.58580014088612 8.05381283089824 1.43338962255671
8.20768222629311 6.92007461064378 7.49669881646888
==================================================
Total energy (eV)
--------------------------------------------------
-740.563324780906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.625271019514147 0.553297346699095 -7.201581773335319E-002
-1.10104404429278 -0.849252290655732 1.90434788577069
-1.99598395174437 -3.34498606863014 -0.946506855565566
-2.13959435334896 -1.38377092041294 -2.05857420944715
-0.694917285670375 -1.98829757669551 -1.53442958768158
-1.13935414236701 -2.41034030506850 0.473637222638507
2.14098359896239 -0.210167841868019 0.388531798266443
0.285923837332205 -0.798011225383206 1.00641948025604
-0.261065259776067 1.01350549795253 0.548255394902725
1.37545344485161 -0.134323980268702 0.383795418285712
1.04764265636583 -0.585973769393149 0.249105022481462
-0.239059811323531 0.693644173896903 -1.10972495910065
-1.34493812629664 -1.07564746264312 -0.703887290751826
-0.631390246296576 3.29182128086267 -7.129896680688448E-002
-1.37754963834653 -0.978448618362026 -2.54758343055299
0.614935985694347 0.327164638684355 -1.61566990686147
0.243959414819791 0.392697254151660 1.59982222634116
-1.07602817593095 -1.01253582301102 3.48633684471420
0.607439912103821 -0.641598322589082 1.52320607984916
0.322603897571063 0.638388571165207 -1.61018541136949
0.745504170753720 -0.957655653806836 -2.13649375771825
1.20924504575983 1.31528508168528 -0.866436394304152
-0.685054210145431 -1.64898538776474 0.359485637568285
0.642638698351515 0.350326419323117 -2.01401307166807
-0.495813887476647 0.389031345327152 4.507608231282825E-002
0.591159688637501 0.104745473801915 2.75283102185183
-7.203042276751120E-002 -0.223142705520037 1.98211024634825
0.408705231205402 1.07789389366154 -1.53303718356965
1.03927944480539 -0.956934232497581 -1.13217340630799
-0.995517093664704 0.854842260283781 1.48337169508508
3.99515718510461 -2.12716128350602 -1.91392078056322
-9.536937015423837E-002 0.650708850254352 1.26952500228580
0.452175119830094 0.445736282150625 0.231522089353858
0.165237690171087 -9.244755923959434E-002 -0.739998573712184
0.896458132141840 1.657374186429185E-002 0.792177374319450
0.767097747143461 1.30620919997885 -0.988357619690828
-0.157567708992191 -0.546493239414303 -0.651406779007438
-1.42030382110874 1.56173613014157 0.547576925430098
0.471548851846147 -0.207666921879411 0.716312833716181
0.519841441645362 0.204481438890746 -0.805781141855923
-1.27274203735005 -1.28805052291228 0.771755601274295
-0.365873922363382 -0.107750794686442 1.15623611995986
0.436209597168477 -8.459752764490258E-002 -0.336111502184135
0.926463303427472 1.34875883051524 0.637899284188394
0.507887255062984 1.15693563034527 -0.987128068184377
-0.566766976185497 -6.062100037273769E-002 1.51830832793702
-1.66457042624991 1.37532624402707 -0.311224335827309
0.992211177745953 1.91401461603378 -1.02333265739685
0.651527077177718 -0.561998228711481 0.151566816343035
-0.913684847238843 -7.582519510623549E-002 -0.516062074846142
-0.707586558698141 -0.763776010231122 -0.194367988575565
-9.379894369218315E-002 -0.674779464714797 1.26171437199740
-1.19073582786520 -0.928654918789996 -0.292388519897004
-1.727677262228615E-002 1.56195666811545 1.54575406507516
0.499867288541715 -0.241093195054530 0.535342177020694
0.370777529947756 0.558130434476733 0.757962989264704
-3.219119536495215E-003 -0.411166757168334 -0.899617054472335
-0.214504875413582 0.672893214304397 -0.255382513202707
0.558485795208620 0.289934851762407 -1.69914746319469
-0.226618030705222 -0.997170530262779 1.10951952109613
0.227994447899355 2.36251294209971 0.113318215590785
-0.156628826744911 6.054500454169401E-002 1.06164244296754
1.15758413523721 -1.967869568603306E-002 1.02961566914960
-0.881434758827218 4.583171852446037E-002 0.989342200932052
1.49808245876736 0.846579847945580 -0.307469102127205
-0.108869952955442 0.909224261026542 -1.93436305845460
0.720961379115480 -0.406372194845419 -0.629204651103108
-0.333093760498243 0.108454111743764 -0.869129075304252
-1.63176301510618 -0.558444842327173 -0.946603323185046
3.753030429171064E-003 -0.760624549144060 0.191813425244543
-0.447768572804608 1.27561710337444 1.12642238387917
1.24276998222964 1.06809151756815 -4.094830483723065E-002
0.435233407993630 -0.776939418021104 6.898446363680080E-002
-0.646383510671464 0.873573163189737 -0.219487000500023
-1.07992880633233 0.497672582500924 -1.646029777989747E-002
-0.722058338161382 0.959003528792916 1.46103437269752
-0.681385996583970 -0.614502174682153 3.03352871034028
0.594775489841526 -0.229170524879133 -0.568326772179374
-5.794285032675855E-002 0.616649530540517 1.20005280588484
0.723456683282921 -0.617415507452741 -0.191636868385749
1.48999835073866 0.600783141665179 -0.267155677607278
0.399059208272333 0.400381472507297 0.135886673171576
0.614376076599574 -0.235049623741679 -0.991605603142808
-0.338967990372529 -0.199884793594314 0.719023055235734
-0.673008206907346 -1.04481100876983 -1.80884492586041
-1.19052324936734 0.124530175423813 -0.846621378168518
0.786139172595127 -0.277400263972397 7.233169024083050E-002
-0.288626367729272 -0.364274350001812 -0.182440301945699
0.630797278265692 0.536123778726439 -6.966074405874995E-002
-1.514999728539258E-002 0.371179277842852 0.189134976012095
-0.126897563824450 -0.374275445894491 -1.66144456273097
0.126529466096534 4.502986630974872E-002 7.300157516923271E-002
0.436293781206443 -1.24940565513685 -1.72700389579417
-1.33750683284121 2.45530666193808 2.60862402888329
-0.485769565833964 -9.225635569338313E-002 0.525338288538312
-1.00763601827083 0.690688871218016 0.952534305737351
-0.345978668446362 1.810826449661132E-002 -0.275583705711019
0.551284439917170 -3.68294748714956 0.444370322777054
0.247852248307407 1.02463586611247 -0.599430871253402
-1.67683246146741 0.784758577012336 0.399738248392375
2.56911239466827 1.88164549924791 -0.812517594189481
-0.792007019616556 -1.44991851248664 -0.460696435046750
8.830286977122795E-002 -0.621613116052027 0.989504464995660
0.785435303737523 -0.667524319764770 -1.55046637960045
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.2697378524384 49.9641655884877 3.54245633790679
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.25962951582044 -17.4292758207852 8.72037274232055
**************************************************
Configuration num. 584
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.133102334979863
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02928982289788 0.278511772581295 2.966945829961376E-002
0.820653417550102 8.90541716285728 0.175784338407399
6.319014381111114E-002 6.848801241841548E-002 10.6925113571339
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79154499152718 3.91290959039692 10.6251248537754
1.53452744602163 1.74624091566395 1.31097462208535
3.64153405132733 3.84915995055141 2.60864271446287
1.58139329987109 1.56401834166355 3.92200093424850
3.85681016325106 4.03553430204425 5.24765488492867
1.52566834204950 1.85806626073369 6.60744163918979
3.64826828124299 3.91139600465496 7.95840266636766
1.43503951596794 1.87870544135039 9.31286855332144
4.50681726163773 8.64520768401585 10.5365489707780
1.83006583152234 6.17455214495729 1.35137157643676
4.02127915852757 8.16564794336733 2.62067943689590
1.86516775004862 6.18606051125405 3.96555668823591
4.54277988543279 8.53013802690203 5.33823629008734
1.86195835943022 6.18056133597768 6.51304504463623
3.96357063654028 8.18556770879719 7.91965580860560
1.91963888255794 6.20061977892589 9.41163517181209
8.67767881113417 4.45582126372403 10.6628183220037
5.83699808902654 2.19725029777623 1.40570194112235
8.09217652206363 4.06471008683008 2.58742284220541
5.94248707092407 1.75987100631242 3.99494486299267
8.72684907663264 4.43780459325976 5.19389895737593
5.80433308340242 1.85695918212301 6.55857474220113
8.03489811272679 3.85690097827220 7.88785289806671
5.88789258478086 1.79485217194123 9.25562853765457
9.37368531148035 8.95702200774968 10.6702648445794
5.90263680327651 5.94445160956217 0.933018939997640
9.09223799153331 8.84043776072956 2.82515312064943
6.76895967322670 6.71133389005371 3.65545913271501
9.32038267086245 8.93183789520421 5.46758725037877
6.13422027630762 5.96590719512784 6.24115831640823
9.05162615656150 8.89327783900201 8.09796671184802
6.68393376298885 6.57245140158950 9.00719008746347
0.677287198406681 0.853393779338724 5.26995743804715
2.73846505056298 4.58774170821772 1.22783665009347
4.39070989217569 2.96497253237509 1.29256716254882
2.36079631835501 2.61809251545756 10.6000697696914
0.673248038234096 0.962389761981554 2.56489990562607
2.92546771749887 4.74637754866106 4.00883458331582
4.50627095412001 2.93765588462915 3.97744984646141
2.44062785710724 2.52304183765713 2.64854509837533
0.586373884736821 1.07855934603130 10.6565294499804
2.69477945461671 4.57847952074758 6.60289840978026
4.54829840429972 3.10811531828645 6.59525721654790
2.28946727322908 2.49942514704505 5.20011684369024
0.556797793479466 1.36714289957986 7.92308672779388
2.72089988150925 4.63145671409777 9.37835724218928
4.49166612689505 3.00661251865460 9.37343054637367
2.52461493520357 2.52715513343879 7.94690489916151
0.851577070816026 5.39343692518156 5.19098323481736
2.71356347130009 0.369901121325870 1.22382158303159
4.94423113840044 7.53166897068381 1.13114335330291
2.79352250691943 6.81667475733702 10.7451932841645
1.00668471439784 5.59602840601365 2.68334621459929
2.69534599406682 0.279310894510430 3.89698109207910
5.24152017692453 7.76710385513138 3.90067917695913
3.00021463023846 6.87032735277708 2.67013391494085
0.712853923937996 5.47784127084063 10.7176352500960
2.61061523086003 0.362625405635007 6.57019363229377
4.87959910946226 7.53780394980536 6.62199914888430
2.76038186905173 6.78814759755925 5.27426693448325
1.02365064550908 5.53596757647686 7.99258557757619
2.53110060645907 0.330232606225661 9.21091402793226
5.05151464081595 7.64304502444146 9.12598225707863
2.75485042139568 6.92243530838645 7.94493573073219
5.05612631779431 0.786883657657557 5.22653959792009
7.44695206298409 4.88700872294870 1.14937598329152
9.11752815287727 3.31998124592723 1.27679710239836
6.72577158410094 2.49394209373229 10.6903948537320
5.56763598471748 1.00877629732046 2.40958839463469
7.68593115900287 5.16026782126014 3.85123664851289
9.07537222621238 3.36267954842588 3.99303613850798
6.72152187682436 3.08583651677943 2.63467653443916
4.99539643719132 0.781116606440014 10.3875024859506
7.50112957569396 4.88540862019243 6.43537038742464
9.25950226440435 3.53904241906165 6.67669475200756
6.55693617275496 2.59612773941350 5.33874144017873
5.27531024865763 0.956870828191984 7.93051772917915
7.77281887539183 5.03154295912153 9.14096257171365
9.30456961830656 3.54048546301438 9.27101772391139
6.81387352222635 2.77270063850735 7.99021864884357
5.03762436907847 5.29296066027201 5.29391336849951
7.81844971761491 8.48181168721876 0.596923915569038
0.991557742176140 7.83763933066778 1.40832699391114
6.93218285458152 6.66875207856916 10.4996513631906
5.94200501700795 5.97384037341380 2.53070364842737
7.38373027672451 0.693541300517600 4.06799083766832
0.989278347198128 7.74628540154517 4.04660711556251
7.73179020026645 7.68601604278339 2.78521054370824
5.01543351522596 5.02230303074197 10.7652761323748
7.46272485119237 0.613034224197370 6.51360941188358
9.44618269709439 7.53110395657725 6.35361976946907
7.01323113319555 6.99158283674843 5.28499062175111
5.91736441026745 5.80215085836538 7.79356566036292
7.48083141953896 0.804263693421279 9.23453373641322
0.904673378041702 7.63439887405825 9.52267729633031
7.91111158516091 7.43210089797888 8.18011585170742
7.04803018807622 8.95268565021889 10.8313117778882
1.03529801968716 4.59595725853670 8.06823475936966
7.75179292565084 0.864746741714260 1.73140274935029
1.32256083920261 8.34710957272502 7.65050210877548
4.61223979113012 4.77378086915737 2.61095620804991
4.57546365467911 5.01421938672479 8.14676221282122
7.68594535750542 7.98984326965672 1.56837922505274
8.37379958813724 7.06646605266713 7.34445379779383
==================================================
Total energy (eV)
--------------------------------------------------
-741.262074021852
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.84051161599149 0.904967462078621 0.182010922600562
5.448556114790763E-002 1.01162084026508 -0.759205571625749
-2.11196952079348 -0.820360239833605 0.949379384482184
-0.282924645501322 2.52487011435773 0.232388025179438
0.627235214149060 -0.178489595999941 0.498236877106205
0.636542512012931 0.206506757313467 0.709522258658728
0.155317742791310 -0.592269589950804 0.473605575781302
1.15016530483277 0.691124624047864 -1.78593804653002
-0.150708858087781 -0.200384874811766 0.534451279441056
0.327363389221859 -0.639892617004296 -0.598321591837669
1.46327077571742 -1.00772318113408 -0.117118448663895
0.955006563629713 -0.320447233888661 0.132728087735220
0.786668546499726 1.43609581245662 -0.605369707584058
-0.738595131391801 -0.964697195575110 1.01848875596437
-0.609341886310803 -0.664389952594534 0.882453202226076
-1.001900150380447E-002 -0.294435645988029 0.560719250212011
0.295638819174900 1.11067052349307 -1.35631242832802
1.46578281092867 1.86837231160579 -1.07697415790191
4.244764029355364E-003 -0.928559809599472 0.103815656649975
-7.817839147586937E-002 0.720074474635756 -0.266256179527544
-0.644966229535826 1.68109756136739 1.02135576057727
-0.428005875644836 -0.912791226855477 1.41877493550143
0.287685311231886 0.876682663420893 0.407027101080441
-0.260124489135953 1.32025660727791 0.918989818801141
-4.505103999324728E-002 -0.726917218869358 2.00622347858951
-0.790612761581397 -0.620437932827640 0.288369326807826
0.725886897734913 -0.849854787944910 1.06626589018261
0.188698827120976 0.461229021569486 1.64116694114380
-2.43317547143345 -0.874558809469161 -0.907239471055717
-0.130490492996663 0.294398868291704 -1.25825146382240
-1.01139154593799 0.314782366952997 0.146503980425022
-4.003728216519010E-002 -1.16863662926691 -4.35577117864458
0.222518653930567 1.45964496359895 0.291143827260399
0.198730481952860 -5.183622602995220E-002 0.975124402197902
0.252146961422843 -1.32112798042347 -0.772563664758016
-1.01417233426668 -1.85177725120120 1.06678117849062
0.667108487807874 0.490487852826215 1.74924015788319
-0.144533016680864 -1.32778830855026 -0.464121995628727
-0.209277174591258 0.374604158239011 -0.104849625724861
-2.17924823234077 -1.11566797107635 -0.294965188030159
8.558511787823271E-002 0.229042214398854 -0.785350029353858
1.51947022599072 0.804528132681819 -0.906337890001684
-0.393732714774325 -0.378574852658250 0.123190762317248
-0.466869626475420 -0.532310182000422 0.578756518350349
-7.059935529372549E-003 -0.636635970556455 0.847167016660106
0.806662849783306 0.513908120893365 -2.080873561849587E-003
1.11957750898864 -0.497173811436374 -0.954777088601012
-1.24837925547847 0.110064259551128 4.471000679805142E-003
-0.499890306147215 -1.65558122091697 -6.156395053815647E-002
0.262702696903209 9.228227915073967E-002 -0.325067450100113
-5.311021968326715E-002 0.266196983543111 -0.191146034120843
0.111503943703337 2.628112246888319E-002 -1.31819335149365
-0.954410243025584 -0.248321389013492 -0.921549467503553
0.727901533957475 -0.970105299596755 -0.466719654412487
-1.34676994847934 0.342807781086111 -0.878417552968460
-0.843944914904305 0.189121286184377 4.783292023244769E-002
0.974092094742125 0.641689437096684 -6.314976460462157E-002
0.848048310503939 0.218054646525649 -0.499787440515291
0.747011553342523 0.171635255767456 -0.900911425961942
0.661186391772663 1.10517459482593 0.576736357448009
-1.06985165029694 2.03670715054970 -0.191885376539583
0.985399125719068 -0.815986333636153 -7.172794944660293E-003
0.220065580539581 0.338484724486530 1.03135365642600
0.992181192274102 0.739705743664318 0.236249897546507
-0.908534092937529 -0.159831711274534 0.519673614305662
1.33898935407489 -1.00021957910930 6.317570355087801E-002
0.217785703005241 0.919244592239078 0.850563336254872
-0.979981739002797 -0.141530299715023 0.200409879545424
-1.18007378911414 -0.563313676753616 2.30943195067408
0.884125297913692 -0.164615902383163 0.218233028295191
7.042669107132074E-002 -0.692771983755017 -1.45428798658849
-0.204973426636254 -1.71959613648924 8.448357089974567E-002
0.402217813852141 -5.224752451454028E-002 0.151703805792805
1.48531023358566 -1.11530628405477 -0.386950538677759
6.205244015378497E-003 -0.111518782950360 -1.26801777224800
1.04797221899834 0.799626539913338 -1.45898554613706
0.173362724862619 0.970912478732448 -1.64672870663954
-1.12986011969555 -0.260506912686334 -0.266971651224250
-0.111900102301890 -1.02304624995785 1.01990515482386
-0.651657768599738 7.494021545101179E-002 -0.389881233399032
-0.422568248172006 -1.25890087257796 -0.108763120738981
-0.341288188765203 6.817692864293337E-002 -0.682845410986860
-1.06319219796793 -0.824249905473429 -8.047724679005221E-002
-0.581443588629581 1.58501678941830 2.56459992108898
-0.537916796802314 -0.246164904064295 -0.579417272398268
2.10155924413602 -0.830763906635881 -0.226797813026743
-1.76939591693400 1.43036261558425 -1.03102710246562
1.50085891996457 7.878085218997004E-002 -0.268728075313526
1.18153043303396 1.56667931274066 -5.577595983076543E-002
-0.188050491212067 0.480673420349438 1.37524116448152
0.826505838632775 -0.542776313812339 0.151186197501676
-0.295262965647083 -3.499168030155733E-002 5.025623985683268E-002
1.36631049523033 1.15788164243756 2.03886435003726
1.51727912637754 -0.988084854950839 -0.966453805591895
-0.903519222483263 0.676731897643981 4.440016619393524E-002
-0.834351322287769 0.739140932596913 0.197280765318333
-7.451293094830805E-002 -0.598159380979147 0.901490524217426
0.255247643659673 -1.83067366273312 0.158471560836742
-0.365328031227835 1.22959792257935 -0.226893894178689
0.522608996437342 0.230187560928039 -0.354891949225602
1.42055090248134 1.19615032197790 -0.163389172022350
-1.30277117207911 -1.04900606758955 -0.302564348486411
-0.684213688569820 -0.177754861390654 -0.247635839807476
-0.263314891962758 -0.208235684490395 -0.282182857275398
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-43.4122270906684 26.2866492830803 5.22895664490311
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.76663134258409 -18.4132493353314 2.38113259768050
**************************************************
Configuration num. 585
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132918099927720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02271022181425 0.286997153959638 2.890598364379903E-002
0.822856176287134 8.92921129867789 0.178148264069861
6.314998149012734E-002 6.844448288402226E-002 10.6857154227151
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76115832260064 3.95838605089218 10.6390559307772
1.55045002143091 1.73676948157137 1.28583739419292
3.61891054208431 3.77992120908755 2.60889759304918
1.62693222791334 1.66877334296415 3.88202323055976
3.84079657128804 4.02562049133358 5.26254612013162
1.45847200907606 1.92474318470283 6.55451164022185
3.65643571704356 3.89398341197119 7.95692001198010
1.53284973088816 1.85144854669367 9.19562075802065
4.53323153324515 8.63152135690705 10.5758237227093
1.88075209936385 6.18378876353490 1.34038357095064
4.06845373705172 8.11848306748230 2.63917149491186
1.82945013759906 6.09793853777548 3.98602873648073
4.59544983934926 8.64107932850795 5.35348635382914
1.82487098092380 6.19783223993794 6.52982706782674
3.85302308256667 8.17787432251682 7.93212820128369
1.87197078988072 6.22468947908662 9.42163027428838
8.75573880004891 4.51052311124144 10.5984313629163
5.90465471372950 2.22438961573215 1.42334528998336
8.12801513207784 4.12908501103205 2.60156647334341
6.00170153311901 1.86789869818216 3.92617578530767
8.63319751242647 4.57202652004138 5.17976030647737
5.85611876698989 1.82462352593254 6.54625208435596
8.02031764364411 3.91816139146312 7.86391507559172
5.91890255666533 1.87786054145976 9.27872665706567
9.34972991899739 9.02983462634023 10.7827012665352
5.99632329855482 5.95756522541122 0.907624596157324
9.14246204003762 8.93317704104416 2.85371136552944
6.75919041323879 6.82737872536709 3.66444643355794
9.26662936052565 8.94895845840271 5.39712506621764
6.07449149780233 6.09836628928898 6.19215927341201
9.09786760338042 8.90687855085590 8.14494315312119
6.76255052446709 6.61176463640682 8.93804434386801
0.612582043963820 0.980371004054826 5.22483627634246
2.74268802973848 4.58166802441585 1.29748751785004
4.41503816581703 2.99501248502513 1.24885386319600
2.37351847083441 2.50932075345178 10.6473542615566
0.686957650227858 1.03336483574691 2.66581798501258
2.84965797392462 4.60438365182246 3.96397299917808
4.51758069429276 2.95574734899644 3.92688725265802
2.38440473988716 2.53892829637721 2.53778920601237
0.614613626309205 1.09244245651031 10.6269485572366
2.80182986393296 4.67891252376297 6.49698891654560
4.53747646139418 3.10634634432080 6.63105347421063
2.28388470381659 2.52180910223712 5.17253440415509
0.550591281581600 1.41116229276380 7.90262774334726
2.78392458419391 4.72431290383259 9.41602527394537
4.53439501669362 2.98136893281982 9.32248937809967
2.46418353776052 2.59271323567433 7.87532612822925
0.842105984412853 5.37817909063348 5.17914223630777
2.62997314068271 0.325206045975913 1.24082159009402
4.87420357258533 7.50266188431737 1.14391145475770
2.76337318740062 6.78322430095842 10.7001345185082
0.860354890977124 5.62488408179483 2.60390663812274
2.86870996376420 0.278602136205165 3.76513027738922
5.26222949803612 7.77898385934107 3.83402538499022
2.95492944167561 6.86078123984992 2.72701683922463
0.789168058429542 5.54063311549003 10.6630541109206
2.59726748089573 0.347560578556605 6.52253299355349
4.93054454254764 7.51896535092487 6.56684190819998
2.79463036833526 6.86923735409200 5.29919456170326
0.967608054475107 5.56162506759834 8.02033509316488
2.53855478979749 0.295914653766804 9.21609366631768
5.01927327672083 7.74603760448306 9.19334738343478
2.68887907331585 6.99893214512217 7.96109647954751
5.00573038587463 0.818812873179145 5.30848448938966
7.49719721008692 4.88171311241420 1.16116332685570
9.18218680613229 3.49310979925454 1.32514485349282
6.63025131300971 2.45100742465545 10.6971785469629
5.52881423175316 1.02931678129923 2.48746484517267
7.70560952460661 5.24886644170671 3.84889652445508
8.99921654916396 3.40307636299313 3.93615591714541
6.76003292780284 3.00717321370403 2.64954983610614
5.03900208962378 0.744306481225457 10.4890342248916
7.51029421538104 4.86967282548380 6.48938953165392
9.25353523797025 3.59462490863219 6.59518174204258
6.63652661178826 2.66201510091001 5.25029985079216
5.29078865732858 0.993148331110982 7.85497643512477
7.70038619168873 5.02040759204068 9.14272423646604
9.31073432003348 3.46278285239016 9.36973579925805
6.80431558860260 2.81398019870406 7.97143907043399
5.07108149802634 5.21193931324935 5.23195136317642
7.81628007695658 8.49923831265769 0.664477263657959
0.991011656104950 7.92985263674418 1.37619646329822
6.95405260075639 6.83598069894195 10.5255100637839
5.99773900057673 5.96974144688841 2.48700091668750
7.45049642645686 0.654972895739145 4.06278990726854
0.887526528640408 7.81650053177555 4.02213164294676
7.86219261451728 7.62913831017501 2.77603751773250
5.01774945176982 5.07885354245333 10.7380468470180
7.47607209294671 0.649052655592144 6.55741162074798
9.37696388238942 7.44553701727942 6.28721049506662
7.09665364049750 7.03879480433114 5.29343872011142
5.89965516199544 5.90352457210719 7.84831734614563
7.51563599874921 0.750473229572819 9.19685652379387
0.895230908332063 7.75921137594476 9.49816536403394
7.92353052509987 7.48147701776873 8.14519904923240
6.76913774320892 8.90778678423172 0.347019803982828
1.09051585375811 4.52367287317672 8.10215555323072
7.74569145947610 0.953196386413231 1.61277624674949
1.36101625145706 8.35007776621374 7.53642719774822
4.78460487730527 4.78317279889124 2.59255225407506
4.32827503946991 5.09447725182810 8.13344320570781
7.71224135823272 7.94015163847604 1.62410053349136
8.50513806000368 7.03139394796520 7.27927771313728
==================================================
Total energy (eV)
--------------------------------------------------
-741.203772315381
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.787747258659517E-002 0.605949640965691 0.264386613919932
-1.61368938403243 -0.474858617841801 -0.792109702541900
1.98864936680529 2.66294964638977 0.318226738413886
-0.551248638908022 0.142119172939222 0.609668548039764
1.34544935265663 -0.316805586701040 -0.550512037241299
-0.469046771148158 -0.706543844492827 -0.287952811318176
0.595940640393234 -1.05749002407796 -0.241993443076296
-0.290931359882213 -0.193085469949531 2.09619657409726
-0.863280241456043 0.790147064515507 0.187041741429466
-0.682382507339515 -0.647102878259893 1.01313925130339
-0.257131156536795 -0.217218948338514 -1.60472291246250
1.23479307387204 1.10648166084695 -1.55254712589189
-0.427517414819393 0.395379279120508 -0.836127860942990
0.684397400454662 1.022859828841419E-002 -0.493058334090603
2.12768846876571 0.454035710292379 1.14073318632613
-0.176085148398496 0.781775915474985 0.459945823016404
-0.334530381407472 0.576117202756266 1.17172378361657
-1.75949986189112 -0.107164124381821 0.777853947632874
0.498638633079470 -0.913539746502396 -0.332654377394112
-0.456164981354924 0.222489743773693 0.548837116589087
-0.317229207671763 -1.58005150501827 -0.318442849595305
0.617361442578200 0.368371333020487 -0.120840267726688
0.158579116515744 -0.459290667842343 8.294967713351981E-002
-0.720391606887579 -1.75490437349373 -1.44867993605324
-0.487007725702302 -0.384142753843303 -0.992415026083178
-1.63381802996101 -1.40241427329340 -0.488041888107076
-0.466048745390431 0.240891703400240 -2.27277294608951
0.149869311895628 -0.949073358746854 -0.671619613931366
-0.315341489652457 -0.229377935818189 2.58272299404959
-1.36591562382068 -1.18879463673819 1.54731798777757
-0.253484489503590 0.149138044123403 -0.637193619166853
0.489499692885274 0.251237471574762 1.67940553709333
0.455637176869949 -0.235862799959425 0.500119648894449
-0.121690005161010 0.519284124612774 -0.382296426651698
0.852515255314719 -2.03995490607695 -9.164798683423338E-002
0.824848138341255 0.821558661462073 -1.79697376483371
-0.393192839174807 -0.435228182294684 -0.836954056341048
-0.376023629780963 0.665458193888656 0.265259198430803
-0.334870791595393 -0.559625190877831 0.987781655911828
-0.475726034865389 -0.637133440656841 1.73574492066162
-0.416091509030645 0.307183819421440 -0.246647927357389
-0.439274954139914 0.193656082215002 1.14275094911343
-5.487706330449588E-002 -9.805792066643750E-002 -0.942611701029246
0.580829670603358 -2.764378268427271E-002 0.793063439433447
0.126147722265267 -1.27838046627810 -4.178817520714500E-002
-0.308871331176232 -1.44816814803564 -0.541752630642751
-0.763794289545779 1.04960547850553 -8.816784693377513E-002
-0.310678530473538 0.480223105973044 0.691739078741908
0.365530416950643 -1.37238189990615 -0.182002786810567
1.36186036093047 -0.818730117775897 -0.280308446035893
0.339799039082020 0.278952524876043 0.417393745776503
1.11718153217638 1.22483995644536 -0.268366547543180
1.63966925861724 0.419205801943087 0.429242808036090
-1.98904479498695 1.69081106645040 1.89172344404657
0.718831181741815 -0.660491955340102 0.816039059545495
-0.793467943676191 -0.105317635235349 -0.509449502099256
-0.664924504229159 -0.234896746828313 -0.231810376845619
1.06259548260194 -0.107335275811621 -7.967837254448089E-002
-0.416672025428095 0.909220489866505 -0.561663478010722
-1.82111389633109 -0.789690387588782 -0.291718784299122
0.197248907123049 -2.58177186615878 -0.424890053844900
-2.071828746477168E-002 0.705460378461685 -0.719263247014730
0.141163459964273 -0.772042765556121 -1.17747633381745
0.622466980428229 -1.09887694959904 -7.169349444558497E-002
1.06634876269046 0.868976911068375 -0.766767112150458
0.110586090663733 6.963908821430953E-002 -1.56822796871063
0.715643082801539 -0.896584592448652 -0.114490176620461
1.71285413692324 1.07412371389649 -1.07829798171035
-0.448164615167035 0.369007538288850 0.500938358945723
-5.957949497002001E-002 -0.341116431031178 0.559212304894052
0.574720846051988 0.676963834431854 0.418597547145658
0.833299138574063 0.191343770863353 9.553896631936924E-002
-0.407485758127819 1.509363805023195E-002 -0.686700729565126
-0.367113249786058 1.24274792266534 -1.24494252783931
0.433899267798701 -0.515703685747263 0.195022827407033
-0.743389932673732 -0.730349922666668 0.926746537970378
0.215791441046100 0.744040738524390 1.44277560017911
0.553721206142339 -0.185373708225539 0.504567169515289
-0.541568755180803 1.03535387678160 -0.908437146388611
6.695611793786274E-002 0.220975188698583 -4.381566594195536E-002
0.839191552734494 0.546047819179472 0.732415385307853
-1.63557770811199 0.882369850716519 -0.654077376096950
0.390003131514580 -1.82155296584075 1.84382607993178
-0.899743136215730 -0.658081827665655 -1.56660101456197
0.335306600269968 1.23169011782277 1.38091349062043
-1.56855547387486 1.41924244300498 -0.981816098511356
1.73008242820783 -1.56528009769462 0.564194593353605
0.248094225956592 0.857746671194392 0.418489977430671
1.28593466659793 1.15697555053288 5.853661092078367E-002
0.211478019751046 -6.961265455088257E-002 -0.190102785348067
0.613509925664361 1.10805038883407 0.772487999513218
-1.22471331824315 -0.110250440093997 -8.154880932180798E-002
0.163642252636479 -0.445366479347130 -2.11195340174114
-0.584832849116863 1.44368556688856 1.04056686530588
-5.324918636186485E-002 -0.563728795031477 0.399552167334926
0.202624092762647 -0.315939955922466 -0.860567829377654
1.33728789221549 -0.198058722338084 5.980583048996204E-002
-0.165638807515597 1.96217132381154 -9.565631398534133E-002
0.402030311081877 0.354529294531904 1.46838135001681
-0.537580457648642 0.605565618992047 -0.378556525642060
-2.13342968120050 -1.39966646934573 0.160298339567401
0.953611233374551 0.233198903829443 -0.403866718975932
-5.213933992921381E-002 0.158654125575638 -0.603619242663393
-0.706545798148812 1.21296873754265 0.100314045428103
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.2656646002013 7.14082522172610 -11.3735360245256
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.824308078317062 -12.9915880579710 9.95326875877075
**************************************************
Configuration num. 586
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132918099927720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02108225909056 0.293141193405174 3.201976065338129E-002
0.825404430583738 8.95688111369283 0.178397664679977
6.308678474601075E-002 6.837598771792658E-002 10.6750217945090
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73142613289446 3.99339660146802 10.6024754277720
1.50403537724944 1.71583217884822 1.25059250028250
3.58650185963344 3.84984360554312 2.64225908592809
1.58118887450956 1.74490016142884 3.90731410635093
3.94243333907682 4.00552299973305 5.25726219143494
1.38986714373375 1.92515331847739 6.55043005672215
3.72958063007211 3.76958666587417 7.92277622994832
1.62924539557463 1.87049895688293 9.19956776207685
4.47408749644009 8.59464852713760 10.6275206784527
1.88753282791533 6.17829667415268 1.35562764859162
4.01630840902289 8.08314199907260 2.60250632156451
1.85714398078049 6.10919178086247 3.94639007985328
4.58739505673247 8.73947762812197 5.32835363305991
1.89260725189981 6.16572577863298 6.47225430829408
3.88056773222506 8.22811600676548 7.98034945005125
1.86379019215887 6.27324763073272 9.43810833000101
8.76992813491269 4.50194671697682 10.6073367003519
5.81750327946030 2.23452575338144 1.41613919772689
8.20511379168892 4.20434639091737 2.56274033398489
5.98248476121496 1.89826358646668 3.93965902885181
8.57771814991221 4.51955737774975 5.14170317528198
5.89075040623234 1.84760694180012 6.55921526900520
8.05500542341828 3.91574852707501 7.88603037970618
5.90893268324062 1.80312286829698 9.27434622227527
9.33648666141407 9.07201533689264 10.7728174745934
5.95517242483071 5.97860141534036 0.890276085743131
9.15877405326865 9.01921332317626 2.83795990854598
6.79707517774199 6.82797480746804 3.68208726148492
9.25574436297247 8.91406844308451 5.45847240558070
6.05262683947192 6.17748549578233 6.26420966409424
9.12905729578347 8.97877308910021 8.17318797673882
6.82952996644497 6.56600648684276 8.92591910230111
0.566827108061653 0.996665368901482 5.26781758108453
2.73239380847846 4.58023354478261 1.28529447039927
4.34212891208911 2.85545253887842 1.20187288962545
2.49169985279462 2.54611541059535 10.5418534048906
0.679677147318142 0.985180523922086 2.54741473013672
2.80979466767309 4.62250340168188 4.04202618260433
4.51692996538627 3.03053576512716 4.00351227329388
2.36592286878573 2.48505268621117 2.60407486326301
0.603057460259831 1.17814982077348 10.5361896611878
2.92356330456589 4.75777623693192 6.47442208292689
4.53935866589577 2.99281002442683 6.52434545849915
2.35614268803607 2.51480638216699 5.22594435173325
0.571277778874991 1.28967482112772 7.88262149793096
2.76345038096768 4.66807245517742 9.34702083297882
4.63987124750675 3.10548445705898 9.33745699479616
2.39930836203578 2.66723436189189 7.89216379958197
0.839829914979861 5.35707586355513 5.14700961819964
2.75598119817222 0.290172293628177 1.25969984736451
4.82309373003908 7.43699844783186 1.21133528461347
2.86024089667724 6.87397973154206 10.6539507569997
0.918326548467666 5.69810538860306 2.57479513101759
2.80833022557227 0.385804207613525 3.83755087925410
5.24195197315966 7.76504976324571 3.90558967706443
2.87220784992963 6.86599422422526 2.69333904317072
0.776474831609560 5.57743425685171 10.6776001738283
2.67658698580198 0.340413942812242 6.57486165937782
4.95346463386015 7.53902632855791 6.50207663874639
2.67461644379123 6.89739445475828 5.23130378859780
0.957912460556006 5.48656276003472 7.99333080405066
2.61717318739122 0.382773832554704 9.19732484748042
5.02255604530316 7.72006155653947 9.19224055593552
2.77497483617810 6.93042371820563 7.91822861273039
5.00609729635359 0.931284499173975 5.24624397603296
7.53150236416891 4.89168414020982 1.06878024192161
9.32095752250777 3.56446411374029 1.34920853171645
6.70460274373427 2.57855178252679 10.6281290595807
5.43200309824322 1.12668677333634 2.58106698400985
7.77105174165298 5.25963125748942 3.79313721327199
9.18330461709577 3.51565036753379 3.93203993365201
6.85877702487794 2.97174000726813 2.71710362992558
5.06026962166779 0.678048871048533 10.4456821349166
7.51383618837617 4.92038354490414 6.41890518439357
9.33501910818733 3.59473935151576 6.55919986049267
6.63788272934227 2.63761877193528 5.30171328280451
5.34644626546704 1.08873970788864 7.91765240232231
7.69271731499603 5.01907906305079 9.15168387758391
9.29875343620639 3.50869471267429 9.29744657153707
6.88092240536601 2.84906541957271 7.95647149720559
5.23595454686734 5.10380099450359 5.25064424832303
7.81516873365707 8.56476777139710 0.690195299334319
0.981910267607557 7.96774513459988 1.39355029266409
6.97691192214431 6.78954472254029 10.5027744943240
5.98221329242715 6.08624381702407 2.46188340617285
7.38484115574338 0.736298273053881 4.04709506584951
0.961386368480112 7.77156099962803 4.03354022702050
7.91069535173893 7.67918780850644 2.78122565926064
5.06302995852498 5.14320364727088 10.6461042719708
7.53312066486179 0.602041194503002 6.56072950307201
9.36577892704978 7.47400891512670 6.27011830625646
7.06517652743772 7.04834096749500 5.34899556337520
6.00155754338573 5.93568147623525 7.81740640704242
7.56230964400365 0.854614187664800 9.25866278857987
0.864752979669120 7.67573702964480 9.50286331634278
7.86525743171763 7.57610167658248 8.18889017456803
6.92926228713247 8.92675322083251 0.385952594784941
1.44195925542262 4.61255424933553 7.84421949897043
7.68307571442488 0.975340550583645 1.70373938510888
1.32647502754659 8.39882506808836 7.51402172836439
4.63427551958352 4.82246316971805 2.63685594788677
4.56622257977131 4.95206075028328 8.06286503587976
7.59091844531152 8.09347186624795 1.61953981759070
8.52439572821062 7.23685022870003 7.16470324675547
==================================================
Total energy (eV)
--------------------------------------------------
-740.837563645317
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.37522833315379 0.162474746830893 -0.226082759694862
0.714193158120810 1.13051747942690 -0.656820235083948
0.181964349110912 -0.673993017987364 0.597992076553619
-0.727057274201077 -0.400284701653472 0.940052426202347
6.644578648770577E-002 1.03347720135129 8.162233750507361E-002
0.703768588776116 -0.367649093885345 -0.815738566265674
1.52545570333905 1.84729645049937 0.145288859913933
-2.34154453394178 0.123151162592855 0.225498694625845
1.04364157971884 0.696095215317916 -0.964370805674144
-2.052473754141982E-002 0.507814946146831 -1.75474286760696
1.31197631637649 0.421038128844524 1.90304534123094
-0.904217968353751 0.718395907870018 0.666559492294977
0.404048367202590 7.228608921091323E-002 -5.198965679049167E-002
-1.17165045125210 -7.533343133433831E-002 0.444241154344848
1.65409769611894 -1.26512045610492 0.209729772115321
0.522317416853536 -1.24493917748342 -1.43191757705989
-9.303587767892446E-003 0.692961769755507 -1.10328299482966
2.16825927405263 5.794291376533391E-002 -0.773170228075128
3.966568784618072E-002 -2.06520153369613 -0.583708608669039
0.506410701066473 0.501156435263749 1.82410344733250
1.76428108245813 0.711100410072564 1.79610861078591
0.704619417073576 0.373951671308478 -0.365944249950597
1.76314094895654 1.47397758806152 -0.786493611102721
0.474581764829747 1.21238606834603 1.47108344040608
0.744994884100213 -0.460867940575184 -0.903248134460152
-0.319056292647279 -0.623062320595579 -0.472810761643377
-0.164097818637857 -1.56894743500326 0.770630068551049
0.348116148050906 0.256923801987387 -9.155127827252912E-002
-0.403300951974060 1.20730547780258 -1.45783309611593
-1.28897498577195 -2.07321329076980 -2.14178490156267
-0.991348175409184 -0.122557046751460 -0.134850326955148
1.71177984166319 0.969570936394480 2.81411380161067
0.748870259347731 -0.295592865490421 -0.601538027968038
0.158912657062711 0.704450423250355 -0.422186576182537
-0.394521467145584 1.74003535828117 0.641880590852959
-1.40293957631816 -0.819327419772206 0.846203834712814
-6.069765613817220E-002 0.363868654601938 1.71483584490770
0.876857526820452 0.182859404190844 -1.66613793989219
9.246002917267131E-002 -0.754672107183189 -1.54553033774974
0.364385382353996 0.900036525361020 -0.591127537949014
0.307684220341373 -0.985594698215450 1.28674055242115
-0.206636877195885 -0.965347843336519 1.31841025108256
-0.722733854813882 0.472381945047849 1.67958129733961
-0.922725550437621 -0.788469114545691 0.555497917663922
1.01862932176653 0.811157991574767 1.49458455232837
0.310801748507479 0.531302344041151 0.323126590144779
-1.05503402528038 -1.21108223876639 -0.834592564625019
0.427938051189848 -0.346028658330269 -0.337655123880635
-8.373611153695010E-002 -1.07919298345973 0.163480416493117
-0.901973510455976 0.888189208330722 -1.25032865090388
0.685710175422258 0.909658538075675 -1.45783370643057
-0.828635120072250 -0.178109026520450 0.895244119945485
-0.372279615444859 -1.29055245371424 0.857013041452768
-0.841295689054534 -1.10686056358534 0.167881140753453
-1.04595420597328 0.528723718485339 -0.733975293807841
1.07744661834380 0.494919072644881 -0.408623457977800
0.653234832944893 -8.847049149822696E-002 -0.215244114802864
0.422923674962492 0.497157963178776 -0.652395829352685
-0.904196289729867 1.21930123075690 7.004512163692971E-002
1.08815812354630 -0.185910133814428 0.313605336089792
1.22204091899015 -0.263272195858723 -1.32770026591223
-0.245303062219632 -0.362226529766932 -0.248648415013790
-0.761167524785595 0.208307407249466 -0.439387401188890
3.831913675215976E-002 0.424806222144025 0.574233153072340
0.602532583993630 -0.930826359670232 0.219723609064715
-0.115881809491287 -0.742418196306524 1.42108131116115
-9.450464550866523E-002 -1.04301866524586 -0.695622271736671
-0.968247675601406 -0.702820038370359 2.09488449598879
-0.464464460750843 -0.518781223380637 -1.32046609377071
-0.973002246922076 0.314953271471635 0.489940501927364
-0.341273295864245 -1.17700644610547 -1.03208877548930
-0.129477781843501 0.807954625351304 -1.63948983795322
-0.834554054201876 0.742393064711493 -0.192790148941152
0.952937705644210 -0.613912886066227 0.285467582692641
-1.47634514737011 -0.149711596256712 0.751782645404649
0.494893259708115 0.374294354264900 -6.611413800364256E-002
-0.719612985001597 -1.04796790602831 -0.729674756948177
0.561770693573824 0.104202586932496 0.238114382082782
2.494643274000113E-003 5.343255608567729E-002 0.142562454015244
-1.42494646511235 -1.31972334544006 -0.454359138046395
-8.953132554907275E-002 1.58467734987254 0.879398128494234
-0.584560780368134 -0.255275926623082 -0.815180349216219
0.362627435731854 -0.945159598327553 7.273373917880534E-002
-1.03260492801080 0.936512365321275 -0.237624268528016
1.19987896168532 -0.721760990826713 1.90786063945002
1.81802689703625 -1.28103353627985 0.142058724701110
-1.49667199917702 2.26027326408968 -0.618684853403016
-1.17601265307013 0.263607868997160 0.724130502707525
-0.924780585896809 -0.757868847357818 0.754603076357065
-1.43218211945870 0.965057556730401 0.722998929208393
6.162666510429741E-003 -0.706882411524864 1.92649211013892
5.946481231583260E-002 0.523055878567464 -2.12198031512700
-1.75826718269974 -1.04009609810021 -0.792705218794830
0.312220361088956 -0.601843463955271 -8.646429310428110E-002
-0.701599445037291 2.05064082274706 0.768062275323366
1.07909522021335 0.397468662738334 -1.28670387236911
-0.881925677899995 0.268496691293344 -0.964045280428147
-0.985512814800075 0.443627781796033 0.807618765038677
0.215966576872899 0.695686320079704 0.394116708152625
0.329873746622363 -0.682083966489858 -0.433289757056423
2.047811917739345E-002 -0.139585406470284 -0.411298341977734
-0.491370405175302 -0.740444911763896 -0.380150429221017
0.819989261450789 -0.666182555084290 0.687941848284106
0.143066262810969 0.602269661316271 -0.496934521392931
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-49.6554980002766 -1.17364819729008 -0.333620419009990
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.7472669842718 -17.2432599194723 16.1063145539369
**************************************************
Configuration num. 587
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132918099927720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01857758546340 0.289281092801266 4.133452916527496E-002
0.828171802051029 8.98732519137556 0.171834170441561
6.297226065640535E-002 6.825186191605302E-002 10.6556429791605
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75394412754291 4.02480603315774 10.5563054541817
1.55874998989920 1.83306430541655 1.23335093342504
3.60338763972666 3.89085994578000 2.65287180937316
1.51255189710516 1.78128345068067 3.88653335468563
3.97692335538314 4.03575357485405 5.26525032540317
1.45311159273730 1.92230988189359 6.54855148852568
3.88830320280052 3.76769458014108 7.91086767327555
1.59090645849608 1.83641918087392 9.17705179581743
4.45094751915218 8.66938804343481 10.5486163659116
1.90065432685683 6.23113668586952 1.31732841244727
4.01092778710984 8.24533051880186 2.66528626564760
1.83131445929221 6.22047838177094 3.91936882421618
4.60546271753172 8.80440399168847 5.29788676613497
1.90435123400904 6.11369782336693 6.46751341250072
3.98221483710117 8.26207924382689 7.95775763261382
1.89395238967995 6.26298955019520 9.38713000217814
8.75440748474362 4.49851125898747 10.5740489177961
5.86655934147948 2.23551590418898 1.47399731406478
8.31620310003232 4.10120859891456 2.51147713391047
6.01095593363219 1.97426428432512 4.00073006704764
8.67527400843068 4.51091166450638 5.17179880135170
5.96094858764639 1.86742856746181 6.60458372039887
8.07802844457086 3.98600668427525 7.77494920924147
5.90725271344808 1.85571294611791 9.39220169877033
9.37677160380294 9.10889307547718 10.7610614865189
5.88133656828103 5.97911781462076 0.899316109531771
9.13197428742353 9.01349202871660 2.82653074130116
6.80304457595158 6.78296222001103 3.65087778763162
9.26348756612484 9.04650525695631 5.40932526631111
6.01701465141353 6.15475730261356 6.21373795458527
8.98058517554044 9.04827596163590 8.13885988588585
6.95127284352049 6.60355699678802 8.98643358894848
0.664702213631886 0.941501457954841 5.31528290249384
2.72686245849783 4.65344351710097 1.23658195607420
4.31733885398164 2.90117871384538 1.25050707986974
2.40048663478995 2.49344135332613 10.5141099021032
0.704122058861596 1.04031132033762 2.62095235392187
2.81627541013487 4.68518015428954 3.97521217146320
4.57850914664775 3.00294517822653 3.87159319255044
2.46639030361041 2.43653635209616 2.62757804630082
0.652225363508370 1.11860762397243 10.5884334810913
2.99038883172347 4.70953203820992 6.63052920847895
4.46741410704167 2.94412382390539 6.52382076155482
2.29673752722827 2.54969081759837 5.24861801749409
0.673223158044610 1.23269714245704 7.93869150754574
2.81069981649621 4.69284746855222 9.39630419387124
4.60426102636299 3.10606363232389 9.27086055505398
2.41077342429966 2.68109456820651 7.84130290872959
0.875932237251516 5.29815147183668 5.25499894682143
2.67819228001616 0.295326899871696 1.15294273645293
4.87702791072137 7.47872404305019 1.07726522933642
2.85156598594695 6.89194358739063 10.6586549429819
0.923843431629268 5.62556693827665 2.65023165151735
2.64017307212177 0.316942874522219 3.86310009645207
5.07845294416442 7.73212733575813 3.91000809171647
2.89975929573691 6.89990504395440 2.62733319674609
0.828855778193171 5.53581716859639 10.6954330013642
2.72278053491488 0.325810352155503 6.52608329882780
4.89685097196251 7.61930664931985 6.54237703911536
2.65540211269181 6.85042798977454 5.17927190641260
1.03584790033975 5.44540042772074 7.87141843789596
2.63229661265075 0.358674202999662 9.15944881968641
5.00211888836116 7.71353578998572 9.13979271562363
2.82785889720078 6.94001944470031 7.91590742025393
5.12042800791802 0.895363277424368 5.16017941376476
7.60523644306196 4.87766032403232 1.12589855456216
0.350198559464613 3.14502631970948 1.26377216655762
6.63280848305174 2.61145897938093 10.7201798401652
5.41478953151227 1.10054458989438 2.58065072057733
7.75920088495337 5.23229998166910 3.79600333042042
9.32886269403170 3.46285525697585 3.90166784382054
6.87462150373470 3.01132658309736 2.56036995503095
4.97534681870790 0.695877438253529 10.3634573152695
7.54990775291650 4.93511024325268 6.41174029783076
9.23100918994851 3.55422535945458 6.59612795002826
6.70427062324125 2.78863078940155 5.29931730969128
5.30215740459605 1.05493737318644 7.93310277869926
7.71594726601783 5.09408173255620 9.09978985966193
9.25931361011061 3.54613726053064 9.23200769913920
6.87132779417200 2.77356908084208 7.95590401077462
5.24584829668533 5.11449927316422 5.25649724710318
7.79369439111920 8.60218088391527 0.707178645225903
1.00373049469612 7.93735214362026 1.40523618666374
6.88538176969397 6.86116467786871 10.5422176865177
6.01682924160331 6.03989724479875 2.46726983642018
7.45813320177198 0.660467667494380 4.11182353905799
0.916562884881659 7.83566797126562 4.05161895451349
7.87910071030568 7.71109021002288 2.86018594945855
4.97879320557759 5.08598297344526 10.7231911225942
7.44785312427077 0.695372208093475 6.58793468214614
9.42435010449519 7.53298270259800 6.34927254338168
6.97802788993264 7.06279921598868 5.23956063237313
6.02530597913159 5.93661570065757 7.78893446990217
7.49582411172857 0.790349386811889 9.34556274656582
0.787894030545619 7.64854171234149 9.56167800558548
7.84124861159877 7.68929202526413 8.11264298827279
6.77534155906893 8.87624319502925 0.308204081358860
1.59520195550070 4.64888913634965 8.03263828781941
7.54417083510877 0.844996773738594 1.74128736115077
1.29560842115888 8.36817505692543 7.61261729363108
4.69538269688192 4.79791635686220 2.62668736930192
4.72983578262437 4.90221057793266 7.96059996945138
7.61421730837387 8.06848075471366 1.49705455057575
8.66722469685950 7.40170414317839 7.13681505795544
==================================================
Total energy (eV)
--------------------------------------------------
-740.927312071090
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
3.675123882408085E-002 -1.09853518028784 2.22946731628752
-8.846140730739240E-002 -1.67182650664341 1.01438844610226
-0.158734598564306 -0.488962399999834 -1.29761686124121
0.860560824593677 6.179253967578997E-002 1.76192696976804
-1.31658686125331 0.136015070523933 -0.672203920044463
0.595257470744663 -0.804068363255694 1.06026522549039
-1.80664345440901 1.47554356929945 -0.784805926317785
-0.581054093902999 0.433172942278443 0.101502099752324
0.647042125607867 -1.13616574499773 -0.282002812226515
-0.708699909440163 -0.467797734749862 0.475185487149203
-0.458021997196517 -1.27453323272654 -1.12046612812311
-0.316858799698263 -0.524688488649289 -0.142063170914949
-0.141515981199622 -0.386948272824926 0.471763618091596
0.275766330578963 0.276958839329152 0.462599396217129
0.170366564308041 -1.30969007103961 -0.816376526565581
0.724370453899238 0.886409949766615 6.785130286471480E-002
1.07360717175202 1.19135026954029 -1.10656833929273
-2.00911072883607 0.263451377420799 0.271180214881398
-0.937071553720409 0.581798038610291 1.34369283222412
-0.550381127281244 -1.15673704311833 -0.573517131313024
-0.523896069540120 0.212941615004611 2.861283343947219E-002
7.589243703599904E-002 6.186233440987923E-002 0.256810943035895
-0.788374274180664 -0.287822678940062 1.39526313616625
-0.851008912919975 -1.05184025813128 -2.73460052913756
0.168698847595386 -2.19034456218221 -0.283162093851013
-1.29428334631461 0.590089270531835 0.135459647242961
0.462255447540458 -2.04563117667421 1.14143520257700
0.874383510997406 0.481576981663978 -0.848030415402653
1.04875582236867 -1.66791229282814 2.22212288622181
0.116433950008235 0.533346611616498 0.621022178038369
1.00678699636324 -1.13641497642583 1.66842962995893
-1.51412207168885 0.499728253323169 -2.98295233440482
-0.944451586407504 6.846023882859686E-002 -0.488831500677454
0.624314537756293 -0.900173489320215 1.02383243157471
1.09871978983956 0.460770630125998 -0.521179204614006
1.09033601815321 1.40566801626129 4.179627452793575E-002
-1.55942915576891 -0.709297190555494 -1.00578772816842
1.63584807479923 -0.893495454607966 0.483676334170571
-0.668740886914569 0.758712922364122 2.15678234025273
-0.359559062114540 1.48037021659038 -0.848320459348628
-1.12920616597232 -0.607592723928621 -0.151627657748981
-0.371044980454664 0.492679666481413 -2.16685467862522
1.70671585637931 -0.505145809258762 -0.282469283050547
0.138275969483652 -0.331040777498451 -0.957522254244884
-0.684114535878316 0.748835838639726 -0.672072999080638
-0.539823781519841 0.821246884141367 -2.11580875828198
0.211201994584081 -1.97882516251877 1.73441261724161
0.417030109756068 -0.264831343533117 1.32576279830691
0.672084241250197 0.372160674903745 -0.857847292370003
0.412738560819885 6.695595400004178E-002 0.887101625283572
-0.193125947817117 1.27338888552150 1.50868083952470
-0.810168624429569 9.057350605484152E-002 -0.728015894710003
0.199654482049532 0.126720739611800 -1.39187148794274
1.03483694788859 -0.334311577093914 0.286597000363835
0.606928051384906 0.823088816900501 -0.524336746003638
0.526453886297594 1.04062080494791 0.405079020968532
-0.447432884043336 -0.350243845766280 -1.21658238813475
-0.226147856370366 1.72060544547894 -0.180050332455118
1.17568455167115 -0.572826150246776 -1.54430420851616
1.36978277460216 8.226729553093477E-002 2.18392634950275
3.079099191683667E-003 0.521729633454814 1.25621665342033
-0.735933215690173 0.393699241764132 -0.519460986274900
0.202873727468692 0.307729905323621 0.783182166594924
-0.825422851227080 0.569653832104477 0.394612209402005
-4.064389084827435E-002 -0.120560070333859 0.937052040645916
0.198502032817210 -0.563358621221983 -0.422646379173068
-0.759016258014321 0.494003678962600 -0.497744929186728
0.506280540165089 -0.516956703722719 -0.669512726305746
0.862049997800831 0.331637196561860 -6.642707930056037E-002
1.19862974057733 -2.30605690217231 0.512938228924908
-2.19458977878357 0.399795353559275 -0.203387580852322
1.00240110535334 7.497618832797108E-002 1.65223816854480
1.15708530381795 0.814481534457426 0.774220853264311
0.303668081012011 0.230938049521803 -0.271613581350418
0.709007730371971 -1.65274036005744 -0.500277581686296
-0.515805885522394 -1.37062428576348 1.695209108875065E-002
0.503696434170564 0.598286271741535 -5.550167087430641E-002
0.976190116050391 -0.526126840343772 1.00488074062428
2.054713526030565E-002 -0.568661316917092 0.742247535675439
0.486236282773278 1.49449988824640 -0.278803981092772
-0.954211752588846 0.360149928301785 -3.382923327176041E-002
-1.89756929917405 1.07675191566375 -2.98224257740920
-0.760490099286629 -1.456238237647702E-002 0.496563593711819
0.434479897290132 -0.458046726345463 -0.682727983194354
0.109978152313583 -0.189465732970380 0.780731250807028
-1.28952063354700 2.25570838665000 -1.55723725561711
6.318629911746317E-002 0.446072622757176 -0.888669626969523
-0.644716714547178 0.221860803359037 -0.264076576608943
1.93867572267355 0.932257366619399 0.148456151636140
-0.113704903044202 0.551106740484229 -1.12077296212659
-0.237139348067838 0.599103080454392 -0.806167089452466
-5.279485679756403E-003 7.339921314581496E-002 0.680597710203042
0.879838096411220 1.35636154972221 1.44819282759050
0.473666916989551 1.17206509138063 -1.11925084332669
6.526839868248654E-002 1.05705390395725 -0.130616880189804
-0.202462455878482 -0.370810381686055 0.645163866703319
1.02306083741758 0.264341181263594 -2.214121282306790E-002
-0.505767908346966 -0.773580220389271 -7.790013807875339E-002
0.746998525547383 1.37896119238928 0.502986396019745
-1.05766553821207 0.236805111665509 0.120807522493041
-0.205834484958344 0.166876284978341 -0.371490057508969
-0.371853294342887 -0.501371498456307 0.231292401709121
0.281088902710669 -1.21272709209310 2.00642997250760
9.160166150699708E-002 -0.595521566359714 -1.08680560552331
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-37.9594408373873 -15.4011280383716 21.9718215404315
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-16.9630620787188 -16.6551786303962 18.1810879925217
**************************************************
Configuration num. 588
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132918099927720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01941118941161 0.282978875807106 4.846597386397518E-002
0.830860013187935 9.01713664350954 0.161336790465999
6.295763117466542E-002 6.823600589695461E-002 10.6531674997548
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77757285874772 4.00856406258133 10.6449846808777
1.59496162566256 1.83388716380538 1.25290785784973
3.61013681561755 3.89883699901474 2.53102428945038
1.51744209976133 1.70508291447508 3.99748067530267
3.94210953935294 4.03514171198356 5.18904313351892
1.58135116348679 1.83420012269066 6.62152077014332
3.77996448888935 3.84821175487288 7.89164778773670
1.54681025958264 1.84715178901344 9.19853362689673
4.48216957525770 8.68383230150213 10.5208178234173
1.79152768309396 6.25592934493044 1.27371991999492
4.00682969399615 8.23627883444969 2.55667621680048
1.87951214935091 6.27150581721703 3.90850809597885
4.62814297072751 8.82212012337021 5.24247271578311
1.96126420125127 6.06917324829313 6.50193547096193
3.99750396242078 8.28292291641350 7.83932831110136
1.96416655519860 6.29471405520828 9.33730082955924
8.81899677250819 4.54477598898171 10.5513782312758
5.84752341238938 2.19880301392623 1.49682578245294
8.36099673673683 4.03367332164924 2.51940334536951
5.98198668524947 1.92254861764842 4.03186859108877
8.72133883670620 4.48109985248967 5.19405600750605
6.10730130594123 1.88966842415435 6.65904537796345
8.06641259310939 4.05187274046622 7.80787882520088
5.80625893568963 1.82195000834449 9.33963718980798
9.40999418580475 9.00792784624876 10.7666827104672
5.82245612209352 6.10674115381362 0.950289480452597
9.19120534860827 8.98637821978387 2.85603103442605
6.90052078852671 6.82728382480799 3.61073739829751
9.22820076241539 9.06833876115593 5.44654735679571
6.02721159628972 6.18381071171618 6.19312013754345
8.88643264381730 9.05382119290446 8.19913716020302
6.91782650641748 6.63400574910844 8.93175731872047
0.663638456611631 0.935541256771609 5.23812405078571
2.74341888810474 4.68614478854778 1.32708045149123
4.42618129563593 2.96966291411875 1.28948696301155
2.47402418610134 2.60031038363304 10.5719252608195
0.723194935861908 1.01637714305621 2.59417818822197
2.97964377592195 4.72143944308799 3.99498440840588
4.51264774054191 2.96447010068023 3.89975714600384
2.46034287455952 2.56547137667793 2.54652525743841
0.630232043459715 1.03348038694589 10.5830555559400
2.99444929960242 4.72943126076230 6.53828171953168
4.57995372523721 2.95215466299265 6.50079954284628
2.22830015924132 2.64198263341543 5.24446726260389
0.702346767140347 1.24923479128552 7.87153716504678
2.82249379868121 4.67793033778030 9.35402418994413
4.52288502953411 3.01396895275398 9.31054122452381
2.49191047914572 2.69886508242180 7.95247780301492
0.968483895541309 5.26163248780928 5.33447106640415
2.82597853545373 0.329158143832031 1.19410004101442
4.89613266847881 7.58720521064107 1.18521145774958
2.82567515135832 6.85130476278469 10.5976389175146
0.893788859932551 5.71662611779947 2.60714592647162
2.63450292867967 0.266476676811166 3.93209652533575
5.11623464158629 7.84843999629939 3.79548892242087
2.84115221491115 7.06217110342820 2.63922456841969
0.897711698631016 5.53132054524576 10.5894883211798
2.68600384242089 0.411940144204894 6.53162058927203
5.02516024761748 7.68691448107524 6.46750756855428
2.78245813700821 6.78392198043120 5.22900547239392
1.14671218381875 5.44094009247817 7.95149022053808
2.60038405651090 0.384141316922682 9.14730317789009
4.95437292883232 7.78401838132251 9.18359074050902
2.74848558113393 7.08821160257325 7.95977513191101
5.15066975974440 0.849543216664463 5.13677777986831
7.67878500483250 4.81048452778377 1.14849209227365
0.376626148347123 3.14731103898085 1.12893783296896
6.62404981272321 2.59824577736963 10.6983902062601
5.51421946645091 1.05155456892617 2.57303008347845
7.84969528353616 5.10711906398303 3.84667190549169
9.26717731232290 3.41471488442712 3.85919718669039
6.82204416795650 3.07846695190273 2.73932332474788
5.05847875359660 0.720569766207059 10.4112443803938
7.63229292425081 5.02901190048141 6.38327132552538
9.21910122078988 3.46564350288368 6.67262504726026
6.67689003267411 2.80505127395788 5.29497417085503
5.38059244681594 1.00620733452502 7.88231632161432
7.83298104363333 5.09929657809616 9.09952683787600
9.28238508693784 3.49035620561451 9.27312856079303
6.89931353095243 2.90147473867756 7.94623570458354
5.14419673336376 5.22521001173369 5.22967469905428
7.85170294800272 8.62579340034131 0.674090118708571
0.935883395530276 7.85346006639193 1.41276415028615
6.79358953237791 6.78817399569943 10.4332811462486
6.10532548822790 5.96827938151673 2.46680884337393
7.36363149614437 0.794914247185493 4.03132832135897
0.893447757708260 7.91727572718800 4.02027033239713
7.87235220705419 7.76707630986312 2.80058452130512
4.90021427259739 5.09962422097365 0.167317681648837
7.46979428968343 0.698536366428991 6.50488790414714
9.41415709965448 7.55722791008680 6.28971253806422
7.04177801745907 7.04556071612888 5.15147231859607
6.07974210266598 6.00256959267255 7.70797370014034
7.53292795747570 0.915386090296233 9.25342649708841
0.833786463008029 7.67601436466999 9.50409663627259
7.78519651754174 7.68436587927859 8.08637742168655
6.97094217652519 9.10103363758501 0.402259099567193
1.11776407561817 4.49451804905345 8.20827726785797
7.83485759008265 0.953576707070409 1.75979552756934
1.03415252581962 8.38507918171466 7.61046736541695
4.77948302161688 4.71837336061273 2.49039682028170
4.64709340367623 5.03105995667213 8.05238004199089
7.67029281618880 8.15302671904701 1.64548709419786
8.51697877877225 7.35192480412936 6.87206999987758
==================================================
Total energy (eV)
--------------------------------------------------
-740.925164741991
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.422701579967412 -0.143161806912346 -1.50593407715800
-0.577067469747870 -0.632273372241202 0.494907982629276
0.749117537499553 -0.541072643421185 3.49883389726254
0.656525914479986 1.40999721502086 -2.58764579793513
1.25999970467527 -0.873981663835036 0.692984581930375
-0.301365156088745 1.45861640630952 -0.722969517847092
1.11342431063669 0.670559286307158 0.518305640539711
0.132021214582384 0.451416130232217 0.685079573458217
0.386640665389892 1.56309253529671 -0.186023659990589
0.865564048431242 -0.530214431587542 0.219298701436211
0.826274379149681 -0.121469089225585 1.94890404415225
0.381518784473278 -1.28194562146683 0.647045067198003
1.25036213291583 0.579786912099947 -1.14553793062309
-0.413161642247287 0.221136030360320 -0.247684368188621
7.985110650108980E-002 -0.414189094591141 2.26517550486127
-0.251472273671642 -0.839064059322018 -0.623779656237870
-9.333240987876323E-002 -0.552400712021378 0.240141285526571
1.81883223102526 1.87852745674334 -0.259614862753438
-2.27809119618696 -7.090425193249555E-002 0.709086923796036
9.585901429108759E-002 0.627870480146443 -0.818428233599226
3.240383825123219E-003 -0.497964383651090 -2.614643203640888E-002
-1.06892653748432 1.94538792589015 -1.70178208666150
6.183618163491828E-002 -1.58338481976233 -1.08227399522304
0.691710860416623 0.794131235038578 -0.107591509765685
0.691512290219945 0.776780155270853 -1.28896658368959
-0.940489676882537 -0.540125733770287 -0.984908984293506
-1.26695305222045 1.85658061759187 -0.998228879788353
-1.49555968947843 -2.48559681598990 -1.49666568946848
0.181753381574576 0.357596984911302 -1.49107617082437
0.525119824711741 -0.516547461819577 -4.08595007989521
-0.486239804390133 -1.66812601289542 -0.712576961591747
-0.265481348240423 -0.971879936983346 -3.37743589309297
-1.34225882303807 -0.608607520743573 1.64596929728426
-0.313597639621118 0.342670364937966 -1.17333705642491
-0.842148060646695 -0.210605570792754 -1.29124400759040
-1.04133943312970 -1.28446381789949 -0.356336544856839
0.520831498730105 -5.268350962956931E-002 6.220643684300847E-002
-1.28242556630287 0.625493694800122 -2.22670809172993
-8.234151277956701E-002 0.496082709744575 0.933245777844439
-1.37426665920091 -1.07823184670773 1.28619249351949
0.777261252499039 0.377459387883451 0.142651386510670
0.540826304701755 -0.925415375054646 0.297383240080658
-0.823493849143160 1.25296858362735 1.07725572558234
0.526135383299910 -1.38303983509082 0.410034747917202
-0.177185351651865 -0.240425280404764 1.22317483547773
0.827083686206417 0.809921878107297 -8.068777135906008E-002
0.804821886650040 8.526135021455568E-002 0.156605208556120
-1.16967759557855 -1.17246667009710 -1.09750362436345
-0.263810231230220 0.149609019722500 -2.21543798741564
-1.52795275411336 1.38368248553203 -0.455520066799916
0.758156471190477 -0.763265677407684 -0.577601043320609
0.621250668346935 1.41779115222943 1.91056633646634
0.899082104695877 -0.434851741594796 0.650538331484301
6.487566546632101E-002 1.03101455354750 -0.626233308880763
1.03177480720800 -0.259713161715121 -3.704197600719921E-002
4.452604131087239E-002 -0.880208234933841 -0.230272062243071
-0.838741497086677 0.192543157959204 0.239066626138679
1.50924094082092 -0.532598033379516 -0.507491212774036
-1.21644653528431 0.618928951833736 0.246321840231996
-0.668416940325447 1.45939720568411 0.851728606685594
-1.07972794086078 1.89690346101971 7.660515269281119E-002
0.316686335119968 4.227354368287166E-002 0.394982419142928
0.580577564597762 -0.821521880947628 -1.84383586298484
0.506806158872921 -0.240320215297546 -1.70482975289735
-1.00817353304716 -0.610107329343367 1.16859517461125
2.196465811958741E-002 0.771796895818959 -1.13171343445912
-0.205723640992323 -0.441588148198665 1.74112220193449
-0.288195044934381 -0.925167496781837 0.261760090277393
-0.569279819871069 3.439458282263753E-002 -0.484897600906815
-0.151937119201014 1.22117531310896 -0.453240411930106
0.491202349560903 -0.821714967481717 0.946732894346953
0.271539472059765 -1.24866872577357 -1.72501118982731
-0.951200788182330 -0.406560514454787 0.299705940716006
-4.225628567858609E-002 -0.320286936980198 0.890253780592530
0.179979306904523 0.376644931283534 -1.27488207018054
6.661004233933768E-002 -1.30917868025059 0.803227294683135
0.247055221526909 0.672257584094043 0.428888435558460
-0.604673082835540 1.62261702166716 0.591285905428989
0.430917013734342 -4.115037949097667E-003 0.143729847882199
-1.03237077107633 -0.395582757676559 -0.319463922542298
0.539339815944873 0.524771981851909 0.701402359678914
-1.98029179001406 -0.550940375710231 -0.594238835915795
0.545994941173544 -0.319063933260173 -0.176378795674393
0.619945112748840 0.819396677508268 2.92374778864643
0.781844116513707 1.06786385576225 2.34441022944123
3.10517778520253 -1.79707021773235 0.983350559606736
1.03273735796541 -1.26884812634554 1.52655353146464
0.525779909760368 0.852834895176301 -0.587771959095271
0.331213723174370 -0.352608964687093 -0.928851907738085
-1.00525661563899 0.627349041893250 1.63467568045563
-0.906034981360598 -0.114007857929509 -0.664090472577084
-0.569137640426581 0.544872309553871 2.73297566959350
-0.162826792885458 0.139516910925214 4.02847842100889
-8.225786739582329E-002 3.723338613352768E-002 1.31301985410575
-0.813071265902771 0.745681876318423 0.813957451193060
0.572706221216040 0.943773034748902 0.218610935898918
-0.234940509395306 -0.380956747812760 -0.553832171853469
0.591163189087203 -0.527902477650720 -0.183939513375681
-0.173481917335672 0.402638444845494 -2.304566805945519E-002
1.40604839098238 -2.361618847284114E-002 -0.688572867376210
-0.383055547752667 0.350643410322929 0.357473200935747
-0.510149265649490 -1.32307265606288 -2.672683144855649E-002
0.130670147827096 -0.356905524518643 -0.193256780399692
1.56819029985194 0.126333602636694 -0.515759975263478
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.29331595191433 -25.2718605740341 42.2930736140852
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.2326378320283 -19.3266508734551 0.323140824326584
**************************************************
Configuration num. 589
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132918099927720
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02277659921045 0.265144926836105 4.237145785325783E-002
0.832327672477622 9.03428569153010 0.140498824323187
6.301305077915249E-002 6.829607188717694E-002 10.6625451449798
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76172316457085 3.97790578306186 10.5922504392649
1.56916970917493 1.77373723962084 1.27448559972332
3.65854062434997 3.87726511135426 2.59312969233007
1.50107939649348 1.71634752262251 3.91400640777168
3.99443123223468 4.03333136140270 5.17950461848060
1.61095228121578 1.80374751419711 6.59359014661666
3.81026702869231 3.94161072386873 7.91295990920237
1.51461975405258 1.94722676342073 9.24373525262891
4.52775516308882 8.79234417760688 10.4770026274791
1.76337741083398 6.21339056858101 1.24492030496068
4.01529954105444 8.21275022135499 2.57258100357766
1.92621437506013 6.27110339422917 3.92039350227135
4.63460984045046 8.80994228349724 5.20228341172145
1.98953738570591 6.03944525980746 6.46299694088526
4.02622549788627 8.35193594669672 7.88431025135732
2.07884833650840 6.33488075750930 9.25891560791798
8.84119247215006 4.52450016138697 10.5541408577401
5.90548339986041 2.27224660411835 1.46431307443936
8.28354500583514 4.00818381311820 2.57285830110222
5.93019946144496 1.91732679032778 4.02697426171452
8.78529901750463 4.45255320450590 5.21736209697727
6.12024845528382 1.98447528352504 6.66067867570780
8.14735102275070 4.05456751228133 7.80780494189630
5.80645242161289 1.80900092866151 9.33536776258478
9.50699405077044 8.98495384614760 10.6975229290260
5.76149418303908 6.12079325663588 0.958545664780160
9.17257880532961 9.03956612294722 2.84711530184178
6.99532703778125 6.82216439395285 3.61330230733092
9.20375978494015 9.03494145833059 5.39546847307568
6.06893782843591 6.20806974488905 6.11614291116336
8.84971413411149 9.00843702576290 8.17750310259339
6.90705139429055 6.63706699674144 8.85277055198700
0.599202905137488 0.946688363848653 5.28337132450545
2.75369649766791 4.68383628159082 1.26829909969440
4.44163308668172 2.99222988019638 1.19624792136947
2.46823898101612 2.55641554470263 10.5624167509976
0.702764476002969 0.943011454802040 2.65889347657151
2.93930392084450 4.79032195176677 3.87414078416746
4.47640762013689 2.98106545599041 3.95912212273213
2.31333089182129 2.64439243013775 2.58843056717794
0.765572936470982 0.947355575832456 10.5694014143432
2.97526128501677 4.69682459724276 6.49875820070388
4.57893880480413 3.08028359581165 6.57892684300935
2.23691383236227 2.58464612966900 5.27203203792582
0.735416819928865 1.27435600033076 7.95038137507930
2.93187635037200 4.70708459872834 9.28150491208694
4.53954385909832 2.99733754063887 9.24784067828256
2.51832095321667 2.68581011895052 7.91210760590907
0.946976073618730 5.37136819172935 5.20748495261070
2.79906832522533 0.414358069277126 1.22299553463347
4.99567830858208 7.67067134145209 1.12244603096452
2.82627446922927 6.97613767424882 10.6866346848894
0.941579893397558 5.67398839147867 2.69306721177122
2.66926221798536 0.336419503945532 3.91899752445069
5.21298687997903 7.83748572130004 3.78245402697931
2.81601199732946 7.08575307420365 2.66431358990799
0.907109517203487 5.56359174675781 10.5658108298321
2.77773249447921 0.421989184465893 6.51501166869258
4.98625614862769 7.71106520154084 6.52302547431904
2.71124140171515 6.83661723648995 5.30092891419361
1.21168452972158 5.44026371823703 8.02129134092000
2.64489041874451 0.381415722735518 9.21474586567494
5.08408091816953 7.81931171427882 9.11266639531967
2.76519670435362 7.11806927669885 7.79068957069560
5.05647544326923 0.851694438953934 5.14565969965539
7.69929466683734 4.77217332277401 1.06634783331176
0.340538013168752 3.07708486091625 1.26239816458702
6.67789592621761 2.50248987651038 10.6310361080484
5.37110681064679 1.16817132116887 2.53082345284006
7.81821454857081 5.15402162790175 3.80554548609483
9.21265322019222 3.30454929663041 3.92210568306902
6.79319303237381 3.00644596862188 2.71014556451143
5.09374028416607 0.652039684126821 10.3274836903342
7.64406222146142 5.03497908250309 6.45398596860007
9.18392416210487 3.49828599800054 6.63614531410972
6.69534910226536 2.68511990849993 5.32298198445930
5.35959814727049 1.02758492279407 7.85410864826355
7.94599492282854 5.16279598893440 9.12334279116070
0.348860594407247 3.24040861145986 9.27837598662778
6.87018652357792 2.94658597893462 7.93976996596669
5.14266642297762 5.24363489669221 5.24151780473909
7.87918839146161 8.56640666171712 0.588933702026754
0.891498569518586 7.87285267511535 1.39464845457289
6.84534635586073 6.73430099036618 10.4642219155386
6.19411536338302 6.00076283137358 2.49900852875457
7.49267858206222 0.785003341719393 4.07188654523486
0.950589537135372 7.91676398258713 4.02414124539844
7.88481307694673 7.85683848432812 2.83283778860434
4.88817851757197 5.11640493245272 0.120664713333043
7.51111548597636 0.751685308305656 6.58383246594851
9.38322010351345 7.55483940164060 6.16938122637243
7.08591831331705 7.11304951354758 5.23102718821603
6.05625182341882 5.97118670415523 7.72748754834701
7.55278763669091 0.932487871591082 9.24212954367048
0.793325655841827 7.67156618800902 9.48358010993325
7.77134595957219 7.73817484128813 8.09228776715722
6.98082691507569 8.91040282882588 0.246709733387985
1.30509948653472 4.42893063501404 8.08923322017918
7.85445574634434 0.893186065223031 1.72304940974532
1.18345486411314 8.41367038586226 7.51746724362886
4.76620573805579 4.86253958934821 2.55131982731998
4.80633499130545 4.96849449477040 8.03275199682287
7.79265603465748 8.14918914724545 1.56238514135991
8.62006834512693 7.23744578629852 6.79417548335970
==================================================
Total energy (eV)
--------------------------------------------------
-741.647044399524
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.415703391835992 0.475215258810228 -2.099323190662199E-002
-0.192577474103247 -0.247110394539906 0.173560024724987
-0.544080996471720 1.16109681464292 -0.487877817452789
0.502918189431529 0.833582771439490 1.82401007346437
-0.917155034376892 0.475607058965363 1.88775010993965
-0.658318171213453 -0.488245163267706 0.944305945739137
1.06414176537626 -1.27812888022035 -0.424779541429607
1.49461992242177 -1.09043449508776 -0.756696048601091
0.873419739451656 -0.688824736018957 0.593888441988267
0.330300747103218 -0.311341900025431 1.28685887466514
1.04793232000976 1.34280228780886 0.343987550173999
-0.570145231747606 -0.155404322371092 0.110456140987324
0.600358975477224 0.316542943468792 0.531945435320663
-1.15621729275512 0.547874745872254 1.23933372983143
0.760784428891383 -0.356182456030085 0.349912382885034
-0.538685609733120 0.342947831567179 2.08836970716399
0.405083139733016 0.682982083124441 0.508450196747616
0.418114884961795 0.149539922186000 -1.51323605869257
-0.679691061297743 0.157592350123029 -1.12495308751877
9.517003811614703E-002 -1.46954098612493 -0.335228007714915
-1.02143370946217 0.569968355653554 -0.455950988163396
-1.74221237244556 -0.709762357912693 1.64184642771191
-2.56327547189655 -0.815509118878657 0.882224544256544
0.821772579372611 2.494670988731671E-002 -1.61818910255514
-1.83915727129523 1.00192947791062 0.437499006118388
0.892122784511766 0.242284733871648 -1.23042151777516
0.829237401254925 -0.639132207613599 0.571858843725454
-0.840173140148910 -1.08657018836455 0.395082644202898
1.29410711962967 1.51574014246470 0.880094079920266
-0.439233209731645 -0.445131530494311 2.24345596859963
2.50786998979319 -0.929042085956191 -1.80904542993358
-0.117526598718058 0.214063787057150 2.79263290925134
0.662452094217311 -9.199065243144490E-002 0.696474365935030
0.256002700606235 -0.379172700273380 -0.356880929564065
-0.658563192695666 -0.228420427298268 0.686318804742259
-0.678441587641600 0.259062714175382 0.365553764233949
0.492117192075223 0.390239210004442 -1.60478175616536
0.780860497421463 -0.876505623368451 1.51674898990587
0.341623323965652 0.327324813171343 -0.330653775168730
0.810058967308239 -1.33130860997972 0.818330750685561
-0.686147280610806 1.23082544939810 0.692745690563282
0.159288436899719 -0.158720095004699 0.259242217646802
0.627625908301991 -0.308564990145249 -1.20067739289805
0.536194651951206 -0.127592669653509 -1.45999895205465
-5.642537087649252E-002 -1.501259029041146E-002 -0.637198443768340
-0.299565439919658 1.34072226099840 0.774414867475286
0.343290006572526 0.371354895757017 1.58374916521770
-1.16763730529251 4.336098242741976E-002 -0.100612567759801
-0.412809069290578 -1.84788178255686 -0.177552937457526
3.701981087544641E-002 -0.885135019976234 0.339301829132184
-1.10528668819402 -0.234559947557106 1.09304690789625
-0.174958710136637 -0.264305295344137 -1.40550433235310
0.251980608908968 7.976493115449473E-002 -1.92448976572747
0.686303656431670 -0.601385280908301 -0.816027780295959
-0.931465960874871 0.432023605714954 5.629596010504500E-002
1.36876532851191 -0.256238914469499 -0.751122554772748
1.634557703803133E-002 -0.410249521065449 0.660703337566896
-0.154314039811817 0.230945828189330 0.295861927195827
0.265177101817112 -0.376192518908714 -1.79874947874563
1.54653660856426 1.71003006919521 -1.73800701461657
-1.17803530410096 0.257057642796186 -2.48066165843311
-0.200405895000195 -2.981538408905523E-002 -1.60064434163238
-1.07251014199112 -0.303939124035321 -0.485531872314477
0.445065287828258 -0.537649616721166 1.62425760629694
1.03045862735150 0.632288054827683 3.433804946439139E-002
-0.688327843379014 4.301804628163232E-002 1.56942543517606
-0.349936520619163 -0.183231722620957 -0.321621305162473
-0.638922446678379 0.488245914778649 2.27427873771273
0.750889963082395 -0.498102701670467 0.504784553099741
1.07861027521790 -0.473589187720434 1.33936768721929
-1.04596852941424 1.28520364160796 0.511005228227997
1.27592883143540 0.474946966087837 -0.453788843255173
-0.554273842047280 0.736214225655703 0.915589752379972
0.468654583074245 0.146645549529763 -1.53151032005455
2.09545215882811 -0.772930612209844 -0.739851705359810
-6.062607070879053E-002 1.00006856047918 -1.73589092099718
0.698818437646904 1.25355333961423 0.139681534592107
-0.690559697951691 -0.127026544029198 -1.25003482784312
-0.457239205828022 -0.281657662350063 -0.237592063837487
0.542751536506937 0.541212491899965 -8.116556380877134E-002
0.531494742978358 0.345898588357274 -0.277441497093726
-0.429312650918464 -7.967677914201107E-002 -0.287487188544175
1.20653476407881 -0.886241897433672 0.326310893445109
-0.141332114612682 0.212799398204407 -0.202993332570846
-0.662430652992182 0.500248572907123 -1.11276458226598
-0.738950849477921 -0.141608183586358 -0.709699217283739
-8.334251958441177E-002 -0.287719295272327 -0.108821599105574
0.219080365157394 0.437996605645592 -0.632660347379262
-8.484047674006236E-002 -0.682365302391972 -0.645746730299277
-0.945287394900222 -0.215095070069467 -0.219945060072249
-1.06166200470473 -1.03786711429350 1.65233905722876
-0.283737718353935 0.140465756060330 -0.886180537216101
-0.167825655390947 0.289707067859838 -0.671915795203878
0.578011788813751 -0.726569398885871 0.773059026471031
0.787348754287568 -0.465191543323549 -1.01474424476946
0.129003179953710 -0.184857920649331 -0.159726845877629
4.751756001788694E-002 6.942443291541688E-002 -0.209577295347625
0.306347759222146 1.06388389389724 0.210880732943058
-0.863874626497451 1.26958340748798 -0.507608701918823
-1.67431262951695 0.566346053488434 0.698747762189542
-0.753490688922012 -0.956265945059189 5.250143914423914E-003
-1.13300646992923 -0.748791390273188 -1.753328041660513E-002
-0.510730018839091 -0.320425892640247 -0.675053977104825
0.897148267416465 0.819162006385962 -0.803488619222808
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.11517283764364 -21.8762010883551 2.50005498652932
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.8489501489358 -10.4569091450104 9.82870336518145
**************************************************
Configuration num. 590
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132181322274991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02436618705580 0.234942126049857 3.358441146253371E-002
0.833393265154484 9.04682348441910 0.123868662779902
6.307833639355032E-002 6.836683105466627E-002 10.6735922344674
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81558401100077 3.97563540816954 10.6307178498813
1.57747519114664 1.79033339807266 1.36511155498423
3.67833004925885 3.90104212098440 2.66619442769743
1.47844893417684 1.74519139557925 3.98774872696083
3.98369712767348 4.08041887720255 5.25427398493098
1.61032541145415 1.81420848766342 6.61909383651519
3.83633982332713 3.82476605848276 7.88548949294879
1.63439911247306 1.92085257951751 9.23376720137779
4.52740487475820 8.81181566684710 10.4476386234509
1.80939085114675 6.09953179934236 1.29346584447260
4.09509373999092 8.31974060543760 2.55762286357653
1.97759514917013 6.22934327627507 3.98603219947844
4.68919504090318 8.79433508196202 5.15822547689993
1.98848424988625 6.05514608520514 6.50413852858996
4.09661586181517 8.32432790514196 7.81587705384677
2.04204781504204 6.39045933190778 9.32924761176691
8.85792101943968 4.51612917656742 10.5801506062053
5.91350267221441 2.29163792587065 1.42848911507647
8.23498247731328 3.93674656870472 2.50351179115294
5.94007466725981 1.83134050723641 3.98329916155354
8.78953456153101 4.44913729846685 5.18012201412054
6.06610253714734 1.95388340218557 6.65887048220314
8.15092157455068 4.00942959373763 7.74577119797738
5.91891344094641 1.81183322666955 9.29720736045238
9.50515005049512 8.99563261073062 10.6982333269413
5.72034181664162 6.14419983841002 0.905684108335827
9.14900685883450 9.03503680139246 2.79333974158138
7.02592682724320 6.73414475928370 3.58982705249445
9.26065783484144 9.05321624865771 5.36988409807740
6.12233319362178 6.21832669062804 6.15449382099969
8.87899844251544 8.93201295766932 8.14621408782147
6.92964077854341 6.56691595714095 8.97230942989300
0.684097133131899 0.900560447608621 5.41353663535195
2.77920542520234 4.63594096017591 1.25522821922041
4.39208575220612 2.91384623977090 1.18609173373349
2.42309737350624 2.64187128492739 10.6251460608488
0.692930649932659 1.01425160900071 2.60064360254969
2.91458423384954 4.68476673941439 3.95203214298083
4.48843593817686 3.01472949285686 3.97805403150750
2.31431530026050 2.61877097095755 2.72722048610313
0.690443476418748 0.964481848533305 2.616671690754699E-002
2.97997092373391 4.64937101685404 6.39904889209381
4.69948678656372 3.07902965447382 6.54273791700901
2.28642968524692 2.63344678240346 5.15946315997123
0.758342422726440 1.26780623423406 7.98144559567916
2.93875215923554 4.79537322021826 9.34948278312527
4.61170828542595 3.01796246918405 9.29604622576543
2.43767040678956 2.72404622275247 7.90353241315753
0.960847387483496 5.37006391226135 5.21824813827200
2.84739597841019 0.457544653990783 1.22765693169264
4.94026496503960 7.69263922008127 1.06052930578764
2.73017623881721 7.03673622614562 10.6625183190880
1.01405653669622 5.69627392255132 2.62632990525050
2.71242130734804 0.325716462789698 3.91787683691334
5.19086870158354 7.86763424713738 3.78838356010899
2.96861369090276 7.03487547353446 2.59648846640234
0.899369940771482 5.53834478131731 10.6457498549484
2.83910299797883 0.518805534513139 6.46552945677483
4.92518918727038 7.61989413788475 6.41596674378100
2.70588647841961 6.97693024551721 5.28727789723120
1.11078379533548 5.57033373625091 7.92870879227280
2.60528748860424 0.308102121657594 9.13078562814004
5.09493130184185 7.83252592785990 9.12311332142399
2.91210955550858 7.06641152251264 7.80310056743856
5.08602106613166 0.829065184341459 5.13857563287969
7.68736083812777 4.83539337313532 1.07122526114104
9.28999908467071 3.30670889962268 1.30562722325659
6.71084871986538 2.45553561724410 10.7230461829487
5.39292473048232 1.21471604272566 2.53917952018508
7.78873501720530 5.10491739660789 3.83266972064437
9.13447360561477 3.32984611389439 3.96077176883462
6.89096245455290 2.98951044200213 2.63204889075494
5.04135637418939 0.759079406689784 10.3652162433094
7.66232289615857 5.01700002564706 6.34974449492675
9.27540042073258 3.45009487362371 6.60099806641913
6.63788802713312 2.66697447424884 5.24662127529118
5.38278268836561 1.01828486992670 7.86691023481639
7.97124471516064 5.16089122792004 8.92945301244112
0.350763871036505 3.21371867102079 9.33289140363552
6.84726254129855 2.99978606444683 7.92814485273466
5.13846943339835 5.33464308678586 5.29118733105457
7.86931193642415 8.45433885008190 0.482811849261968
0.907185500306644 7.87174951575897 1.42980577121402
6.93928986938693 6.65126567967086 10.5647791608558
6.12430130230818 6.06084637085667 2.46402955549165
7.47536972793209 0.731799911500745 4.03490062442406
0.971754386522485 7.97063608499013 3.97092304534016
7.78169955718298 7.88546804815817 2.78759285314718
4.93392071408797 5.15586339851178 10.6720856718694
7.40349283873856 0.716663777782024 6.57859516732431
9.32412611507291 7.55753818476031 6.14687838072100
7.06450452124777 7.12239621716076 5.17416769754804
6.07944670517734 6.03859662463405 7.74499629841476
7.65968203363276 0.858333900779790 9.34335503622109
0.818404771167688 7.66308193342422 9.40178814183518
7.73372406579405 7.71131768678071 8.17308199860017
7.09486887765897 8.90175844442550 10.7767028659714
1.29764858196219 4.59684022814135 8.15064079275999
7.81328850021638 0.899951615906796 1.57354045521680
1.08893088148713 8.47786679950864 7.56284426081066
4.71368695057320 4.81084963543852 2.55264486841527
4.55991544835992 4.98811845154287 7.89268086174257
7.82597131263194 7.97658127243599 1.38844611592727
8.61529704907897 7.28384322709874 6.74138416669880
==================================================
Total energy (eV)
--------------------------------------------------
-741.904786105228
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.05861964055740 -0.250563075332801 -1.04940827516518
-4.918074069924645E-002 0.292468434784903 -1.49164814853890
-1.85772473598573 -1.78573230891686 -0.895336255923047
0.958493268599084 1.562788947706079E-002 -0.437138410975009
1.74796752845266 -0.786966595416624 -1.95948940213505
-9.138400244149650E-002 0.205831080010271 -0.761738395171032
-0.215446138886474 -0.529652106550928 0.920121429797972
-1.35816325480177 -0.737580911661799 1.67153400336830
0.707326134108355 0.288107324162469 0.290366672979251
2.02308519660415 2.57569501741998 -0.965462684931367
-0.963236457980151 -0.559693616536288 0.777048549182730
-0.234760084097884 0.876074847306299 -2.92969807000729
-0.485034921956421 0.389479224571273 0.151279120932051
1.15618386676845 1.54499342528043 -0.921470731116843
4.462430357834866E-002 5.337839609633899E-002 -1.830748043155126E-003
7.536417431267423E-002 -0.547896534327795 -0.221652525920672
2.270607150300721E-002 -0.878620976122255 0.180311179603567
-0.971745077828722 -0.463116586336424 0.979461633881550
0.215711966480953 1.58877509428335 0.199684697789514
-5.697597892700718E-002 7.418984161995394E-002 1.32958627824813
-1.21947214937791 0.269701834486578 -0.287613283326656
9.151503479543895E-002 -0.206780192077562 -1.57490365303633
-0.918380109131400 -0.580001719271765 -4.595473167967368E-002
-0.204426802085204 -0.212797093559116 0.838386100692993
8.799753612006279E-002 0.202275206571658 0.751306658826270
-0.525650001636846 -0.747367399320945 0.302962091504461
0.254172961284652 -0.894848505054952 -1.00305430715395
-0.254519596255054 -0.186211542482446 2.698063709823551E-002
-0.267350714287148 0.795743001714593 0.330087379264679
-0.305871787958795 -0.126611298622519 1.01986968099527
-1.27832825801562 0.417032592411096 0.521731149707444
3.188395502489520E-002 0.613076183702743 -0.852884560000521
-0.615040091722754 0.186285776908731 -1.17177753012883
0.371751416899279 3.964578763133281E-002 0.654835521811772
0.402299673291991 0.705369567122821 1.28356746383014
0.198919105487324 -0.619671018194665 -0.729204406937023
-0.173846281029993 -0.398488380217815 1.53190294207067
0.252325055493051 1.95975131934006 0.739800323330234
0.993910247591262 0.245767841268269 -7.801393502388333E-002
0.668032167780435 -0.374016034161240 -1.72649578841544
-0.257912986241462 -0.456452202890266 -1.12833569912739
-1.81088672138035 1.09474087260341 2.84914043024407
-1.52856072969657 -7.087003718521492E-002 0.507167371707504
-0.811318416795795 -1.52207313390622 2.69914517712706
-0.150681167258524 1.883368328569655E-002 -0.807705580754990
-0.806427133988031 -4.741853407790531E-002 -0.744556368540072
-0.432211067923021 0.546269510069791 -0.288840524629563
1.70060242091658 0.790584412979846 -6.093878807723414E-003
0.126703033267122 -0.571633850854686 -0.350778769326951
-0.270115606982458 -0.444370872683575 0.218315674385086
0.166785909604592 -0.872492602108552 0.467999628683789
1.02076866263789 -0.519759432824147 0.769638084486141
-0.801030415210282 -0.825759540022600 2.19807786397656
-0.606840635972146 0.297896831373059 -1.06600334784092
0.108735523841704 6.513883633376924E-002 -0.629860066517554
0.193378922961954 -0.342855274127688 0.558435350185119
8.732721160355280E-003 0.287368947314515 -0.448019756361827
0.921065778188478 -1.66285783140541 1.75938879318231
0.516964865952849 1.53350105654932 -0.334660400376559
-0.102351568116484 -1.12861369663451 0.571106104396665
0.631923223599402 -0.567084748126437 -0.135785378634369
0.368134828308071 1.00085926745267 0.253862006439775
-0.256203101352813 -0.386169623470848 -0.380197485122576
-1.37433186748084 -0.576290329348013 1.13516800463878
0.910630000065199 0.486714429954428 0.375153259702176
-1.703208679690178E-002 -0.989751377093224 0.972849574693054
0.666577004259233 0.255331790082935 -5.833944814002179E-002
0.479773263271310 0.783567463718789 -1.67317785260865
0.319726874795214 -1.23302179944237 -0.363654431940967
0.715823765487793 0.662811396856399 -0.537999219308134
0.305261896009705 -0.745127301950024 -0.373052254098418
-1.01998414842042 -0.612299905956067 -0.165252627283556
0.281934734618442 -5.437491325106841E-002 -1.881131223899215E-002
0.384686393978263 -0.682043942933543 0.276739009890381
0.145071962919510 0.330022099702742 -0.178416217188018
0.619571992010379 0.337800070216709 0.194829905796773
0.387126089032596 1.18912927851066 0.783516830514565
-0.158935337316637 0.147427562207742 2.34294391856027
-0.764567534411946 0.575542031037286 -0.862914486577533
0.159599346601434 -1.15737838708294 9.716080939689302E-002
-0.611407109155862 -1.45989591325873 -0.922194164600089
0.661602658924401 0.102717263771032 -0.411758784447634
6.950124979715241E-002 8.622927939309064E-002 -0.999292744470663
-0.619349124089118 0.249619488789685 -1.60617310940157
-0.935864392397934 -0.463402782086908 -1.37118318021877
0.175468206432264 0.413969449180125 4.911626490229556E-002
-0.301530987351067 -0.194655498104077 0.628355565734138
0.927151941698407 -0.105029479946597 -0.628588788515421
2.45742104949407 1.84713932484395 1.23488901879560
0.877157721542197 -0.642317786010743 9.470759477724656E-002
1.10993892830530 1.008424546051032E-002 -0.117084776665212
-7.020384188995012E-002 -1.863398179279998E-003 0.127101223606292
-0.747353812709521 -0.650767191642226 8.192388815199708E-002
-0.139612745185959 -0.151025815995239 -1.68260764237802
0.115540073552105 0.889693099323490 1.14205858159509
0.613848971567327 0.625759590778542 -0.153276445288693
-0.570553517109742 0.247377998127900 0.242122797638248
-6.140586742122005E-002 0.579559740568784 -0.110373164194744
-0.250480977268809 0.210960096459599 0.753285490952503
1.09248614124250 -5.371901975961019E-002 -1.04498633428137
0.935954868813002 0.611219803011491 -0.283594366068428
0.917920864206439 0.727701418445220 0.188897625506972
-0.834397512623111 -0.128524044613865 0.372854652766098
-0.980906848217904 -0.133525550659709 0.485822583633772
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
12.7647560851427 -32.1961797428784 -4.33978694553071
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.89223367990320 -1.70832356193432 -1.79860292953342
**************************************************
Configuration num. 591
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132181322274991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02467648877008 0.204106184190924 3.486688806701144E-002
0.834172719758398 9.05540773337410 0.121857263386973
6.317076336352016E-002 6.846700711196413E-002 10.6892319587424
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75538808925661 3.93374127417015 10.6187925247813
1.58807385653103 1.84930436100055 1.35550973773229
3.58208970334857 3.91649393362023 2.66572987558097
1.50850593845291 1.69277762598005 3.98124612455093
4.03018618662967 4.12151225569239 5.21402084454871
1.56198610726751 1.81759597066803 6.60772959558339
3.81973954907352 3.76155345789009 7.93634029750543
1.61890826540287 1.83160364494088 9.31428512191162
4.61015398154692 8.80082596860555 10.4096593674004
2.00154198461878 6.16040539021110 1.32545760502026
4.10653105277277 8.32577958446470 2.47079994380564
1.98262383483141 6.27474891904547 3.93944741843472
4.64035991315024 8.81520405958400 5.10709001382569
1.98712503928087 6.10678555941141 6.54550291745769
4.08720845610157 8.33034843513262 7.85276310503385
2.00538988813205 6.39019947569942 9.32829412467976
8.83764789845372 4.42109226868054 10.5629786216381
5.87988621513559 2.32023970844395 1.47547140502415
8.29263820120285 3.94280630556160 2.53109918722976
6.04992232133046 1.77228664601491 4.00643211591220
8.73424385869308 4.44631463402787 5.15083130596988
6.08430384596144 1.87178047625828 6.62501179641435
8.13892681972673 3.97324023655995 7.79037963292095
5.91628606977473 1.87035607326980 9.35920521332200
9.49437655830988 8.97379392179972 10.7753489835944
5.72388750267613 6.18609938172235 0.864226877342453
9.22168693414822 8.97195420361992 2.78579937464241
7.01219549093329 6.66765804019705 3.54499475843707
9.22838747004963 9.03972250573086 5.44189111168655
6.16270437002278 6.13959318472494 6.17657321613163
8.91393677673710 8.90618118106499 8.13845679232388
6.94383435399966 6.57266007614648 8.91240292723959
0.718502370216184 0.864710112015500 5.30782823579775
2.75450403054827 4.59986627959433 1.28032305877674
4.38493458210410 2.98461317538837 1.29167131299936
2.46302267048338 2.64957356433621 10.6597355136588
0.713500747293510 0.994844811133365 2.73270289163442
2.93110301882506 4.74645739717252 3.98768174830479
4.57144436773612 3.08869453638009 3.97658704916971
2.38279362595007 2.58350605841388 2.70926820599681
0.733951362914489 1.06302747581398 10.6636942267204
2.93062583071900 4.72920304997350 6.46177727591434
4.65649521429773 3.05655461554746 6.57274213866873
2.22071432236617 2.51682020114211 5.32693820822172
0.777144391533223 1.25191075716179 7.93182355454134
2.87606390419797 4.81725162083626 9.34090672244409
4.57613366789091 3.08453147106024 9.33812287170251
2.57415061014822 2.63378479675992 8.02949274819495
0.948489545090767 5.31765245680518 5.11953497142941
2.84887295221304 0.419825949545925 1.19066375144096
4.88374946941160 7.68358821004736 1.00767455013172
2.80188293912793 7.05488309839263 10.7239297817044
1.05073075945175 5.73117235793744 2.67717809651980
2.62800444042466 0.319051786040425 3.87180985409319
5.23775885320681 7.98587170179373 3.70087801450427
3.04558872886431 7.06007259289574 2.55708746733697
0.874070300428603 5.52742270687099 10.7253480741675
2.91788639217078 0.477379035001002 6.64566828699768
4.94025838318593 7.64744854941501 6.39101165941410
2.73394656173098 6.95729470851572 5.40823057802932
1.06509452831676 5.63171006381125 7.94707299133748
2.75914142699890 0.361514130830150 9.08087300051784
5.01921786237229 7.76700312511110 9.13300010383028
2.94582230310843 6.98930760638127 8.04728657055050
5.23562915930098 0.730429851566726 5.14187963144395
7.69228973964162 4.66589172787439 1.20367133075689
0.342052056024666 3.05513437662746 1.31706166039251
6.67136208827319 2.58305469184877 10.7195542854868
5.43348275444368 1.08671389563423 2.57123862101822
7.84989782843707 5.16178102373162 3.69460781302360
9.15352394220363 3.27285695985708 4.00546072081297
6.87878611249915 2.97460711357664 2.64514624000958
5.09028362778686 0.777745791330197 10.4166157828310
7.64391494744181 5.00525897288689 6.34290988316194
9.30404136361725 3.49100720591586 6.60674526381371
6.78100968204856 2.66955699623501 5.25433928857747
5.35554344330053 1.11034873447252 7.90374138552448
8.05207697265493 5.17915542850821 9.06056735362142
9.23326467785760 3.34760153473854 9.32194897845149
6.93149429287429 2.89755711284473 7.96662585619393
5.15774149398216 5.27722884656545 5.26197534679272
7.89573801580741 8.35164680360597 0.468630549469470
0.909363396246215 7.94229238755605 1.42586012172501
6.91707365415935 6.63736422681355 10.5069471005828
5.96883069441841 6.08609953753815 2.41750697272620
7.51418122958967 0.722885431136934 4.03543865862841
1.02031403083074 7.87235821349062 4.02474687564142
7.78429742917991 7.83579465140385 2.72143044003834
5.00713551976571 5.16435041326025 10.7446071142330
7.37031539582125 0.678039204707819 6.64335564103975
9.22016743653983 7.57795528453966 6.18270601837543
7.14749993575078 7.06479312743468 5.12701560072762
6.07713881657034 5.97378748281615 7.72599639769861
7.79467486870172 0.836519952518778 9.30520653043347
9.75249371687591 7.88930288902879 9.49630372870628
7.72089106588816 7.68889351951844 8.16439622925440
7.19602042432154 8.83352422833350 10.6243072192251
1.22203375778836 4.67647471259239 8.29268576102105
7.73655596986946 0.852727726347881 1.58094353114516
1.21656068988244 8.51600425776217 7.50872224707053
4.73557337841632 4.71580032091117 2.51023524846904
4.51174590091811 5.00426725302201 7.95414152253935
7.66446222250321 7.87875965983652 1.47823521372522
8.48438826099927 7.23051665406865 6.75096954926409
==================================================
Total energy (eV)
--------------------------------------------------
-740.521555051990
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.362981947153817 2.22733992489490 0.260056268953650
-0.164613312838622 -1.33801861929171 -0.302569869872556
1.43509122507014 -1.27161429371469 -0.398049421162317
1.16285509206591 1.37523742714051 1.65175342506989
-0.474474439169208 -1.22898328993002 1.33496849782585
0.382590019614890 -0.620558107168256 2.00113153556621
0.128969500511132 1.69132820879443 -0.701317788463446
-0.563506655938561 8.921882737839239E-002 -1.74217994997945
8.747496580874570E-002 0.850925571268988 0.531288950692486
-1.59880689016394 0.587643088048038 -0.473517935887293
0.553533920555184 0.323914603448357 1.24672371692065
-0.754468428053210 0.992750623744517 1.30137094163126
1.32154428893678 0.136054988889557 1.33485521241598
0.200935387555185 -1.00885142613122 -0.310564919227689
0.236303132725646 -1.27162574212575 -0.199446682393082
-6.732123471356932E-002 4.947692404734242E-002 2.88181894426460
-0.271476751525840 1.55186618127135 2.17085453834919
-0.499909937802167 -1.46385475817152 0.379969696649822
-0.174600866454982 -0.899361516055494 0.739878351413182
-0.436867452229170 0.673359031531322 -0.331649421803641
0.443596646901285 -0.145151922992430 0.237217925714198
-0.757189042701546 1.31321533871062 -0.843761740271810
0.615860079922601 -0.208730517886051 0.305778556417356
-0.137503508595060 -0.181928710945233 -0.643886291086332
-1.02700922701386 0.545612283732353 -1.42067666901573
-0.672669549266451 -0.750421599421400 -9.663448818093738E-002
-0.526646711476384 -0.202937388163569 0.114078289813063
-0.736298973053029 0.669777432475931 -0.875015726038034
0.411836102463508 1.12035549838600 -1.39099659921875
-0.392181234690986 1.15857342607647 -2.43755209274508
0.850776453254742 -0.507283405006264 0.967817786606703
-0.574413060747001 -1.20460201612816 1.65349824225282
-1.91362795185327 -0.738609830160787 1.68622212082774
0.126754800261988 0.866635358530280 7.475732719142702E-003
0.287109916638478 -0.669723886458146 -0.671832508941415
-0.854486292532515 -1.13725457328158 -0.910486734013157
-0.939227528725071 -0.449297673004872 -2.84140618496505
0.338702716026632 0.875177534521515 0.177362421761902
-0.181379644998305 -0.911568071696579 0.470270875161630
-0.120595430099276 -0.251767850095358 2.649375692721285E-002
0.896381323679731 -0.340991344483792 0.102458394348504
0.536905825872591 -1.35018436997697 0.917699150673744
-0.256369809111771 8.811098361047079E-002 -0.694285707470120
1.73193896111351 0.758921449342817 -2.43944858273993
1.445440230738805E-002 0.405490303529857 0.861097770756168
-0.367661694673014 -0.735724772212489 0.744801443795187
0.973150561734122 -0.655485642099083 0.502914324380070
-1.38565830229712 0.218903871902728 -0.791582376511742
0.354900984882489 1.46499373259742 1.30477006251650
-1.07096132992499 1.03341028075872 5.986725833640917E-002
1.35978824805612 -0.710010664949879 0.271448060941648
-0.765578174038051 -1.13893126295746 -1.05922581663128
0.635317447832403 -0.159298625248345 -1.46704164630071
1.45855022069817 -0.344790163868938 0.405851121336937
-0.769492061307064 -0.277439196230407 0.130057597294562
-1.05972235211611 -1.40492038031456 1.08458845886610
0.460882549707509 0.136422609421398 -0.727539876843106
-0.761570551320379 0.196314066673393 -2.01201569536584
0.830484099625021 0.176640224516825 -0.119829715436230
-0.210846600230919 0.236431942288192 -2.06241549318492
9.606776608894935E-002 -0.781687486472908 0.141790150812167
-1.47755461533330 1.34942820075858 1.99726067674013
1.94535743924292 -0.659527437442923 -0.196273050495834
-0.548090926513322 1.36017906116777 -2.34705636538449
-0.865484912872039 1.06407832590501 0.854111065847712
0.105778233751658 1.54058270689424 -3.18168500867724
0.404108057777965 6.813581172066656E-002 -0.362012901480060
0.123329553153030 -0.196387726878689 -0.285745449874294
0.698505035967784 1.43381542014779 -1.11321760296866
0.375209381533803 -0.703185925792373 1.07673382344498
-0.443337361252850 0.427208863641221 -1.24269608246131
4.160779649363504E-002 -0.701541740202558 0.823300653789134
8.239381146967205E-002 -0.210182613984058 -0.456299914431793
1.222249546790710E-003 -0.606899413356068 0.530631268826293
-0.704205948017316 4.533962586057429E-002 0.602286028551286
-0.918173561804136 -0.535140876956213 0.800671916507857
0.492304683527771 0.112922578978109 1.52485792165140
-1.65838834035317 -0.510529846409052 -0.665563706901904
0.988240458355610 0.105422909906575 0.107445090885579
-0.909306429170475 -0.293305993032150 -0.125655536406058
1.31675650048221 0.906476225498900 -9.565047200983819E-002
-1.31424080611814 1.17888720788191 -0.820208328208917
1.67601951996616 -0.795893423256734 0.391343183406683
-0.255183521153696 1.542486676346474E-002 -0.827989587842356
1.28757897199262 0.174532023637671 1.23048106754860
1.09948127791256 -1.17056312397202 0.233026619992956
-1.37818701071620 1.10840072178837 -0.579170871033839
0.747983421046718 -0.475156056099094 -0.124460032679707
-1.31172452438501 -1.32336015135077 -0.354405386452504
1.67530384777824 -0.698484215959108 -0.876657367099637
0.800857920726554 -1.89335868266464 0.429475024559358
-1.92447774185328 -0.859047646708704 0.466960949193577
-0.439908124560920 -0.601049765981308 1.85259743125907
-1.98198693703707 0.615659788827237 0.340492607351162
2.16099104274205 -0.439224056059274 0.288888108211968
1.24969298801795 2.04820199529015 -1.10201658192300
0.482902729556633 -0.412277211721518 1.22369316823875
0.115684015733235 0.712891050352752 -0.904557146942728
0.458135264641855 6.030661853315891E-002 0.936235723785923
-0.680763389240640 -0.189602157117134 -5.773303711880652E-002
-0.146704654524208 0.636997735081782 0.133612115881233
0.421706716270754 -0.352850803084465 8.867316065092080E-002
0.352925239977453 0.778305918895648 -3.327841161883071E-002
6.313174393596915E-002 0.441133990793059 -0.262607837968997
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.81014977233206 -19.0027352946226 -17.5459843532752
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
4.52268832299294 -5.29300899142323 1.21149502727489
**************************************************
Configuration num. 592
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132181322274991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02160041271868 0.177128629435099 2.324463151971360E-002
0.833932122314943 9.05300998640734 0.118118347211656
6.326839683782982E-002 6.857282618749787E-002 10.7057526844431
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.74920242133928 4.06309076876321 10.6374740994672
1.56924132912525 1.74189541324386 1.35340338479477
3.58134986670804 3.86181940541257 2.68437518432195
1.53471779084118 1.68303521382114 3.97157740754738
4.05048348702913 4.12605694336479 5.21765134493378
1.58193128233404 1.76917214255399 6.62200241378225
3.80408666387391 3.80058901896020 7.93811250671507
1.53831273652494 1.84766977295407 9.25729643032962
4.67490124756364 8.79911568551892 10.3898079979100
2.03999135276405 6.20679380483259 1.32983636605774
4.05675188542962 8.36747421340304 2.50189793074713
1.91183551145709 6.34092131293339 3.92731921001315
4.67272294327684 8.73020038458821 5.14160167254104
1.99796134560116 6.07262493054007 6.48021400137551
4.04071661267056 8.30201278311243 7.91101606110308
1.93554752966001 6.35066568807030 9.51139104679178
8.86284871445894 4.42350628854153 10.6329126826558
5.83009624455804 2.21724758204795 1.38447826002592
8.25447835290759 3.89708527118012 2.52942341257382
6.12745987197822 1.71819880567013 3.99852136183445
8.72852993735587 4.39170638554935 5.17835706815430
6.00722466675542 1.85796114144209 6.64407463276634
8.10481201055840 3.98913801594847 7.85783245270973
5.87071366164248 1.84532754462767 9.35207090064925
9.47090235052968 8.99994070309771 10.7152958442155
5.73781181196489 6.12551685978615 0.803229075929038
9.21966864669006 8.86132615449439 2.78149836507173
6.99789963262117 6.69303428811109 3.45111903638198
9.18600958085029 8.99200806739029 5.39006030102159
6.17355674619106 6.15662058334261 6.14996318157920
8.96036537040993 8.86585980823235 8.12273094129168
6.91931581371862 6.54832035899922 8.95273013777719
0.610237981897128 0.773988004166241 5.35319436546917
2.79655565429078 4.64833379439300 1.30729593439768
4.39697841282066 3.00753540468922 1.25512326527277
2.41256492815964 2.61650869474853 10.6111263668324
0.736767061895438 0.884156135225085 2.63103240388017
2.95313323814494 4.78409072576593 4.02969002238877
4.51623439618799 2.95945442517747 3.99651889166674
2.32859576860587 2.63632585141648 2.74316888757417
0.727292022537281 1.08601054215780 10.6209076676566
2.95866330090611 4.68369444814040 6.59807673988496
4.59417903048236 3.08201855811817 6.58555300558842
2.25231179062115 2.56455760466741 5.21720388164846
0.736326683507742 1.18705261333246 7.96600653323577
2.86492348214950 4.81305025459422 9.43400194351620
4.64593650512623 3.08986352366040 9.38438131006202
2.50143595425805 2.71297375822062 8.03510579149984
0.910748973180989 5.38502511901865 5.14957728466175
2.79446568858821 0.466667773274164 1.17172002989843
5.01230649130811 7.69678871448890 0.971829754164839
2.83785882003950 7.01347885576457 10.6886126124814
1.07194911798246 5.74056176142168 2.55966200971524
2.67480934714539 0.279927068021246 3.83278227978285
5.22534653317999 8.05388205506329 3.62902247648297
2.96980067847545 7.07757087781906 2.62876456302006
0.889178173269637 5.52974201752883 10.7141525626206
2.87193066345575 0.435360385934497 6.60431869817191
5.05557852173193 7.67678237990477 6.39717867941014
2.73466563968100 6.88261019153629 5.23463601623825
1.09563922589312 5.50408629854936 7.95054923133255
2.72688089290887 0.412884704336172 9.26714525219051
5.24558006526132 7.77568091399827 9.07938642507370
2.79982355808222 7.05015220414843 7.94345874494225
5.21811470818870 0.789537028919556 5.19070311430770
7.66526242404776 4.78324334198221 1.08041078532351
0.348377119330836 3.07335238697754 1.31183861565196
6.72335270378760 2.54157890259213 10.7417114533524
5.56560493841398 1.01177901498603 2.42538379991100
7.83917863789846 5.11452526845115 3.74337164025706
9.14125906180413 3.20842389949110 3.97909553895536
6.79376981992077 2.96915646871236 2.63455092136878
5.15223100790874 0.695342897577230 10.3886022397916
7.62493012979457 4.97777777525449 6.40248933884736
9.26222291864133 3.48798493130852 6.68499714672132
6.80736616156793 2.57150246351649 5.33472386620684
5.32890847642745 1.08023957612300 8.00163914901102
7.92298926988808 5.12958227780461 9.09404058636517
9.25750367540833 3.38268877047985 9.33126297152952
6.78803705606246 2.90710525534590 7.92154055936624
5.25649127409034 5.27148217742327 5.18839094079006
7.89680131170594 8.48506274807400 0.450440237759550
1.01353500186754 7.91096669373430 1.36107018204493
6.94906766666156 6.72197475574027 10.5142104194310
5.99419280497039 6.00893423130852 2.35646289054323
7.56820278212632 0.654830441249721 4.03296830656810
0.876611232179963 7.83169713671033 4.00445181800654
7.90244382373340 7.78961518710775 2.73940481789187
4.94776985637769 5.09092818851145 9.400878568696887E-002
7.45280751031621 0.525444313061620 6.61667941440622
9.34855186138126 7.48256016912824 6.10741939671524
7.03564963338237 7.03270085765880 5.08071699920009
6.06868415816811 5.87941634541228 7.77351686235741
7.62092876609856 0.760264954895058 9.27318174131276
0.808072110599284 7.58951604156537 9.61580618280916
7.71535316938833 7.72072441610628 8.08812785228820
7.11150433387409 8.96044781776215 10.7621841796522
1.16946267216915 4.51370674781833 7.90355034376067
7.81456369119100 0.871548296097902 1.68729736605061
1.16642614090194 8.25446968930957 7.56629037155612
4.71587840622266 4.80500364215920 2.69001204742765
4.59835440474623 5.02590163072565 8.17185654445657
7.71229009215624 7.92188461014909 1.42025714214958
8.66576262161751 7.19762215818866 6.78688035308465
==================================================
Total energy (eV)
--------------------------------------------------
-741.100066008639
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.149544153031152 -1.58382128356267 0.293166420559334
0.276992093586661 1.10401833375074 -1.94098058066902
2.20390995478859 0.487294963601927 0.420278853047553
-0.395660492174636 0.194769231077772 0.266355756982248
2.771377558029120E-002 -0.889916128568668 0.255848409066588
0.321892557343820 0.539893487541381 -0.291174623735002
1.14493848071262 2.17980200486602 1.10258047804375
0.821279184414202 1.82477746189338 1.78217083610258
0.167531667399605 -0.650147060789495 1.37646608747849
-1.34267837933531 1.10680018485572 -0.455455376305006
2.692862563539791E-002 6.896889912259543E-002 -0.558379814658624
-1.14201601752330 -1.33672989670363 -1.19310673312505
1.15108937366926 1.68469790331753 -0.324106066669348
-0.720674061670773 0.227509900568748 0.968938314347707
0.848132096467640 -1.21794266237716 -0.548179371686563
-6.105490174298906E-002 -2.15790299597403 -2.59463992765194
-0.303100070842792 0.413592023018162 0.248858708111280
0.515054600952418 0.778621376326214 1.10389922681874
-1.16720341168205 0.386093728908109 -0.789675753587788
-1.00222417335918 1.24301791371997 -1.09085678237575
-1.272910558295648E-003 0.473957275678642 0.379776972354686
-0.181063051452492 0.330106403918042 9.107305062919557E-002
-1.14659626366432 -1.11622836899212 -0.154787791716496
1.51037261562302 1.44060328747777 0.216429889597341
0.188069224633934 -0.444805492432030 0.330805448997879
2.58527284161810 2.93952457597128 1.72675059260468
0.328056492012238 1.33721816794112 -2.58745042880248
-0.917639198632495 -1.20594579049735 1.22751994949851
0.305995281481583 -1.32658348761745 1.01509688704634
-0.116889971380102 -0.160731901957629 1.64694562614716
-1.20949738553939 -0.351403058864978 1.16315803875487
0.690523539230559 1.34122734101443 -1.93586393784002
2.55806663326824 2.34000122430019 0.434636744401996
0.157212467118975 0.519308028204197 -0.364580298928528
-0.249896289449561 -0.672975060189475 -1.706091705667559E-002
-0.240015594934864 -0.171483261341122 0.423077442622741
0.643807571487735 1.24715816306790 0.479275434504358
-6.840836698133267E-002 -0.211597846517762 -0.158227428406462
0.220320664907839 0.191803623267009 0.421550158453534
-0.398783898641410 -1.55552890241657 -1.39073415844459
-0.926523780424268 -1.20312879748673 0.353077994823629
0.424215421150249 0.278343070766153 -1.50222048537839
0.580641393652318 -0.708959069692602 -0.818723886593310
-0.867713185662063 -1.85890662077730 1.96492615724087
0.361780500314255 0.220665690666604 -0.665369822172348
-0.280846030700044 0.176260114888166 -0.287186576904836
-0.883491297379357 -0.159199202670376 0.108445857798117
-1.39477954188050 -1.47044507676465 -1.15906868955040
0.419358766556609 -1.08227688642008 0.360566190432968
0.685740318383771 -1.14622728426799 0.994118370693703
-1.25705275092554 0.221220392808214 1.15751508680331
1.34339813088972 -0.329839722788223 1.18253727648542
-0.439115092189609 -0.529386515893632 1.80098831593586
-0.144298363943690 0.895372733629007 1.61380677116044
1.28233044472218 -1.58713098730875 0.945262817618962
0.852659860733888 -5.410874581326855E-002 -0.425567781879624
0.743843295817280 4.642868112190256E-002 -0.104557459848654
-0.446571009958471 -7.255274578311292E-002 -0.418246511680419
-0.563190914297483 -0.580311601936316 0.595775616113657
1.08670603469086 1.02300407242771 1.70235877767963
-0.125572153979679 0.980734119540925 -0.964949297155033
-0.126072314231388 -1.19473504490710 -1.91852946956468
-2.71727383830908 1.17782157122945 -0.375654227648306
0.984176134700172 0.952813873245938 -0.219691790780734
-0.879246927635994 -0.200535753066534 0.328444263685578
1.12185489632335 -1.32894836764007 0.808851829688816
-0.800520269876063 0.434231758670164 5.466006797912746E-002
-0.277364364484480 -0.607111342452457 -1.28982539312217
-0.394964317324355 1.971397136162162E-002 1.53097692855893
0.415762210181324 -0.386023487350131 -0.133990905787087
-0.675875175681101 0.485056792759521 -0.460133203527952
0.939079811826265 -0.336433198724266 0.441940470748018
8.844286408601185E-002 1.29545809767171 0.618460540563075
0.553501413410808 -0.292855626302199 -0.761336845095854
0.516379963976061 -0.884712012670302 -0.616002797309839
-0.818284780206241 2.585848226317078E-002 -0.674223009091479
-6.531806157668204E-003 -0.108875792785115 -2.11395587681096
-0.276498123797292 -0.302898178055614 0.270792171194203
-9.248991330970045E-002 -0.272942803565814 -0.288560039503600
1.37170935280499 0.107246242414403 0.460368635446389
-0.933064523154343 -0.713001825117225 0.121927970047286
-1.43887275446669 -0.894449642844413 2.06671586842087
-0.337048048285223 0.506903610883210 0.276617599551151
-0.651092483609869 -0.272830350859821 0.379504648978214
1.40637860212697 0.990212534775024 1.84160511913408
-1.40899980489959 0.638288684258936 -0.880979843620268
1.13256534289124 2.948140912402531E-002 -1.468824385962897E-002
-1.01698015922899 -0.965248214213343 -1.41373383037543
-2.33218799898802 -2.65852417143363 -2.33561116934558
-0.521178183611927 1.36537507139776 -0.772313228659519
-0.137539032424263 -0.694296312430859 1.36522380856167
0.239412121455437 0.475299651730951 -1.10281686245007
-0.438601748239378 0.544863257907162 -1.02187040878741
0.869470126775841 0.511128711381282 -0.271674630367601
-0.633528094994189 2.12602450526215 -1.35332608456813
0.272604567898016 -1.54604006860311 0.682736372061386
0.302321183467672 -0.164429299293582 0.419517571834827
0.496510941750527 0.446659253253893 0.402373394051791
0.322819185781354 -0.488170954441293 0.580412124559417
0.184608342498424 0.263241697592301 0.160609547179014
-0.866406932682161 -0.772037228611340 -0.349093437804509
-0.619729209639605 -1.25139398119516 -0.516601338548592
0.512279999661825 1.18932586978972 -0.997018971330423
2.404145035297441E-002 0.331101579532572 -0.323146263583720
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-1.93347858491716 -41.9808603308516 -24.4509388195097
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.3655394496602 -2.48668254721691 6.88920028283911
**************************************************
Configuration num. 593
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132181322274991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01779050285989 0.167321120891382 -7.625530617804493E-003
0.833247737197531 9.04583618731713 0.113596427040009
6.335204271270604E-002 6.866348494172407E-002 10.7199065447312
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73551897264698 3.94527425972089 10.6777069083611
1.54313652749246 1.73065027541695 1.23186276918354
3.54343811367271 3.82509519295022 2.70663971178208
1.55710333383301 1.68598526524708 3.94722787823734
4.05350022075503 4.05030405256492 5.24861721712935
1.55119610751947 1.76516572292853 6.61740367378624
3.80214300168582 3.85541951755790 7.91232062844480
1.53443018536300 2.05018539670453 9.24322221194636
4.68760993004288 8.79715796468374 10.4166464955652
1.96292005355792 6.25315757563072 1.35134887019188
4.00162337121221 8.36391771226640 2.56432599755812
1.86427507465524 6.26726842071247 3.95118874496947
4.70723238788874 8.81171675932195 5.09181581517977
1.98646061657801 6.03765184742903 6.45759187578643
4.03985576196553 8.28287617394573 7.84774642432629
1.94894891617008 6.30592446944551 9.46142260514712
8.86445328420042 4.47508823863685 10.6473467111653
5.85492439816212 2.17849636727235 1.37840866976640
8.16314020479885 3.90342735745173 2.48916698319552
6.09172988578941 1.70872310420316 3.96672792172911
8.74578150466747 4.42360841859751 5.18207089586430
5.94666852616287 1.89065627880556 6.63219395182144
8.04146124178477 3.92810891977804 7.87271827091976
5.83109111268051 1.88109333903515 9.34921784648723
9.46677946077591 8.95793025716604 10.6397539743196
5.76555713723606 6.14213313190172 0.813963058907163
9.23991699921284 8.88158148201087 2.66052733342126
6.95164012844873 6.59402307907898 3.48832253430038
9.19828784899063 8.93609563004862 5.39115905599564
6.16080847694785 6.14120106743476 6.15196489112896
8.88793005597257 8.80038850189463 8.09007943922535
6.84716271003123 6.53400428292469 8.93652787738681
0.746177203274804 0.842120998819279 5.38459225330431
2.87315997467341 4.70028239042068 1.29238778555260
4.34270220921996 2.74652844052760 1.07276083491296
2.33330352487039 2.61206814703456 10.6422593125368
0.767419520722965 0.933158354895068 2.62370337902529
2.90481997976019 4.74653352017791 4.00700071858162
4.52259894873949 2.92949584904979 4.01776620471510
2.30422452869404 2.53815777506508 2.59176359951966
0.613460356412793 1.02770145336575 10.6859515755785
3.04199907471012 4.69512098214858 6.47835841714040
4.57452675539648 3.03483326380909 6.56063930264805
2.21713795536706 2.51878711072009 5.25562500753897
0.768099653685426 1.22112109684985 7.96621341722359
2.86449615772105 4.74910946538848 9.35535110658010
4.56705180499985 3.05321229677673 9.37615883556380
2.39634259771100 2.72286848779573 7.84799007196107
0.941603897521325 5.35766063936336 5.18781490590321
2.75615994523993 0.387654628021722 1.24037695327778
5.01362298040325 7.73341399341561 1.09407908558777
2.86620363110974 6.95769814512393 10.7440226270660
1.00256601327993 5.65273418028957 2.61069455201088
2.72975402979775 0.344553004605279 3.90857971755065
5.26192184011652 7.96867285243302 3.67217062213957
2.96250988448765 7.06123450872592 2.63079542643082
1.01326565745809 5.54162472320360 10.7101994738776
2.77876907940540 0.393288600376781 6.53246657107341
5.03108233862099 7.65029935531358 6.34286204428638
2.77502116137200 6.90686755218689 5.27339190520401
1.18266993746525 5.44705852565794 7.92380516984627
2.73526572419385 0.349145441101473 9.19968138667102
5.16818656460886 7.91239061389897 9.04685531426724
2.76894430403947 7.17452573632497 7.87708675950871
5.07671593950605 0.823502691419168 5.19634693376679
7.73764107191143 4.86185191278642 1.09185730364467
9.26225119594663 3.30874524482660 1.29790520584801
6.78101441684889 2.39538224371474 10.6502982596897
5.56489569874174 0.961524231886241 2.45586900718865
7.78658154657351 5.08180577288222 3.79575678462133
9.06825541397904 3.24983313294156 3.91840004264546
6.78167376304100 2.95786653395519 2.60388517172466
5.16229660479415 0.752716287256102 10.4302484769843
7.64201933043103 4.99797627688489 6.40176851566056
9.27204601816760 3.44434173080301 6.67187838949789
6.68884769513410 2.54752475315209 5.32591085608201
5.33741684872585 1.05218504624241 7.90834330105435
7.89012942773538 5.09013537274797 9.05052062997434
9.27667074507837 3.39633792336759 9.35455966029720
6.73366663468728 2.95901477004183 7.99819529910781
5.29227753501281 5.16294207338343 5.15371553296781
7.90830042580097 8.53712960248054 0.576638244279049
0.962700992669403 7.87155990167622 1.35123006033336
6.92762810670925 6.83156409022000 10.5093719426546
6.05762827428259 5.95941070134612 2.38823939947771
7.51152240859003 0.709422013881060 3.94630999585081
0.829845622750916 7.81067998737001 3.99325108304676
7.92974219189179 7.64050394851440 2.63905029846356
4.90264442681121 5.16700946627491 10.6969105206741
7.41122557845086 0.530074445033992 6.56083928516920
9.46161937951686 7.37963604274148 6.18661308450584
6.95569400125392 7.08834159513119 5.07827343508865
5.93508702628615 5.89605067952135 7.78081153318296
7.65833169791358 0.761575484175357 9.21018291900121
0.832061948218200 7.62256867879792 9.55580971888789
7.75402594262458 7.56624941525085 8.07351537134408
7.05584486929044 9.06573213086098 0.225584475588640
1.19914309381264 4.44806690752023 8.07372295733143
7.96769733115325 0.835970793347507 1.61813112203766
1.15745342299679 8.42092429466552 7.56190989148413
4.81681890141850 4.62951682671744 2.58943772329277
4.53169506347069 4.96419575763952 8.13417734977664
7.71397194836391 7.93347066760306 1.52862202225504
8.67834195390355 7.05961646477567 6.75363259567728
==================================================
Total energy (eV)
--------------------------------------------------
-741.199930452825
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.351517763002228E-002 1.14661047822552 -0.776463719604246
-1.13063167652623 -0.838100211589306 1.23019532919352
1.76419718584637 0.503907707194404 -0.577552636464294
-0.698851686229547 0.435727771772745 0.710975122393700
0.105225850625220 -4.911868796066497E-002 -1.15656450264525
0.644964670706249 -0.316071138186357 -0.134412820082889
-1.60482224683299 -1.28522430583129 0.537428095094279
-0.616479257436602 -3.02558315696284 -1.10661276594639
-1.07065740403723 -0.261985770601376 1.06220299912996
-0.413368126588425 0.469448816276053 -0.483070491725045
1.87445459180812 -0.757042373475425 5.703867226826147E-002
0.730388250099040 0.291539387037816 -0.477959860843530
3.122143246624187E-002 -1.70035936939821 2.15746605494235
0.609749226474121 1.81373420491826 1.10947668641772
-7.518974345772449E-002 0.730681856687399 -1.08328396592737
1.66393940957805 0.344893506000472 -1.07449694391830
0.487054766225909 0.122838374829583 3.451143118409938E-002
0.339798290611392 -0.437161013860295 -0.829735208078816
0.897104471327298 0.819660263120169 0.720981435300127
-1.27658864217777 0.408564122047632 8.723948428829288E-002
-0.795077771903372 -1.47968715203629 -9.110103036925696E-002
-0.421652529419237 -0.476681350723687 -0.424005663986974
0.938527126640328 -0.249268646157940 -1.72957743260479
0.976907168916302 -0.482954791610210 -1.67393556642298
-1.73606310414411 -0.921729977489836 0.565042709530241
-1.05313275703532 -5.110318563864456E-002 6.027847088523242E-002
-0.265865075045601 -0.178968390436171 0.870732430001562
1.44737911766459 2.21497872330024 1.71272507057203
1.13596558835314 0.813525796930252 -0.807383269934167
-1.55655328898337 -5.308666172648580E-002 0.699486935811621
-0.200532386490367 0.285653525784852 0.572602899098564
0.231128411647977 0.820146766573788 -0.866049641044131
-2.98096564178766 -1.25139872849728 -1.26490781017462
-0.491093388710497 -1.00860803273868 0.637267019712206
0.281570956836397 1.24823670020754 1.57634927315304
0.480254726897100 0.440017793422589 -0.790222873652207
-0.384977635134937 -0.338494802219998 0.585648342293332
1.07602092828276 -0.717553393357244 -0.446648649404789
-0.662914545333090 5.887095316414850E-002 -0.555767919264785
1.19248643073045 1.03826391662713 0.739276630085565
1.86742803151080 1.67154240632850 -0.301897277039295
-0.515467027717046 0.481976492002720 0.475411905566159
0.381240696608434 -0.252732580875879 0.492944615349331
0.608917725311844 0.558686373198987 -0.355164001677369
-0.336718146000695 0.593963796336453 1.16655955967316
-0.143852796079727 -0.691033320313225 0.715046807946249
-0.791206492180832 -0.364846252008610 -0.783789313987971
1.71730962718023 1.05754139911983 1.83675726177560
0.298128826290529 -1.11748412431270 -0.251470213731455
-0.179423115123229 0.862200935565865 -1.00079188424179
-0.183675714647364 -0.875766142523632 -0.880908319929831
0.157948750277092 -9.311951582914522E-002 -0.915268240790960
0.925457501371748 0.411147865991729 0.360592309031653
-0.598596835961244 0.105694953492626 -1.09303948376126
-1.11663455696350 -0.155428899525424 -0.316121860448483
-0.469655077844560 -0.607168532040993 0.388496449702928
-1.91163668743747 -1.23500304513667 -2.727245311224729E-002
1.09161035887946 -0.226675796406676 0.484781760696173
-0.522338183532863 -4.665973120324372E-002 0.966321140358236
-0.984429915861384 -0.529747319123392 -0.680162464646367
-0.723861369563949 0.466646461292779 0.100664029026962
-0.891403778001087 1.27076151789001 0.302196117972141
0.860203114256036 -2.07041772482250 -1.116626376796349E-002
5.642894115271906E-003 -1.78856494489218 0.624242632947163
2.00102459354873 1.20212331427887 -6.793878052433541E-002
-1.26334019734346 1.484365224538200E-002 0.207516413350574
0.987343404994376 -1.16978868134179 -0.656938692046672
-0.621971743754483 1.40848171343819 2.11127362863046
-0.214713483728797 1.24639327907953 0.407418078894285
0.225308743199955 0.131855622782656 -0.284831069559144
0.332043920381171 -3.943572813535585E-002 0.123845272888812
-8.220937830167727E-002 -0.267630353174271 -0.284690321956454
-0.821260492876165 -4.088446575924616E-002 0.126506798208506
9.618747521820158E-002 -0.283506576533074 -8.859662966039581E-003
-1.40577948058963 0.256764268861297 -0.538975766533658
0.505080021456246 0.803285254427033 -0.844529269456841
0.199138392687948 0.565212244576905 0.903382389445567
-0.350142273477948 0.751483905639190 1.66963945553524
-0.455356228033414 0.441573829921722 -0.329775052892921
0.415408528848870 -0.893683779936201 -0.481463660567575
-8.417030889962213E-002 0.340792841448410 0.813570796913811
-1.64723527518718 1.33214510904894 -1.89581979409532
1.20972603297359 -0.595029335392295 -6.364113401532340E-002
-0.952394981716636 -1.30220471892847 -0.518801993113601
-1.41940526543938 -0.609173705408068 -1.57483471086154
1.01705124631744 -1.36484828610687 1.21431017575685
0.638725182446033 0.793443471882208 0.620896013594089
-1.20100290544880 -0.717233140505228 1.06989747695018
2.54357896747770 1.02171539370218 0.857324753186203
-6.053754290318254E-003 -2.502166784939639E-002 -0.581913601452170
-1.19520112384994 0.581013400845997 0.570483982306539
1.60952364671142 -0.365795858598897 -0.625530190382652
0.503723964743702 0.336769169536142 -0.969463713040531
-2.088583481999299E-002 -0.565257482402346 1.849894819418468E-002
-0.223744850348967 0.279863756219373 -0.860334958628120
0.265738198959708 -0.170365226905892 -0.118305464929772
1.04602953174408 -1.14770482231520 0.424420846086869
0.507140293575869 1.05787219670825 -0.365401846788431
-0.758680336171215 0.872585961631234 0.299862895213623
-0.134699252053243 9.464868723284398E-002 0.106930917336089
-1.22228309132705 -0.966424332190822 -0.214897112692469
1.27291950517995 0.928008728207076 -0.180505877547805
0.101275898800340 0.129476962910369 -0.336141375585237
0.536401779320782 0.389755409813010 -0.424965125778600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
10.4414079335622 -34.5581250845524 -46.7759612416361
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.6454719056646 -7.18223899917074 11.7589592361988
**************************************************
Configuration num. 594
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.132181322274991
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01464493380539 0.169503588839982 -3.243747441185554E-002
0.832315341779530 9.03623853882707 0.104393854011769
6.340995739855453E-002 6.872625520120476E-002 10.7297063869034
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76131881478542 3.93063801462825 10.6910379262411
1.49863695702596 1.70479471974295 1.23260305967624
3.54199004563392 3.78275556339711 2.61309292991409
1.50227076174318 1.73671682863201 3.93388601929818
4.05174841219086 3.98987411918578 5.20978718188628
1.50376378262162 1.77545655325426 6.57547660677593
3.77187808672947 3.87917022360469 7.95043927004841
1.45671411223205 2.04003796355129 9.25929321298386
4.66807151069096 8.72882997625574 10.4542879104774
1.84954283431815 6.24732701582666 1.31871194890673
4.00410240773112 8.26106924220664 2.57577224839064
1.91613741248063 6.24604058920187 3.89993874174644
4.72987530299356 8.71149039066269 5.12349027851311
2.04493435673126 6.14622794165509 6.53670741581220
4.07479786396913 8.30869436650793 7.81898289679081
2.04095612311696 6.28064030251186 9.44973639822322
8.84320909320274 4.47115614139993 10.6154410413785
5.79714793396930 2.07709706045489 1.30038969026452
8.14435137305330 3.96958233645145 2.49332039940092
6.00436653723667 1.75627508876957 3.95621478377630
8.68590013176652 4.44499037731970 5.24794712461010
5.88756083410948 1.86361716759970 6.50758995089260
8.01061394726777 3.83033180441545 7.82570526815203
5.84476182096724 1.92272745371319 9.27120510823212
9.41049311447471 8.93580688720954 10.5798117473139
5.71018573942608 6.08825104790475 0.858203586043057
9.14832696549644 8.83531169088232 2.62575952452527
6.97664057844444 6.69191836068342 3.51695845358992
9.18191799767351 8.96534373834810 5.31504887996382
6.10099327664496 6.15198673644570 6.14573938441079
8.82331365820392 8.78753049396749 8.03938634270462
6.83093533160265 6.60206447025412 8.87446208883841
0.594793525626612 0.850407468234056 5.32891387438689
2.87639216424526 4.68355785955771 1.27083685153707
4.29130675165000 2.71805362508610 1.10019887436102
2.29692941185227 2.70331587420006 10.6139605517820
0.696035482076986 0.940732036471293 2.63208952925802
3.01456049547975 4.76283445642741 3.93846261330499
4.48042293900952 3.01027403663195 3.97749574746283
2.39485667667952 2.54894291594382 2.55357382125240
0.674344525730354 1.07129730516659 10.6443731088051
3.10134795730813 4.72110010895087 6.46587075167302
4.59816033841107 3.02571610953320 6.52941062635985
2.29636744301814 2.52123726038355 5.15006798487908
0.743726319922053 1.29328873961496 8.01869932838152
2.86163926512064 4.71123493585307 9.43770120153196
4.45275259663931 2.95600062291627 9.29441002119757
2.42102329332614 2.84466663787149 7.93145080493229
0.987381547513774 5.24309557229908 5.20376704474784
2.72968499504502 0.323482406601941 1.11316815087616
4.97479519263847 7.60492080988109 1.09042240127431
2.85333358515196 6.94830372744712 10.7017495697108
1.07633823018901 5.57361490923230 2.64445770140831
2.79021182798302 0.373503823228082 3.85085574132834
5.19084622094585 7.88824696845757 3.70697647620623
2.88939505225890 7.00150329727173 2.62759570616317
0.855501589111029 5.50301391620174 10.7108981035951
2.86208551863244 0.354366806101578 6.51052473326035
4.95649025995863 7.55520199625589 6.36302342356406
2.69683196924584 6.88334589341869 5.20364209653120
1.06842114307505 5.47691669748447 7.93275994513287
2.75488398074660 0.400803694544099 9.22500301332436
5.18550343982029 7.80730947072308 8.98065552382644
2.73420954750605 7.10540802584967 7.90188166046655
5.15240059767573 0.866391810888076 5.20635592022242
7.67132077091680 4.86935280039092 1.10296064724151
0.289440658686480 3.06575496923541 1.27336748853559
6.74326389558546 2.44895511310745 10.6760957059166
5.40218180992544 1.05368375683193 2.56767958343800
7.75318319646996 5.14986152259344 3.84475611874850
8.99872235327521 3.25300673644885 3.93390517098454
6.75125272731099 2.93126231247852 2.55652089641682
5.13369321244076 0.723935150490181 10.4763598540736
7.65073507964871 4.96665978136801 6.52251825784279
9.18833365876930 3.33178211230610 6.59390177785876
6.61789041049033 2.62856839270076 5.23557368238412
5.26290451718768 1.01864816781997 7.94048743666191
7.82373346243685 5.08652219037999 9.06438836126038
9.21297236115144 3.42476362344218 9.27387659907444
6.67382098930530 2.91135937876262 7.97340753019886
5.34070159758905 5.08157235037372 5.15721874720981
7.87113312296046 8.50733124569486 0.480308349529969
0.992709629229257 7.83558829019261 1.29936462403592
6.82016769169833 6.74938316060199 10.4398354246349
6.01987656809429 5.98917703499936 2.41203339715254
7.52832361566930 0.650184939174249 3.96863249794824
0.815762616120694 7.83358632509654 3.99154610184258
7.84690379122154 7.64445132786441 2.62197694401407
4.97312246278733 5.09400442821554 10.7115691566333
7.25272798884544 0.484796821528178 6.44178986622954
9.39512189110189 7.44015636564267 6.16612010860726
7.05857095339714 7.04033243776770 5.08378586676133
5.91691078296500 5.94131303221934 7.74600783112401
7.59756950249280 0.748975027423922 9.22080282796101
0.771765777163812 7.54897135806759 9.47716511332249
7.79039915351560 7.47733638020532 7.96256894954560
7.00223262073621 8.87913750232301 0.209842078417120
1.33188539359473 4.55902235168841 8.02372805045235
7.60183221795772 0.831378889925638 1.56738183143297
1.01711786520527 8.56967961613054 7.43119364150760
4.71200256149179 4.49744816350237 2.38930474020600
4.65369899073399 4.84842612397217 8.11993102453174
7.73570714334583 7.90157637954794 1.30061674062254
8.58530010165954 7.08711016450342 6.72446816761764
==================================================
Total energy (eV)
--------------------------------------------------
-740.920418625396
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.586631668399725 3.608804833134050E-002 -0.621426591971460
0.746876575243966 1.03769134984213 0.316728831976915
1.14570016260040 0.810567512886611 0.794412739656583
-0.164295813287867 0.100017424777118 -0.950258643050004
-0.234518251346615 1.98568006624724 -0.227939202300984
0.705413260413920 1.12610356313400 0.428575143270080
-1.17803015150269 -2.24064061103025 -0.715215063356352
1.87542105539205 -0.239649046008419 0.759679477730168
-1.65719357194753 0.872592663733217 -0.105957479939183
1.03955449870874 -1.06202672988564 -0.922116501495683
0.193808140607450 1.25155927850915 -1.37651257307264
-0.343808317319208 -1.42741032970913 1.32993500995912
-0.555624964249008 1.76949948614863 0.518985528252723
-1.30428611466024 -0.950291150540069 -0.985131423330683
-0.219592142416183 -5.337072350403022E-002 1.27611926051329
-1.49983555434462 -0.609233978879102 -1.40589191509534
-2.65790608166417 -1.45953375909680 4.240023135856044E-002
0.161656395830995 0.546628540902983 1.44975440408647
-6.830455348981353E-002 -0.861696358492124 0.643440068774736
0.510454090551915 1.51965487099747 -1.00926733447294
2.983331335315403E-002 -1.08809378837963 -1.52833647295830
-0.553841191917708 -1.35056024093045 2.01042485553665
1.31687728080985 2.37610406626321 1.10684726769506
-0.303588173722435 -1.07571867077460 -0.185406107066520
1.34543121291351 -0.201773970037370 -0.855411883251717
1.13159452718164 -0.685806596354000 -0.930652008946169
-0.375733359894286 1.27418585005702 1.39915147071163
-1.40527734227502 -2.08605487102532 -0.173966169964754
-0.463516648131334 -1.27357069376685 0.216581960079499
-0.582812365845506 -1.24274042961808 -0.341380153852978
-1.36799636999991 0.499690538512203 0.132100044622223
-0.564880071795214 -2.02596480091221 6.309432853074688E-002
1.56194355378924 1.00535341777373 0.613596420428587
-1.39381181225138 0.242188440471207 -0.344964766209643
0.635135556509367 0.801792152220498 0.153094614666515
-0.167270135010154 -1.18963751410097 5.276885724454893E-002
0.225923800869805 -6.486560492806896E-002 -0.555387100728759
-3.437545381711981E-002 1.254202732673831E-002 9.866986681245564E-002
0.901519857785404 -2.34337398672571 -1.20059792794216
-2.14669918187310 -1.53422461692450 0.905813020658029
-1.22173598917908 -1.34996828379981 -0.552478131191081
-1.09900699035987 1.28388822660538 1.24241471638002
-0.704332123302173 -0.262869137215343 0.921870433968066
-1.15697751614363 -0.667069579265368 2.50190148349908
7.545410433495406E-002 -0.824444961079214 -1.70816491413569
-0.360994645327911 1.50484697272384 -1.21636077306538
0.779993973723252 0.111227721843266 1.35119092377211
-1.30482371210796 -1.53196521709815 -0.624236326330780
0.368836600171738 0.709653336147875 0.467858107768024
0.227324948685278 -0.368115481983421 1.33163602598915
-0.878797707915443 0.937559481086184 -0.560634198348116
-7.200195305623201E-002 -0.145009733156716 0.412155704003439
-1.33230121991381 0.372005233586802 -0.909274655586318
-0.931279980579203 -0.379418884102367 1.649932790416033E-002
0.823333760523654 -0.952388135528940 0.305566548054861
0.857865180833637 0.852728654646699 -0.307339102593224
2.56828211477272 2.20139815170563 0.185727684787742
-0.905149587831999 1.15908467569762 -0.277986167816339
0.308875071781804 0.468271724438975 -0.437013863429545
0.917601217350079 1.05005300791968 1.23042404164006
1.03587375710813 1.90947161751769 -0.325654088139305
7.618593860749877E-003 -0.817240666579777 -0.827897568077714
-0.367829557890303 -1.859790511478649E-002 1.42615425605859
1.40524682473883 5.332403757966525E-002 -8.305375865613027E-002
-1.60066686975754 -1.86569466447110 -0.411268740900414
0.734668457923875 -0.916786085418366 -0.225630959895918
-1.35767463511530 1.02667104515121 0.198254523146378
-0.795756052161882 0.469634033661517 -0.344574109042620
-0.140694410411061 -0.669908643353444 -1.17241989386107
0.779623634926262 -0.874313882626210 -0.993139185846630
0.799237498576953 5.248657653315776E-002 -0.408076938768843
0.403833012241036 -0.198150723165981 -0.267037488129729
0.195187169039518 0.343505640513568 0.101770637176313
6.370128778107809E-002 -0.110962868123836 -1.48207593628005
-0.454119709226316 -7.858042270446344E-002 -0.293979415014328
1.31343183635558 0.574319601399869 0.174488447698397
1.21992481331546 0.906327709591988 -1.27190985450817
-0.437609746251734 -0.446327257376669 0.398926194958650
-0.179773373840118 -0.520863061848906 4.303920131899118E-002
0.717910248322247 -0.968417867238855 -0.342199480150256
4.078929225904709E-002 1.40881217302274 1.06279685233229
0.138586900009593 -1.42837918201870 -0.796114278472165
-1.01620770400533 0.812795296828814 0.191380373971267
-0.703405062736017 4.516658336968191E-002 1.54631185029088
-0.148034202307093 -0.244210881885161 0.684835180819322
-1.73783713916831 0.709436813830603 -1.04223310060740
1.08108433811513 -0.579463421604223 -0.649296222572992
0.953546962930604 1.16863209650286 -1.00121324268041
0.942392130954812 -0.120143921978607 0.148572968757057
0.859349254313644 0.408926701998790 1.29063702083573
-0.173284804619903 -0.836643803112025 0.172524035057598
-0.560920519181995 0.545126127422436 1.88340028072882
-4.300919929876362E-003 -0.239493446125089 -0.890819276236695
0.440314374459290 -0.878279442757090 -0.798132873993729
-6.591977708702673E-002 1.92145173062204 0.286652731189756
0.409977703748675 1.40307134499162 -1.596641762783696E-003
-1.14122452952563 0.836290170345482 -0.923951546158568
0.221805377138835 -1.41115922984004 1.465958120892841E-002
1.33632075752302 -0.238450332491079 1.45437169565562
1.30677219887086 0.184321053696072 0.279480797470611
1.20203816355385 0.492836925198728 -9.256728369943309E-002
1.57635904759093 1.66231356235983 0.262202780343248
-7.682162361296296E-002 -0.368429344218639 0.539682546436877
1.11113543334384 0.509539145701884 -0.816592251428318
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
1.33842336899947 -36.7549274269338 -49.3499369235524
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.5121485372582 -0.194790168539386 22.6900826629840
**************************************************
Configuration num. 595
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.130718912386559
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01203659583301 0.177413553498398 -4.203334212224877E-002
0.830685022166878 9.01867471057886 0.101833902279796
6.336228088379668E-002 6.867458148220514E-002 10.7216389630178
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80737423382230 3.94491812314354 10.5706116933957
1.51951470944350 1.74013326184909 1.22052886548402
3.61002150369956 3.81105967733826 2.51939609521697
1.51461398963430 1.74246904256360 3.90901349082035
4.01831196065212 4.07950949813245 5.17701257073793
1.50498983821120 1.75174256066252 6.59051106265679
3.69071931091014 3.85159540491491 7.94944361774539
1.39389241290974 1.96120329272895 9.26077914002168
4.55533308100394 8.72160615189991 10.5107501698995
1.84446455788489 6.15386166701308 1.21942580365879
4.05350163558261 8.26499415875511 2.46553629751509
1.96956033242808 6.16157030053237 3.89525941341701
4.69108414904322 8.69542454975550 5.09089538103997
1.94724158733937 6.15062232496264 6.50413964819486
4.11049816433599 8.27436144954943 7.87914800169721
2.01298771649012 6.29019060789379 9.37964506916999
8.74970487201744 4.47208150955455 10.6082564775088
5.79843857292061 2.09982252996317 1.31431841735756
8.17463966901077 3.95265961896121 2.45854441424798
5.98018177940010 1.90665115579438 3.83838969575097
8.64688358211471 4.35996736870421 5.16336806584037
5.78000247692043 1.82626088692207 6.50622592405366
7.99535750425447 3.85292026225311 7.84550007171127
5.86367899852966 1.89903128100143 9.22248990205859
9.42857434128231 8.87164493650434 10.5771584688776
5.69499382906609 6.02932735864329 0.848628588041973
9.12776616378049 8.86390225629305 2.66017007059192
6.94574295637735 6.70301346791853 3.50414249735410
9.16563057862996 8.87148613949272 5.28008488982380
6.18408288307590 6.07822299404766 6.10129789405250
8.81907880827038 8.80721475702021 7.98693026788916
6.76623538440120 6.58099522838258 8.86422844039508
0.585985450590877 0.885629722915762 5.27047942935018
2.76040569982382 4.63939062309600 1.23626901813113
4.37713936685824 2.83935520425795 1.11301737994133
2.30783587880697 2.59899541694721 10.5920800366158
0.709063017499516 0.924825789639753 2.61449035866399
3.02093721038198 4.73757786709472 3.90363825402853
4.54538172764164 2.96087672716866 3.85760082134747
2.26669374069547 2.50973640795814 2.62136673326709
0.605852487513157 1.03090582958810 10.6160962197851
3.07550269939176 4.77804140998714 6.51376667249837
4.49751562446903 3.03959542235306 6.56975143278306
2.23053065647947 2.47882248964029 5.25125414100108
0.721949982257931 1.22650326829814 7.90033229299455
2.82023140511741 4.77138222964246 9.42433840765080
4.47670662660646 2.90698207252453 9.28564532243752
2.29784468096070 2.80177520176445 7.88815254767135
0.959109872036072 5.25039190827185 5.28515467529914
2.77456790845860 0.346808871887560 1.12930134662512
4.86331441554373 7.57940667431102 1.01884963700544
2.93423331534483 6.90552083650773 10.6873141380917
1.00006916660497 5.54611616868099 2.58301665144144
2.83658108412931 0.344265156617347 3.80954506847209
5.28574688198162 7.73913772242615 3.66012870295055
3.00555733982269 6.96933959878194 2.69523131897848
0.942337660525637 5.52265285628377 10.7183572277435
2.78926763731710 0.424057641108446 6.50975086208856
5.00672317519150 7.64876861355949 6.35631541855545
2.68471374043253 6.89667915519705 5.27945718736791
1.09791172589092 5.53238194361802 7.92820857425238
2.74523280182468 0.286811669205379 9.11171907736128
5.16530126220326 7.73595174205256 9.12260209167385
2.77969279583220 7.03699552000500 7.91993095199041
5.08369133052887 0.785669683197072 5.13023829634663
7.68771702476991 4.79771233844074 1.07794063423708
9.23665936766010 3.22329778200416 1.20161218658098
6.68296348031252 2.51625133316236 10.6139044121936
5.31027419019801 1.02866841097552 2.48287301192217
7.84837990888886 5.15942000371309 3.72689440712203
8.99878862105974 3.28852656908505 3.88171153517420
6.75924270979273 3.01061492925479 2.48942433203881
5.10100732824362 0.715620696313869 10.4295593242934
7.68842537402946 4.98552760718118 6.48441634444719
9.16242502529996 3.35928089043702 6.55006709596573
6.57781082780897 2.70040454721268 5.25828643671085
5.35248374436362 1.01648321580289 7.88199336907068
7.74869141095041 5.04475656390998 9.10841568136466
9.23685956614507 3.42899624954580 9.21476604701311
6.76177049838583 2.80847152642423 7.89872436623834
5.33910004320777 5.15360558423567 5.06514640386644
7.81457975876380 8.43757406605212 0.435768572770899
0.909662686324814 7.79412812959331 1.30178632154657
6.73005765068876 6.66651234591059 10.4797903479418
6.03182465915706 6.05375682265956 2.40056703445738
7.36086464963194 0.632921856550334 3.81399744896859
0.786459810489918 7.77379405711758 3.94467687578042
7.81098574920402 7.76938179660721 2.58104501313807
5.04959089064843 5.02419353155550 10.7020807679367
7.23504378550662 0.435928128739752 6.45200815889271
9.48403184201719 7.37920546776256 6.05949526969868
7.07898530067442 6.96551654524933 5.14107820266221
5.95320779694771 5.94199073362083 7.72295759308974
7.65886570573597 0.764505656391529 9.22441645590668
0.785706136506760 7.58099280354541 9.45836273621423
7.71702451791056 7.54020644904942 7.98906917321158
7.11503867995699 8.88561993307051 10.7215529659550
1.13671053198627 4.52279939435873 7.97879443995891
7.86869543364460 0.848365584691016 1.62499468355444
1.11685269982062 8.34534348320889 7.46946763201358
4.84822123500024 4.65238956261068 2.38850257987966
4.50167333919453 4.85582572301018 8.15192740812786
7.58535475769392 8.03058190551136 1.40876840680935
8.79221614570471 7.14976286552810 6.74029134002772
==================================================
Total energy (eV)
--------------------------------------------------
-741.275856810124
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.19735465412640 0.126174252102932 0.775928920318918
-1.24334951048005 -0.346214208123959 0.811405157474408
1.16485453560280 0.599423140090453 0.538204120451006
-0.857556221810314 -1.27298256180909 1.41269946358491
0.585382129204810 -5.164373525504556E-002 0.581192681168384
0.916977901977658 0.545157464840392 -1.04588951168465
-1.88688673595066 -2.32585734068338 -1.63617079675915
0.837577480377342 -0.781846958429834 -1.33832023647946
0.406762284568383 0.912749598062680 -1.96433244302088
0.453464449948909 0.892984620947238 1.65940041810398
1.04185982228299 -0.929774801794107 2.11125238919530
-1.07359809195834 0.364247996059065 0.322849770707036
-7.102314941831701E-002 0.416887415470670 3.108078990435429E-002
0.190943675320861 -1.20883486636456 0.273196192028760
-0.766477732093362 0.277793166120049 -1.27809948448629
-0.334097892246809 0.832234303101286 -0.290754128213815
1.08397006077805 -0.246244041997626 -1.78177479756063
1.24440552857699 -0.711904651031218 -1.43577949245374
0.865814055117404 0.252883512837785 0.468654217704721
4.910169682863105E-002 -1.24248017889980 1.34512271887230
1.21104675961788 0.761754875272573 0.493882900823075
0.802192871653714 -0.239906121271200 -1.33230224406459
1.61913216340845 1.25839014916220 -0.685871498511115
0.537604058903689 -1.50517991662414 1.00397753438235
-1.31182302309514 -0.289971046913377 0.355011025265999
0.410477135141273 1.01226054177597 1.28996240813779
0.599792209696662 -7.465588437238434E-002 -0.237191899738856
9.466870625115728E-002 1.04872430206567 0.559347435215641
-0.408248155705059 1.91794887982960 -1.37032168928049
-1.36109466115455 -0.731876306028913 2.26424607531367
-1.737389630619352E-002 0.590877273084037 1.10489412281510
0.444978988133081 0.647808622513277 2.81777516544251
-0.493730126531467 -0.732559782615504 0.185633259482397
1.44308031338930 -1.30716829650902 -0.233561272856939
-2.14204906722554 0.909242748091716 0.238904305445371
0.311183838501852 -0.334796181891154 -0.366135327362916
0.206584538097373 -0.263103137689546 -0.130036417399540
4.802658405738154E-002 -0.638290105575081 0.320758156221742
-1.03064988724048 0.533796533064435 0.804207208357628
1.99384768773514 1.81835879555565 -1.21478697706400
1.10187218921214 8.076901179317224E-002 -1.851197196131495E-002
-0.489461349420485 0.291809268266641 -0.420662462782491
0.422240067149201 -0.428970383238010 -0.737124123830180
0.285505189297968 0.745412573979174 -0.974511418054466
-1.02127468369541 -0.726798859946824 2.00107544549416
0.791503400259152 -1.41901069883163 -0.859956280410398
-0.858613926053050 1.24060134212971 0.254454788163072
0.893024929697849 -0.205770630267853 0.828941415372726
0.273833226750025 -1.17519843035820 -1.63473950778372
-0.840341623688633 0.845629929148615 2.242123877942031E-002
0.601202008318771 -0.612752803743124 1.16477409579810
-1.69886069952541 -0.173554911091559 -0.460133894468173
1.05801340773021 1.04319978865910 0.537221808321199
-0.899173190039151 -0.449138339340075 -0.547713732059986
-1.19764924711759 1.83047582659239 1.16125838515233
-1.05156972927851 6.038873267242512E-002 -1.15829506865956
-1.73190427607464 -0.779037636644486 -1.34041745577708
0.241379317093180 -0.869093128725847 0.850565185943023
-7.925014786767409E-003 -0.905778794808577 0.927175993244810
1.02432502404898 0.472749243721063 -1.82694405247082
-0.349519961191457 -0.769635326640087 0.310380616985501
-0.772881619343568 0.889497286214823 1.09588709937558
-0.239104623930888 -0.186772009719824 -0.910196279874409
1.21947765394014 0.634516202912910 -0.312471753379922
0.958295962204766 1.76003459480842 0.500710024737357
-1.25017997325730 0.939725112656469 0.703946096208031
0.147690647349085 0.117121935991187 -6.175535993689537E-002
-0.479656557044758 2.208801017848406E-002 0.616336962302390
1.20085191985234 1.02974518434469 -0.590014417024349
-0.699939316778865 6.473962643913143E-002 4.148314543792422E-002
1.02695887446826 -1.33298288196388 -0.621766307337649
-0.745822178795882 -1.74888359457541 0.559561990626814
-0.527999107445159 0.725515729507914 -0.122309553211981
-1.17737533189790 -5.823556579271091E-002 -1.00610369456220
-0.527477070764366 -0.500869116025995 0.233824374304261
0.152297947894433 -1.13951532408052 -0.552822283096556
-0.881407229716462 -0.455111961866823 8.097701651873354E-002
0.304644221647108 -0.342444276099489 0.130570493440980
-0.827474885022352 0.141776817467877 0.770432972242560
-0.252340484181675 -3.665589697636550E-002 0.374786678795428
-0.971677765786362 -0.296804509569313 1.04485470332634
1.79398348612299 -0.244724609552921 -0.659167664012720
1.01233604122747 -1.490436533351943E-002 0.185525596540605
1.75406053579514 0.646620117796357 -1.34729985137143
-0.212894111628913 -1.65328459231734 -1.63549872879952
0.968112492849887 0.822108508370881 2.87207103867654
0.713816275733078 0.337281333010575 0.421160583920631
-1.02910407875844 -1.79903425863859 0.845722676292765
-0.961550269848215 -1.26184297835942 -0.744050071876846
1.73442745003543 0.300099925761687 -0.813247834972065
-1.10117535099787 0.374433952914198 1.27343013469085
1.32750088399569 1.56804532110728 -1.50632067341277
-1.79575216976574 -1.63083756723361 -2.85127763343749
-0.391623927042986 -0.687999228624081 -1.36613231228562
0.694625169177629 0.197066446107420 0.273489668310642
0.857765825946696 0.441663363407509 0.405396589051620
-1.67582354178770 0.795099685219228 -0.740620270329490
0.246307234294692 0.873724190337571 -0.152963509546450
-0.726506965101476 0.728657897969065 -0.780705274918159
-0.751730451294991 0.666668558467777 0.526255366148419
-1.31904028033802 -0.658855657926081 0.131912271019310
2.58033222121505 2.14057559229687 0.413470739246666
9.273713565956712E-002 -0.415725646268516 1.724546214055689E-002
-0.374671048449453 -0.328520614504307 -0.306666668537647
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-7.89452738308271 -24.4654146943155 -44.8693507817106
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.58973892984676 -11.2929755825931 21.7039412026293
**************************************************
Configuration num. 596
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.130718912386559
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01063981682332 0.184239530948895 -5.694060123656223E-002
0.828336551709533 8.99376804286887 9.132995341685028E-002
6.315752653475459E-002 6.845266050601843E-002 10.6869921325074
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.74430024739632 3.96125759827696 10.5567155849578
1.45052801815654 1.78738675171141 1.26073709187030
3.72530948532597 3.80125510930227 2.53317728306553
1.55809157181277 1.70969557696663 3.96054554898733
4.08283343001840 4.06365007706164 5.13210420997114
1.56605920930612 1.80658056659917 6.54887190285994
3.72877065248180 3.88092888913193 7.84269083419033
1.42319676023063 1.93572204363778 9.21836745838622
4.53605558857808 8.73621099064611 10.4194832051587
1.96369724985735 6.10349837218550 1.20483804997257
4.04369416698215 8.22443778903829 2.54548555651015
1.94049305837680 6.09689210815060 3.88054055458834
4.66792717335272 8.73068834789871 5.07051223948091
1.99558298711998 6.14245950343492 6.44315834304055
4.08317099315346 8.25999270336857 7.77225861884500
1.99831112736628 6.29634160759678 9.21892299368866
8.74348189537493 4.47470403391228 10.4799449660144
5.86081939175026 2.11538589725782 1.23461762443304
8.14867736684904 3.93953289041880 2.47421650078605
5.91473932029993 1.85994220048527 3.86934418875666
8.76352656782882 4.26305319864250 5.08375145289272
5.74572874393805 1.77018820411804 6.45998266745256
8.05136005628960 3.89294536853612 7.75782092074949
5.94577600055763 1.84527311957993 9.19776211588504
9.43372843758285 8.83697203582371 10.5756678932231
5.73033467250747 6.04876935116962 0.858545448222608
9.12069232229580 8.83471429101616 2.55639940696481
6.95094654172692 6.63836136017863 3.51787582322513
9.14464029898421 8.80888488172542 5.11493077580197
6.08958657572882 6.07534201003743 6.14709265618123
8.84525918975900 8.81505637863115 7.94822449371051
6.72590165556786 6.68268920099413 8.88824649530843
0.600242015082346 0.834932730127140 5.22343542133404
2.74022316757041 4.56205112995174 1.19685877905945
4.28579961568465 2.83029033991933 1.18708370263397
2.28896157369397 2.49205903671503 10.5196787040246
0.663580488013512 0.942052824741879 2.57679135307583
3.02359335650219 4.70548884952998 3.91343724518976
4.56206743389014 3.00473218735671 3.86697728278861
2.37840647596272 2.56293468364668 2.52507436650728
0.603672782556848 1.00872091641088 10.6151192070795
3.04833777083744 4.76092557943345 6.50274975716817
4.41983614408463 2.94024552390445 6.44332863479269
2.25411296497318 2.53125247474670 5.17819558907273
0.726391433424460 1.20624818555304 7.93769541857537
2.84726374674464 4.66651140702776 9.24780280726618
4.38290218598482 2.91005379394085 9.29672876954261
2.34954265874457 2.72685003655999 7.87968147986882
1.00680217379876 5.18196376122535 5.07038418778124
2.73650666285289 0.341723635572033 1.19638902012968
4.85244586105085 7.54602517868142 1.11535590235552
2.82222979732881 6.82531726731843 10.5205039711703
1.02859272897126 5.60394703358877 2.53841943805088
2.75543297669272 0.383731257610728 3.76264972651220
5.24346063207798 7.79223693103360 3.74653144895452
2.94130647613369 6.93716587426482 2.56174795465810
0.888361833288725 5.43418743245968 10.5607086330349
2.80636317379466 0.397311907415270 6.53862944259773
5.00175306787906 7.62255894819275 6.35052700357506
2.79327906934335 6.79924567029136 5.17679437206340
1.06202475341763 5.49321380320101 7.88235902784080
2.65808647840264 0.257705645874842 9.12209932383555
5.14132923965293 7.67842942288094 9.01310504150025
2.96397908431698 6.94167482116986 7.74562976660389
5.04666750913292 0.924981470865433 5.07549026421369
7.64038875916688 4.81687070704421 1.06003947668146
9.19478879223199 3.22313505380286 1.06848454548871
6.71476572035991 2.54051025731409 10.5578928655784
5.38944657096734 1.08631335337927 2.42307555558242
7.80282837798525 5.08554476745356 3.74262031098747
9.13207484748221 3.16258653470832 3.77180331310017
6.69426771592400 2.92568465515576 2.56306672050927
5.11232451604179 0.738249684659832 10.3631710955179
7.69511169803564 4.90538982683697 6.32153881437039
9.28029127074759 3.38040909098749 6.58681237515120
6.61231526180434 2.64329766349165 5.21140731370702
5.22104575229265 0.866714277365253 7.85366871094831
7.79312761531490 5.06749530339999 9.06207571132586
9.12691484078977 3.26237654316482 9.19201471890271
6.68289065569639 2.83897625792524 7.91105633419138
5.31595837823087 5.12833160098327 5.17252011117567
7.81567807283684 8.44422599409522 0.468449556427626
1.03074655654996 7.81461458836780 1.29786518898593
6.84800743083438 6.62570193951767 10.4604372530588
6.13282652112863 5.80796361527746 2.43214040224863
7.45143396135698 0.668200279607958 3.91876103331514
0.905818792318391 7.67477123110659 3.84588649707311
7.71262655298063 7.80250932332085 2.62225245872478
5.06880769140744 4.98593792419568 10.6511564178659
7.38715161784016 0.489620807721455 6.39682922800002
9.28008800261435 7.30435133181937 5.98931498107791
7.14582957844874 6.95207814166513 5.12028179956483
6.02365722760650 5.86303522375466 7.68872176885870
7.56757708809834 0.822255872511219 9.10108896105975
0.808555949022484 7.61971306604710 9.39955915737994
7.79251537248628 7.57168813760832 8.08838849004437
6.98442525197347 8.75493023336037 7.775684987464861E-002
1.29803175892404 4.46032877445571 8.02236532987223
7.76774369511764 0.972584787816012 1.56807667471349
0.985254404700559 8.26600730413994 7.41671796412249
4.82264472766529 4.76089335843027 2.36516440863959
4.79207213508616 4.76837173577120 8.08324851938638
7.55078898462788 7.94716047512283 1.45394563221689
8.62491472706479 7.16612601105061 6.72173668416922
==================================================
Total energy (eV)
--------------------------------------------------
-741.003723509599
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.529906229733899E-002 -1.49753518394810 -0.410246482149122
2.080685400835905E-002 -0.605815152129327 -0.617600507608514
-1.05192896825431 0.313622571583382 -0.404304562332398
-2.01776833231002 -0.783590828369668 -3.55559695766386
-1.46637453207262 -0.328519683775963 0.839607802219351
-1.17867174506322 -0.772865990816374 2.00209036262886
-0.170840400700870 -1.97785994153815 1.62146363279907
-4.673770543924149E-003 -0.982436725730644 -5.693544512891988E-002
0.256372850088131 0.661485434754303 1.14366611776048
-1.65290391507382 0.381933683997910 0.459030676334593
-0.497323633669261 0.186771250042235 -1.05045858103092
-0.667728762839818 0.503106998048705 -1.41866303253561
-0.305366699296241 6.703453756920691E-002 1.03731564840683
-0.815681017935024 -1.16102473681131 -0.344048608932777
0.603993208772140 0.278102832514487 1.06283342905768
-1.34884888958213 -1.05209131822600 0.638934079526461
-1.03527855975167 -1.08190875576871 -5.983137889730712E-002
-1.46415324696479 0.430949151600736 0.925014313927036
-5.300765752468695E-002 -0.346969767798017 -2.05322532406691
1.78172459936336 0.366030534460286 -0.984687210509376
-0.543799330380799 1.20747328147743 0.663460869488553
1.85478393595245 0.439465983133141 1.09317878334524
-0.826522326121557 -0.184399044779522 0.858359976790569
-1.05136025434160 -0.767241236458584 -0.950441630117173
-0.357243894252610 0.639571685735950 -0.680723243538128
0.124760182443566 -1.44483187867629 0.749479206510067
1.44562081883374 1.03357795248617 0.843905939383736
0.313092279705854 0.219931569535333 0.651705985053920
0.869221585899929 0.966001673021117 2.07056868950937
2.54446484347794 1.89152169235861 -1.33839496587202
-0.885989291833164 2.02487875648513 1.04022083020281
2.551923028411033E-002 -0.968091868163426 -0.710629438969130
1.10040863233476 0.232396591976387 0.750817122827208
1.13902895753391 0.343340109057149 -0.476480958821307
1.82504476962144 -3.058914838217341E-002 -1.25919504870106
0.858540681989294 1.05310440450478 0.721789037052419
0.942080026194112 0.324283165103118 0.744221290941628
0.921108169551362 -0.622478174637136 -0.430001057555743
-0.464108032215610 -0.149878806361654 0.199442178050083
-1.13952387695153 -0.572734857268445 1.68740060234137
-4.859258334434584E-002 -0.722157870434170 -0.491650894247554
-3.776253694508105E-002 -0.226437407799516 -0.723892657687792
0.640043621553914 0.297322559078938 0.252005065198215
0.318134842598102 -6.045932103470328E-003 1.06182548633463
-0.456754244016831 -1.38392553255222 -1.79228387757932
-4.789296464201446E-002 1.33729774318138 -0.247507327433715
1.55459809425208 -0.244823121526741 -0.467636392227054
0.700878454204890 0.196363702468344 -0.460926195033015
0.335357627054619 5.083354063944739E-002 0.975111036716171
0.353270218351256 -0.213119668759522 -0.707134653625228
1.42039188092489 -0.564760666482818 -1.38426812079350
1.20260085035446 0.609630998264540 1.07388358128134
0.106776812426962 -0.608724785874755 -0.218746256447019
0.732940824972748 -1.24685361551195 1.31809212355788
-0.901641763625487 0.224205655747805 -0.604459995366220
0.760249383489880 -8.556967185759874E-002 0.216845163695098
1.14701627185854 1.37431026296026 -1.954463537260712E-002
-0.245728354423572 0.671694282630865 -1.60707212529758
0.610658275240658 -0.175124518920957 -0.430883865574617
-0.395550291224186 1.09159728352903 -0.292189234998608
1.00363398698599 -1.00353064073331 -0.390139019069575
0.347379219083163 -0.280408778053362 -0.189326968830711
0.171419327746457 1.794123847071534E-002 0.828723293371807
-1.69339336746267 0.410212121751825 1.19667226311107
-0.630779240123519 -1.66444074286887 0.494262787647612
0.528287110704954 -0.723864614435361 0.209635327108364
-6.665689070811852E-002 0.313834387329919 1.93679495084692
-0.345553186067379 0.148808622236003 0.437771920649319
-0.191198796292299 -1.27847306689096 0.620765254001546
1.29492231689974 -1.34630740948514 0.235295004070802
-0.793265986389934 1.19974853817944 0.734005965185148
1.77005170053110 0.693978441355003 -0.558913933674481
-0.863773744072005 -0.371049933436102 0.564809344079046
-0.378660203076220 -0.618697213669106 0.445219529885391
-0.492257156811071 -0.501942461255688 -1.63300341251618
-0.353047897857183 -0.627295590096396 0.433607624786188
1.02350786125774 2.13376301979602 -1.24599078191326
0.205871796666462 -0.851946005083741 -0.872740311348195
-0.529557563708275 2.00082025878795 -3.224250344062372E-002
0.666124133864021 0.321767859589433 -1.07698745527465
-0.981174764766905 -0.357660494995171 -0.638722362325951
1.49407441264621 -0.667256808664253 -0.670335667729588
-1.27385963531182 -1.411711200839918E-002 -5.638162097273111E-002
-0.381851130915097 1.38890227103696 0.461139745644433
-1.12769060818711 1.89734362040554 -1.11983600332384
-0.173542020863687 -0.372112282115011 -1.09663756220645
-1.30080144834052 1.93719001487073 0.956215555711764
-0.159483927322697 -1.51772301644840 0.282502133982201
-0.361273382462887 0.757631028794458 0.355425885861516
-0.566862437468089 0.280739823707108 -8.707749809325467E-002
1.84296459673407 -8.872458369870330E-002 -0.261360365878095
-1.93849852089751 0.235481340158135 8.764530966499644E-003
-0.161982183260048 0.307671090216647 0.872637929724595
-0.235005921582411 -0.720469952049363 0.564750400431724
0.742167751259581 0.334066031626389 0.209748608977635
-1.05235299486135 -0.671643556826190 -0.420694806573099
-1.04403262463353 0.914340284005501 -0.889138049535772
-0.335528264656629 2.00856898534541 -0.460574472177220
2.363785546713394E-002 -0.600254464477934 0.456402242973576
2.14348295652382 -0.218740278201577 -0.676471000151226
-1.46361126258004 -0.916056545424082 0.212270958426837
3.048465451587856E-002 -0.166511800606135 -0.254086080773855
0.350061066722894 -2.795456581011875E-003 -0.218281261733569
-0.167746792812124 -0.338304017475736 -0.164604717098071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.8612435353665 -32.9069787481980 -23.6843260944337
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.36404781583639 8.42966092455518 36.9323209489598
**************************************************
Configuration num. 597
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.130718912386559
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00062492441915 0.188955063755324 -5.577100739962056E-002
0.825992238625393 8.96848821274534 8.806372076466928E-002
6.299854127922443E-002 6.828034590917918E-002 10.6600899678999
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75765440129782 3.88347248303391 10.5876765321063
1.45415282590075 1.74127004826480 1.20644673463031
3.61368285278054 3.69653996921486 2.60495421119531
1.47217185471173 1.66277047982585 3.88970511840972
4.01478262476928 4.00315334644393 5.18889999727948
1.51380279310842 1.87787503015636 6.59315040097717
3.77239177603378 3.77282893120318 7.88680683864628
1.44316438802899 1.87758402537273 9.13545866977133
4.52396618745847 8.63921910341684 10.4976341549683
1.95350836868395 6.17022060139937 1.21641409943017
3.99151650933170 8.17224468631268 2.47173539286258
1.86724671175905 6.02534034415600 3.77359052824357
4.60112961031801 8.70979617382233 5.10271494658063
2.00719837512575 6.20739221910333 6.40778264066805
4.07967936077875 8.21191125279837 7.78140898557503
1.94014164360095 6.25300996906670 9.23325739083425
8.73753622635139 4.45232283604018 10.4131392321787
5.86418472386095 2.04319780442986 1.26310593265520
8.08065284215121 3.94340723315265 2.42690150068918
5.92255973025725 1.81912374193526 3.89662424533454
8.80264610393076 4.24314246277815 5.06611193384364
5.84611725115700 1.84639255379125 6.48654485768703
8.01374284852574 3.93696091106433 7.67883791057160
5.88463630809867 1.79595495169121 9.13491795805884
9.41036750903785 8.75908587964335 10.5716004966034
5.76678562460589 5.95074740122758 0.913802545850099
9.14157379689135 8.80460375802638 2.63875435982319
6.91077826656923 6.70352374058896 3.51290995586437
9.15985107473966 8.81939252724188 5.21316295050734
6.14194764148862 6.10133093453028 6.11362229469013
8.78352479712986 8.86666035581042 7.95132520523803
6.67394727117121 6.58875881312909 8.87601102586523
0.760608788349441 0.781371822969000 5.24760435960201
2.82046792737077 4.53943639750530 1.21597175427658
4.39570273901318 2.80102730404729 1.10606754889203
2.34806749461412 2.52367861141083 10.4708380427885
0.680036767095937 0.977626276577307 2.51587905562643
2.98064853472059 4.63484792625191 3.88291414549376
4.51610721477448 2.93207516069889 3.86451579144799
2.31238646767565 2.49683084556477 2.60826310014446
0.553912192474921 1.05042015905685 10.6138218107783
2.93802203461793 4.68390758873934 6.43235025393536
4.55565100798304 3.04583989419020 6.49616027351402
2.27945218417387 2.55924862112531 5.19227266374356
0.641474095830678 1.22930008661100 7.90442308922553
2.85819572695524 4.72637342938584 9.19990657519362
4.55291358149912 2.85438376365875 9.23816848079651
2.43609604578038 2.67508409631860 7.86621531259321
0.992016373414048 5.19338497078898 5.07201533768512
2.68197950838110 0.267173218158009 1.12212310807219
4.95799307450878 7.47977327991259 1.00564053499409
2.91677447153008 6.89702554858482 10.4782246617695
1.00568432739444 5.56979277732509 2.44460606940990
2.73121224180596 0.295368126646308 3.84591232401659
5.15898750427669 7.85982783065987 3.70537036332675
2.91984297715932 6.92204915137018 2.52615391724857
0.957362017815706 5.50907825654519 10.5305415529133
2.77364594142589 0.281524116687336 6.46200038300753
5.07379847947302 7.64625564214004 6.35439665119069
2.75060661276949 6.81429101849836 5.09712791054687
1.05882398246162 5.58130219225031 7.71676521605649
2.63627209986882 0.262097567350886 9.12638654699378
5.16501841714385 7.71472254749351 8.96862249749585
2.82018687638087 6.94505176407755 7.80168479825239
5.01961073039784 0.855572075859417 5.11099193063679
7.61249122927712 4.85424990263526 1.02845516992418
9.23081705659644 3.24415955474446 1.16517662950266
6.72467473105361 2.50966624205163 10.5705143464830
5.37280896771767 0.993726094120672 2.45162346700921
7.79376774099917 5.02411374064656 3.78126309743835
9.15684183422784 3.25952546811208 3.78935002723758
6.79648167727797 2.89779000905563 2.58173406108645
5.05697213125847 0.728429017001409 10.4087754247778
7.68392870935261 4.83348078184567 6.27445030740862
9.29502720288988 3.36770193547506 6.48497626047273
6.63128423931240 2.53820807225448 5.21327424931385
5.25362773334460 0.976580259093302 7.72381909722620
7.73747135452507 5.01622738140891 9.00987194940180
9.16020883447849 3.36967820080470 9.15433019684438
6.79815814457032 2.83200058975514 7.82233311841136
5.23197870412153 5.15965126923574 5.17900282106786
7.82169235101901 8.37876231654508 0.352692481128277
0.997086770961750 7.69895058558402 1.26546760800167
6.78726668363735 6.73062395980067 10.4438077937699
6.03107863923502 5.87427099174255 2.48832251476063
7.50865105392714 0.700596374718716 3.89181821896758
0.847122860320380 7.72954935375102 3.94676131034174
7.78253598373547 7.65210174424827 2.58120112705573
5.11168852202332 4.97624557347546 10.5392354486475
7.34180272140387 0.494477529308872 6.32848772672569
9.38123614318331 7.30350718662450 5.98499265106727
7.02073070471581 7.02039935521588 5.11572258093565
6.01154627269798 5.78475813305953 7.60281336444486
7.32499723622284 0.756343426460855 9.05739601912246
0.923489511854103 7.77175882381851 9.34178757963272
7.78933840535355 7.45868809264612 8.03199624032386
6.86622741006673 8.84043586856806 5.217804474985984E-002
1.25743268567446 4.60100860597519 7.49322635289121
7.68765285979178 0.897445820477716 1.53299046326104
1.04927209331788 8.34571573077395 7.37469943749739
4.61881611010623 4.59206227179691 2.39350280279332
4.71480947207870 4.84364847438868 8.12715773522269
7.53780058796653 7.76735286975125 1.15375123647430
8.54922132045716 7.11120491752437 6.45877125850726
==================================================
Total energy (eV)
--------------------------------------------------
-741.527228296301
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.494737363705232 0.785582137201819 -2.13310852922885
-7.333801780100552E-002 0.934860612453923 -0.201044079662125
-0.869486436561844 -0.465633113235334 -1.15190245621327
0.964730828471048 0.627163734343921 1.26340032363634
-1.10820139712036 1.15747293590161 -0.278470106452942
0.775346731538457 -1.41842346802402 -2.01938925621657
0.371677747874932 2.08084310628687 0.422417284427003
0.923825562201128 0.252203119945550 2.51663044141511
-0.993420573430408 0.672827494248148 -2.82835956675451
0.318302759478840 -0.494861682219998 -1.73534986159238
1.44546908994082 0.620065824833312 1.75498861147982
0.794153669081821 0.655619837153972 2.77342685006559
0.330693656779196 -0.161045008013699 1.27215252619041
-5.930538014614568E-002 -1.32511126564222 -1.02097278583381
-0.186369068889180 5.488972904825926E-002 -0.228018061548867
1.05036860338435 -0.273297284923131 -2.981589722257777E-002
-0.211126602699922 0.191267829734542 0.749130340416954
-0.135061772304016 0.247258348643891 0.670815761272856
1.58654662731320 0.220282764327998 2.466333558325887E-002
0.282301031406087 -0.872110956820085 -0.962514761539574
-1.12297350747191 2.33187636690073 -0.216021490863568
0.479958617573304 -0.314930027801614 -0.945463349403564
0.164090781565843 -0.390914142539255 1.45079262718011
0.769551296742065 -0.103001518921162 0.574458773082664
0.817372578585962 2.22794001388599 8.931956535760367E-002
0.691251537866605 -1.33000591282575 -1.98800377469362
-1.21772123323665 0.916763793510776 -0.873588110693173
-0.207151260267703 -0.745488827716089 1.13666613995280
1.35388721772456 1.70132925774793 -0.251558430488231
-1.21018991104661 0.154344637452960 -2.26041935451978
0.491111708202479 -2.30942666623671 -1.70902554327524
0.548826180012896 -4.626534221095049E-002 -1.82492908656415
-2.06808137972365 0.405633125209860 0.570813764232531
-0.562446846305848 0.768424605556474 -0.615462269352021
-0.612064503224480 -6.143936655514580E-002 1.12439337383393
-0.209888644723776 -0.118703869014629 0.632360576893370
-0.583993327870135 -1.75987024271562 1.22959156258933
-2.953552307698438E-002 0.449794398367406 -8.047096995434337E-002
0.463213515821690 -0.240494838351682 1.09806330825065
0.702670957767123 -5.192968713472947E-002 -1.22516021843668
-0.259868864769205 -1.12033095164195 -1.30759999685941
0.864008890337963 8.965791536300484E-002 0.836388717726402
0.226062330453166 -0.957703207736355 -0.136383676844297
-0.472367971253408 -1.33208413059606 0.147913975959156
-0.266869376338076 -0.420256149588006 -1.21751722376498
0.178449447599355 -1.21259486414997 1.04506077651907
-1.35970446003560 1.09868657256937 -7.076062324116797E-002
-0.804822657574126 -1.18118503977993 -1.872595662107813E-003
0.193445737021716 0.217349980852252 -0.263430295158789
0.519589619683206 0.120031566359296 0.337547423235894
-0.998125182055583 0.528938896131145 2.19825455097631
-0.680745496015156 -0.593131955688358 1.07267905293263
-0.363499384685511 -0.514116461565851 0.790948073287324
-2.13953997617727 1.09702879687406 -1.88327219195873
1.10352312540711 -1.78367053087796 -1.08878180610762
3.998825315673418E-002 -0.653058680829534 -2.628074610937724E-002
-1.20965566874508 -0.224190071652116 -0.434508582605602
-0.645646440235534 1.65035607023247 0.439627562095446
-7.449161040266987E-002 -1.48264597600784 0.459199572248183
4.484671815413889E-002 0.434811009154583 -0.445269072298602
-0.628219165227015 -1.93072318517272 0.832286893401209
0.616431845126170 0.144919314899994 -5.406270477074002E-003
7.373553418402545E-002 -0.445485812922590 0.767667860186131
1.10530704874856 1.51452220700128 -0.324968601441870
0.736544979016298 0.458902227347043 0.120497945734024
0.498118548006428 -0.794615813497971 2.795494645607691E-002
-0.788964166477876 1.44228659484952 -0.183129024315068
-0.389885709042547 -0.452653169929894 -0.457383072976030
0.662223203189400 0.515102640620242 0.164672897753013
-4.350426706924970E-002 0.492205870168300 -0.945243908291161
6.269054213714546E-002 -1.91382444338789 -0.676555305893181
-1.03016167184306 -0.895471825241305 -0.926825802780539
0.271830001418196 -0.733750848001956 -2.483630177414827E-002
-0.286093311553431 0.572247130106638 -0.261732109584543
-0.407505417452431 -0.431884188049381 0.512448617434990
0.501917690322856 1.37831901352012 -0.379017336132454
-6.878303273079441E-002 0.241751050321664 1.41759846077801
1.550912905965806E-002 0.532695836408157 0.331275097340272
0.862624063374064 -0.297521142612526 -0.412588901974643
-0.498030941500643 -0.620819708683281 -0.581112489901779
-0.451226410736557 -0.312249206086246 -0.307609604671730
-1.64718675941307 0.300834892716746 0.104732690245834
-0.662846939048847 0.947980585518420 0.858690459465180
-0.265196104056366 -1.13349728648120 0.354367433682136
-1.11109717856492 -0.166084136070028 -0.689946830319860
-0.241084719605994 -0.575452552494355 -0.163410685835434
0.471632725638628 0.127924895218555 -1.62346775586554
0.516652416004122 0.272000387241045 -0.508778223442826
-0.786759257299168 0.172165242755396 1.23982968724869
-0.216677139902774 9.642925395262697E-002 1.56309553582166
0.279793152533311 1.02498022782417 -0.324373043894258
1.08254276925552 0.507634446887946 -0.932905078622360
0.176061105153523 0.449293516161623 3.34746239311999
1.01425682376342 0.602934471804002 0.871727767970465
-0.129217044893291 -1.02299841634751 -0.155938208933024
-0.126654314501746 0.573689973826691 -9.211101507578276E-002
0.597243520126524 0.131866047039217 -0.127015166867184
-0.237450791209678 0.887246843657948 1.00898492166569
0.588652155418102 -0.884714426221810 0.831582664977685
-0.491011367608208 0.350528913384381 0.142615951087784
1.58734608227150 1.08520314384597 -0.268947145647659
-0.634861515782555 -0.963867383040794 -0.551140255870445
1.25584542988958 0.691394740655178 0.194560196107066
-7.043950665725512E-002 -0.669760958184287 0.969216814939442
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.8039337307446 -6.64547707568295 18.5134836643643
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.689905995199345 -18.1013229045763 14.6015462616113
**************************************************
Configuration num. 598
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.130718912386559
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.97818565430202 0.187668306754614 -4.998614405931053E-002
0.825379975814289 8.96206784505289 8.406266668323514E-002
6.289240177673533E-002 6.816530765912795E-002 10.6421299227512
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.77575185612427 3.94088116055398 10.4901944409881
1.49917452311602 1.78211726298679 1.19307672862616
3.69108643883524 3.66849159897718 2.51074689888867
1.45605931565257 1.66851183554569 3.90876146981821
3.94522312922721 4.06020498636761 5.12387885376326
1.49490528570557 1.77317733226233 6.54459703645449
3.70096506128449 3.78488102482198 7.84023929830679
1.46731031206416 1.94497544267935 9.20317526333994
4.45044606654661 8.63660115258598 10.3500557568132
1.92687674810507 6.13279466570015 1.18237112417442
4.07206452618879 8.16983621388251 2.47732995074542
1.92992853562475 6.02780437111443 3.79374784073856
4.63696992363724 8.66413445735335 5.12173065844897
1.99871443556247 6.20738013219389 6.36482157490996
4.11957494823745 8.21576033741406 7.75544768782087
2.01890344722649 6.26074351788926 9.22857284893344
8.70445034868157 4.48506309997936 10.5011992381389
5.84123314327298 2.02728032464665 1.24367942007644
8.16593845278233 3.89923544045372 2.44426111994479
5.99580076427483 1.78119738701701 3.77902135529816
8.69254067096957 4.37191089605727 5.05716151160464
5.90569369527342 1.92165081097731 6.42967857280505
7.98528176196390 4.00039829043481 7.77807946160783
5.88295249816071 1.75466490683300 9.18996365021180
9.41976684072623 8.83044504756779 10.5103558661900
5.82338683371292 5.86258103903205 0.913395610638839
9.15747093530984 8.82775707539400 2.57127279478457
6.81679612330882 6.72562450289670 3.52477594854486
9.11236696856253 8.95861826213457 5.15734339030599
6.17812249318251 6.02619297985810 6.01908491611329
8.66422594968179 8.80631099060400 7.87549535795880
6.65537260303736 6.55377862740867 8.84960265902959
0.612014462631729 0.795505004135001 5.31971738709546
2.88270162618598 4.60344478412822 1.20997409964814
4.35859141882563 2.77218766056343 1.07230800554477
2.37853712587359 2.51733971637806 10.4900853302115
0.703516930413315 0.904198866769317 2.57006961727083
2.96508846817693 4.62425604426639 3.79923077900437
4.50167301344442 2.87186098812085 3.97225568363086
2.30355446913639 2.43153910455595 2.57622413069697
0.603747705194728 1.03264445510724 10.4627694335009
2.90081298178911 4.63959783031052 6.34859531446692
4.60175791639291 3.08800548067702 6.44166662068011
2.25289504467463 2.34969371170162 5.18724927047492
0.641239629970286 1.28255791676693 7.82231024265460
2.87014172856457 4.67997760755707 9.24393076136340
4.47928644362323 3.00161658647671 9.22465439883705
2.41503975428005 2.59325496828325 7.89874809386471
0.942246681441604 5.25853503432898 5.06407001991521
2.56306877392100 0.270204990260928 1.11910751707806
4.85536523833289 7.50885401128660 1.12222330950072
2.86679317891720 6.87886723257872 10.5592349445704
0.981715939688736 5.59511291241779 2.49085103869602
2.72634393927734 0.195118573545906 3.74183439825604
5.21147112214825 7.62145963468998 3.67128512246481
2.90758715846090 6.85614674115169 2.55963225415321
0.881464228100348 5.54032037834822 10.5337353882803
2.82503900897679 0.326039922292027 6.50379927107820
5.08171101982872 7.52558698468347 6.38700375570621
2.69743679050376 6.89104204652373 5.05469895527399
0.937532875658327 5.39994326578157 7.75436873362162
2.70770334607576 0.364891332480487 9.05480311779360
5.08976147455194 7.58325613660906 9.06261265257337
2.89481598147197 6.97927586485199 7.81633203658697
5.01005738537622 0.824295497877452 5.06161672903369
7.54641662849404 4.77570563108933 1.04658734671379
9.21891364857276 3.29609914280741 1.22591392743402
6.72188363600540 2.42527211434925 10.5315204667646
5.43850489222714 0.961885067586136 2.45082731900383
7.70292585577244 5.10710357247067 3.65767959708027
9.17221518527122 3.18590819099395 3.79384530677524
6.80960210220988 2.78745030953573 2.52865225439471
5.06828388461528 0.726861752012824 10.3514032100530
7.57651413864797 4.92609369468156 6.26581326591339
9.22285085058278 3.38460062088479 6.44767740966038
6.72360581263171 2.60488740011336 5.12037635604604
5.20301756665432 1.04706515391809 7.82281124693288
7.65220669346559 5.04667710239471 9.03108886527714
9.20077401658611 3.46733661466388 9.22643004264692
6.84561434191745 2.82179416387672 7.69022109300576
5.14809932791712 5.17798431958487 5.07708809990718
7.91542880955481 8.29494827039441 0.390591077223811
0.964062114834644 7.76048198018657 1.29026083103347
6.81515677305072 6.66110453015463 10.3791801937322
5.98088552927929 5.86744821998352 2.43771823311836
7.38818893296109 0.651714054014505 3.83896298519188
0.846202671866235 7.78404253415598 3.92501595042174
7.86651607476476 7.57039648956925 2.57109537260270
5.00827453661663 5.03044078948132 10.5521342351120
7.17576842176186 0.515234428276967 6.38356204678681
9.38488604572738 7.44046662865062 6.04845550394170
7.18245144616710 7.02056553549809 5.08352326199579
5.91090673270677 5.80499513334760 7.62898388610225
7.33393795193353 0.714427045497226 9.03880057591464
1.01244368074661 7.71248455508669 9.28878423048247
7.70852297184733 7.46988567891144 8.07495965789907
6.95186677985463 8.84465199142861 7.662789663525597E-002
1.17555528106166 4.43607699447106 7.68629207891064
7.74246527216180 0.928720181913403 1.69758166095775
1.03197504037721 8.47103534200666 7.56991016576691
4.73133927402842 4.43341223291118 2.55185757577873
4.47064456074196 5.00476641859597 7.84864002472019
7.74419732298323 7.80242532652936 1.32433237391635
8.55204244662512 7.07350961041216 6.51149874586084
==================================================
Total energy (eV)
--------------------------------------------------
-740.825082940672
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.227689111913218 -0.208149567231073 0.148633509287326
-0.411752618816221 -1.79703991684818 1.44346071363485
-3.66589451683485 -2.08813714236050 0.878628873841182
0.259049457615915 -0.652264223934444 -0.844767665452535
0.752138247701435 -1.09890648230231 -9.136853380315002E-002
2.681217798773522E-002 0.195675364781747 0.214779167741187
1.04709656869943 0.739923392097574 -0.376148191449604
-1.16692688439491 -1.50299806844434 -2.62379806143349
0.663511746432656 -0.540932781709210 2.54803814579415
-0.383548241268095 0.502961359582876 1.82978248866246
-1.63494959020190 -1.08094997873466 0.126106024354615
-0.576433581012240 1.53238234745597 -0.331483073404067
-0.103333363000119 -0.362993399181114 -0.240871310938160
-1.46787954328731 -1.63320666300585 0.435618888768863
0.654587662449863 -0.364793981772293 0.809507674804609
-0.972188563944876 7.465585980135288E-002 0.209134235504355
0.412918437843698 0.487828083446689 -1.21763062581343
-0.414360165103352 -0.307376838415899 0.582620654070880
-0.569030007445383 0.563783232408078 0.911185926571194
-3.957008683494362E-002 0.624161774742744 3.16227892517582
-0.428809762077941 -0.950170917708264 -0.331941908223434
-0.211857441759896 -1.11608755628656 0.605962923390622
0.841492513545690 -1.30176561661466 -1.67503770085401
-0.324008360867920 0.197271596341729 -1.39041755017693
1.32048208574250 -1.08391996549719 -1.77145268084534
0.485283905721576 1.30919437175942 -3.57848578644080
0.241994742660767 -1.53246036835746 1.23104527020863
0.445714560430596 0.314778073726025 -1.80276385235934
-0.281381784850009 -2.00215977457312 0.571828740318794
-1.06221320353028 0.188592123199615 1.65298301817981
0.227078234843048 -1.02309679001767 -0.348419686738670
-0.628038369827046 -0.512526038136540 -1.76941935359935
0.349714195700021 0.869931471840762 -0.585246104944716
-0.473106591509641 -0.700971004966138 -0.471380005878759
0.157843196601086 0.161875691300633 1.01662137766403
-0.283228612814718 0.690302417664228 0.660307012236349
-0.731679410122708 9.374983590974208E-002 -0.144132422773839
-5.480922882388916E-002 -0.318992524485449 0.820153839736442
-0.353818360670999 0.180852455407202 -1.71783727697460
1.82495529235038 1.44381676024533 -0.545907368647092
-4.636512654420181E-002 0.817139860571573 0.825587381976241
-0.741567630931275 0.797425323734843 0.638868304638702
-0.709303553233523 -0.509227119243537 0.414260080005099
0.928341989652604 1.01913519913194 -4.275468170359017E-002
-6.986491917361318E-002 0.103784939776151 2.82492394676625
-1.57303365485875 0.870885900096743 -0.123599795896167
1.39341960995352 -0.815643383114580 -0.350565624087105
0.901758516542781 1.36877295085773 -1.29457277329678
0.643297225543752 0.585427947412627 -0.277724490453520
1.64488404752374 4.626247454791212E-002 -0.473080046448501
1.15626928873650 0.407854835138376 -1.96347432327026
0.494801978774546 -0.258578365976477 -0.951962422170220
-0.231101192695151 -1.09408970935779 -0.277057700562655
0.239967585377616 0.495137804344257 1.21783396698924
0.217340733209375 1.47678976621670 1.46097812679371
0.824508229679463 0.689126678423549 -0.522049414798674
-9.270829365351105E-002 -0.401828764748594 0.102540742485618
-0.540443534237632 0.406050000336534 -1.16000718847880
-0.734383750314171 1.15629987212940 -1.18888672438523
1.05363361014877 -0.479363769739579 1.25411384970425
1.88552342673519 1.60644033256752 0.145262851533774
2.837553372628750E-002 -0.830302117675050 -0.157190898301120
-0.789443683283969 1.21250395961184 -0.640734660775407
-1.22180838890319 -0.853719274910100 -1.13973623111623
1.33882427387726 0.525485035502690 0.369924122291688
-0.283226850958541 -0.464595770704501 0.325413177178847
0.336926503235240 -8.494731493427064E-002 -1.18003005940190
1.053300791382045E-002 0.695920475393140 7.185548940874197E-002
-1.21164382638564 -0.368458020421097 -1.73762905010934
2.05371570315579 -2.67646543002004 1.06507787084838
-1.69363885885820 1.54516559134136 0.243509914239162
0.273631246802977 1.16878398705084 -0.973435717533066
-0.330359949286540 -1.13255947044276 0.893877620393991
0.461434940560203 -0.195738451981172 0.172883676897582
-0.728537635425412 0.865453278507907 0.171339421397093
-0.701736830314657 -0.208504076170944 -0.418327707663737
0.398990266976314 0.696487704614917 -1.40288353041852
0.600102432726563 -0.677663516988438 0.510281076106962
6.079183557987118E-003 -0.763245057927272 -0.698030526476578
-0.559551692110905 -0.162762264407282 1.28842661902549
1.29161752741160 1.20618796544108 0.341527460455052
-3.84412263983064 2.27998343464889 -1.44650170909948
0.730106532637197 0.674317909112960 -0.115910572711618
-1.08937763375008 -0.294185220085587 3.75836914817392
-0.465431380572283 -0.374245239745058 1.05721393501051
0.102578978468068 0.215794817611386 0.602554969476875
-8.510717971717847E-002 0.805324758713602 -0.429161960031778
-1.27723271149142 8.029615253641299E-003 -0.105749709655250
1.04541778925473 0.458076382898964 0.872753802111678
0.746603480620644 2.372534072704337E-002 -0.872968005149695
-0.176279708836517 -0.569093935718869 0.973942280541522
-1.49982939300531 -0.415832531914471 0.620503789171592
0.879280949129887 -5.249488667807252E-002 -0.601009341879436
1.02532670610392 0.918216725306341 1.43956130186461
-0.797773653366711 -0.411227782484543 1.93260347559162
0.432235283577915 0.327780726052635 -1.07007836550905
1.21029784142019 -1.19457339255768 0.426202369625776
0.377427196657075 0.459156393646210 2.095691578416330E-002
-0.401568415566127 3.684885578620720E-002 -1.10761866479060
-0.302588671993778 0.114956137118568 -0.988700611970586
3.38833548967710 2.41417775769922 -0.585672415897210
-0.332764173216250 -1.05213790472506 0.171519069726171
-3.823112692383580E-002 -0.410503028604381 0.523035670452407
1.21957677018131 0.258910050507388 -0.468128707577609
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.01750222109198 -11.6889624742816 43.8704241414561
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.6519668945554 -7.41661083885694 28.1971635476208
**************************************************
Configuration num. 599
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.130718912386559
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96202854514776 0.192537883134272 -3.346030461891613E-002
0.825719587935357 8.96599742367790 7.990972564115977E-002
6.289245214843674E-002 6.816536225399859E-002 10.6421384462322
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78760674804764 3.87657041356870 10.4681797538771
1.54890155337301 1.74123230701005 1.25783981373349
3.74662884320092 3.68890412412519 2.50993012490101
1.46328990783400 1.60033518790499 3.88068196181107
4.00816546152189 4.01519178356773 5.07650623659252
1.51887756787570 1.79385858863233 6.56476725592704
3.67181205152309 3.88072670411994 7.78153404503312
1.49062861119285 1.96555467926662 9.13842495605062
4.51163494929280 8.63091758638546 10.4687102717756
1.91326377408175 6.16359798783650 1.23285209452615
4.02318608517222 8.18527780077550 2.49734253861422
1.92018387829895 6.12117599621570 3.80398836453090
4.62851453064250 8.64914307354826 5.10797622941596
2.00267068344368 6.12896269016217 6.37579534807995
4.08523668563895 8.20806720867522 7.73201110971838
2.01580437556398 6.22497677081091 9.29322293903056
8.68797164566057 4.49647419577360 10.5416847395025
5.83640441063727 1.99789188717607 1.21688744318253
8.16806118614099 3.85100979402938 2.48291487168869
6.02639246755351 1.76045084715428 3.86629241245999
8.63261071481404 4.40722871846166 5.04279320497677
5.92691136907401 1.83037706269075 6.45542909974281
8.03239739777223 3.95466452461421 7.78067930052400
5.91533055597855 1.74286186120094 9.15695182681267
9.48318445246657 8.82047513799409 10.5091722647948
5.82702254180794 5.90482542631445 0.843571225334994
9.14815537017814 8.76950973321513 2.59074742277092
6.75006442771183 6.81385738400433 3.47906542785823
9.11478263421128 8.91355790875019 5.25772255524565
6.10154214109253 5.98755130154496 6.09032694382528
8.65142233804958 8.77454224226105 7.94888649796614
6.60925041858568 6.55740475223596 8.87842937683156
0.559763510389010 0.877118518018435 5.33122136664819
2.87008963665141 4.59452099108749 1.16497163651848
4.36781561558819 2.73712164223631 1.15896510394220
2.32028422675322 2.60420697301913 10.5044448320369
0.589054400717652 0.982772366340531 2.61616627184565
2.97879333497841 4.57025512515467 3.87029473579394
4.43225878269251 2.80535345483707 3.85731856866496
2.41955421748906 2.48110079463997 2.50684958551375
0.556568246098001 1.06011594755039 10.5020182404944
2.84321117212426 4.69663359133709 6.38570653610972
4.49244719759537 3.03693563271075 6.38226605814849
2.29747118725291 2.31276146380912 5.17623976237982
0.656234660568457 1.29140664099557 7.93852882231119
2.84017302008791 4.74364768415429 9.24308000341147
4.54675361900131 3.02848917573112 9.20056955699452
2.39361629733575 2.72090699913537 7.84161389358594
0.946975287271076 5.37458676353611 5.05094105818444
2.59978072668923 0.257714828648196 1.10585622970326
4.84347614919663 7.50045806343275 1.07703063282825
2.84494153940792 6.86051875725696 10.5661545292899
0.988647175706187 5.54162202420507 2.50669103285889
2.76806561913845 0.329911216787148 3.80231678084683
5.21981743101133 7.72254313944615 3.74767298521666
2.96943929041885 6.83707136855334 2.59327517232190
0.808381234269458 5.55523815224376 10.6040900982770
2.83926532157559 0.378340711327817 6.47039983541018
5.05171611646529 7.57065560631816 6.35744755392226
2.81012019169040 6.88242011299729 5.08949797967555
1.09431064286984 5.48245051158055 7.77244948672254
2.79107239184209 0.312611142808869 9.00685884548017
5.00211263793638 7.55228529559509 9.09695420450373
2.85994987024926 6.86189058498691 7.67908173975790
5.12440361611716 0.759365231384202 5.09579011400286
7.55898182711809 4.76459269264332 1.09749806871578
9.20320164940212 3.23507275665989 1.16894291211628
6.74942244144543 2.43430631957594 10.4770729506652
5.42436957291951 0.944643713525401 2.42667744913579
7.73308717523053 4.98577852411792 3.74616062890436
9.05811425325397 3.22585482962222 3.83678686974564
6.82041618537938 2.80178563686480 2.40907617473846
5.06107616954945 0.689337515939689 10.5299731548724
7.54513229406826 4.99542987305931 6.32997053321832
9.16197252098261 3.41335991803209 6.47003743391782
6.78078494462650 2.58454976966894 5.13522745256826
5.17349694429402 1.04233837222811 7.75410519582473
7.68049452919082 5.01418586645060 9.08441966640020
9.15437599938775 3.40251063856495 9.13903037513358
6.73915009161340 2.80649268944664 7.76920136413486
5.21641189896480 5.18307591595428 5.01043072493361
7.85511489412629 8.32319034952835 0.374289148780247
1.03980715154436 7.83016905655280 1.30946418731174
6.77012735122320 6.69030648633871 10.4459628872040
6.00423971760307 5.86098884470177 2.45754690545032
7.36415020601952 0.586165243055044 3.86670154008664
0.858832756581560 7.84317198395898 3.93191325085491
7.79163050424391 7.65897077852932 2.57070414727754
4.98112533452436 5.00843574650817 10.5510572839665
7.25469846971920 0.569799492161178 6.41492487761063
9.34812164750608 7.49035292819363 6.10987483035235
7.12719149473840 6.94367044281856 5.06012366992580
5.99843029446012 5.78741212299580 7.68496295187897
7.47328834087742 0.775029003965301 9.15078190907603
0.875393949223360 7.64456807476908 9.37256212590793
7.65417298908560 7.49128651594306 7.97905118956759
7.05161547976853 8.78826502116901 10.5225725421575
1.43057166990097 4.53078893630731 7.80246426388850
7.63443027938852 0.815198847591149 1.62785268968801
1.01920708970294 8.48185998349201 7.65636718371191
4.85184831612435 4.46989167057987 2.63234815839197
4.62923556191102 4.92475743765561 7.92110504138133
7.64160958055861 7.77870450901510 1.25365121556506
8.76757891262603 7.19466745027489 6.85115501526788
==================================================
Total energy (eV)
--------------------------------------------------
-740.903866002260
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.879015086655338 0.140590673212742 1.08595074032931
-1.68291564613536 0.462429725423964 -1.14377207956140
-2.39174268037396 -0.373134427399781 0.285706296442199
0.960113222049108 2.22889376312362 1.84688863231730
-0.285107175423760 -0.598701658171756 4.113637882563259E-002
-0.730279465356118 -0.139094602071097 -0.539187644533136
1.54716082851314 -0.407960426503956 -0.137491090618169
-0.603457622466555 -0.295976332686868 1.53743697012792
-0.495340237498615 0.529108660677969 -1.67450263188434
-0.154329159799273 -1.41063880819531 0.427087649938633
0.566986485110779 -0.604485859207761 0.372714111353003
-3.181719167035064E-002 -0.350404262921799 0.989245107782319
0.615105587558916 1.35298132454197 0.897901058787237
-0.773404872510790 0.823113174596401 -1.41768075569474
-9.433676245175589E-002 -0.511934864340979 0.817902766636788
-1.72870040237672 0.629444228267911 -1.55387260354370
0.187815568640449 -1.59226957636876 -1.92432501667424
0.857634163434915 -0.789324612307806 0.387513628992119
-0.805649695076090 0.518063398219697 -0.271888978847591
-0.756932088535891 -0.514898378329967 -1.29737424020673
0.346229098786432 -0.111435779934706 0.929720818231437
-0.191853055860615 0.578963520836151 -0.820065595159006
-0.296676305147939 -1.15007725283948 -0.705296755971356
-0.286269192292326 1.27937484896049 -0.576008115944412
-2.39130542187659 1.22317947008162 1.14893738989913
-1.74068821931530 -2.01158278163569 2.65506128267895
-2.38713615888818 1.58444406720812 0.390761367219497
1.03743833802296 -0.281306766995052 1.03207555007299
-0.862701950104721 0.519770045583222 -1.70462581589282
1.60412732204425 1.65953460287039 -1.07840013397419
-0.186962103542902 1.36381318618055 0.549457334500482
1.15591228645879 0.504299524515669 0.149983517039190
0.452943450857844 -0.286097457913478 -0.353656756454105
1.282576744822759E-002 -0.146537235391854 0.569897501510854
-0.310204342840036 1.31997615486619 -1.39812748853640
0.492453818422498 -0.760916456507175 -0.643564249259989
1.36687544712669 -0.343417445326812 -1.23200841249318
-0.935080627241050 1.14673741405260 -0.643043742467292
1.81888523943924 -0.245773453116649 1.05022786260032
-1.72411663442326 -1.01769807051485 0.801596982011118
1.94358397428095 0.556462476523522 0.551151807113249
2.09166220899591 -1.75111285392428 -0.230027917191725
0.676122400125794 -0.247185211965925 0.733059374225271
-0.481146274624628 1.30060006355216 -0.250243404483779
0.726359488151652 -0.621979566231639 -2.02287415253840
0.124231771222860 -1.01233693105226 -0.212864832532029
-0.238642649796037 -1.17326510702560 -0.359907846169062
0.374315938665682 -7.053951408150411E-002 -0.220653842592772
-0.438400527515420 -0.904065886989635 0.413269857553128
0.510660547949891 0.308213318046085 0.641920198490146
0.713221277316595 -0.394557519174229 0.904019812844569
0.410933955313692 0.513217579555530 -0.134439126747994
0.651836656135374 0.706650565004526 0.209726844512185
-0.527123350488456 -1.34285950294241 -1.07080161568449
-0.965105678368884 0.563919248218367 -1.07721313693202
0.113980143671982 1.05292694568915 -0.757483956757653
1.26176407672188 0.167245340562995 -0.584451728307182
-0.690552604944307 -0.437517499665857 1.301483399785888E-002
1.531195784526447E-002 -0.601025024873532 0.458070861656897
-0.680745103431237 -0.431829671728931 0.497331913377454
-0.828270426165339 -0.599442169175118 0.921559761693995
-0.804001872305872 0.458693198364250 1.40336659722675
1.21214722443491 6.858515923046611E-002 -0.953246609779595
0.966995938584957 2.69571379184377 1.94922728881468
-2.622619436876481E-002 0.733610715586787 0.462678943557963
-0.539802586272227 0.279727647498185 1.387590191709435E-002
4.389736806041043E-002 0.724965711078253 0.422895617756285
-1.46033021878048 0.575628122392457 1.32093946709041
-0.353962317126549 4.460134092237935E-002 0.293279351392869
-0.193086075614140 0.211217786152556 -1.05191124072030
1.61488067689533 -1.00295149127711 -3.701837462184360E-002
-0.212156702237554 -5.580146527594076E-002 1.20080960765613
-8.354932906538746E-003 0.282859962114720 -2.17607901285903
1.68098403837443 -1.71296088375061 -4.601501461478327E-002
-0.241542460615876 0.523461136982334 5.703569374112283E-003
-1.77972996678985 0.105650295253136 0.487005804377660
0.863153950176785 -0.393558115444817 1.24279319681154
-2.545552244629553E-002 0.562182285335703 0.142233198560618
0.225902600873441 0.972474264706453 0.917866117104145
0.781041134952192 0.404635386106106 0.278836600117570
-0.749750631950734 -0.465443830034997 0.997179251279985
-0.290053283813077 1.12576087403554 -2.00062457545228
0.440404385316132 -0.835705941686539 0.309210910910022
1.17566918829458 0.798660824725220 -1.15165654132334
-1.07898541021748 0.386957190831500 -1.89198735441188
0.562846438754892 0.423213370123483 1.36757708981317
1.68630407400254 -1.64996190450181 0.320252314959208
-0.395054478473649 -1.19505805551815 -0.410079875127741
1.90988262245185 1.24019879230121 1.00108206770161
0.194247086441689 -0.374570120087335 0.893279898763497
1.62680603432557 -1.06487813320956 0.112838195572159
-1.41197680945920 8.788314784888104E-002 0.679533082105203
-1.84195614187609 -0.404338674347225 -1.42370924136762
-0.693042258468600 -0.671591439952855 -1.40157271997029
1.28427978062698 -2.31362681665432 -0.752234876505924
-0.739273596944166 -0.398184797995953 0.909573170513004
1.27019716015020 -0.571316128124773 1.66422259933430
-0.841427909057792 0.732423866974489 -4.063227177701351E-003
0.564349422094538 -0.258818335297846 -2.009991734685343E-002
0.600926547360172 -4.638899705698719E-002 -1.09028816383192
1.13156247651673 1.19427854350371 -0.823236736991138
-0.703971548316487 -0.497128011030079 -0.216207940199855
0.271309782059479 0.429252455788060 0.317823701034920
-0.763223171933563 -0.648917216025614 -0.524026240680791
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.538407595346318 18.9552038051093 24.8437675052385
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.39310445426569 3.44294677874065 16.5702642728669
**************************************************
Configuration num. 600
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.128072703298398
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95236828709495 0.205288812865805 7.582295470926459E-003
0.826336777024498 8.97279243597187 7.835481688356380E-002
6.300260435994139E-002 6.828474963903117E-002 10.6607774886761
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75069357321265 3.90190018350579 10.5381557736188
1.44939917546137 1.74722107504783 1.21614284244749
3.58422109683001 3.71030665075929 2.51239736963198
1.46859111675238 1.72551193965972 3.89811857128529
3.99236065790709 4.00314242274566 5.13564062904727
1.53224814970573 1.85279454287321 6.55925661813043
3.75822846780985 3.85763474623432 7.83995716151374
1.55862091179204 1.89779106689413 9.12785900292943
4.48333385077901 8.64332597768716 10.5036314543854
1.89549097443641 6.10448885195964 1.27082092681631
4.04148347608918 8.20547051393336 2.56979116697775
1.91791581368878 6.14914190378583 3.90478668390475
4.68658692741168 8.79503735239079 5.21749679970016
1.99056297881593 6.10053104678989 6.41616825885925
3.99436319818753 8.24121242420881 7.82592866862389
1.84190648799398 6.27330935757228 9.26203213044402
8.68516471275216 4.43909679796567 10.4701287042552
5.81622862647369 1.94722176141215 1.25869590859094
8.08971291705990 3.95855277277874 2.45259461992997
6.00667823077974 1.77697588105224 3.86605020355060
8.62454105935977 4.35715598742290 5.17447732857128
5.91238617411611 1.82911413836019 6.47523121471328
7.97099286754187 3.87659813390243 7.84777112330964
5.86996041908614 1.86271389805093 9.13539192992192
9.42409376296821 8.89459815700638 10.6467787307912
5.77958313355271 5.91851572499726 0.897931717696413
9.12324645930154 8.88148930491242 2.70501866880004
6.78751708102586 6.75137667192171 3.52204953108090
9.16956604997020 8.91176000145869 5.23984102040877
6.14331123184086 6.11775890376401 6.17651709285655
8.60457897955289 8.86102601387326 8.01890933562075
6.59484427523572 6.62251519517766 8.90698672127254
0.694059778843916 0.792583437618574 5.26637809924560
2.80856382066466 4.56686952731651 1.17512832807650
4.29590174068651 2.80679138768631 1.15068734988569
2.28265461786783 2.60430307178428 10.4912172951478
0.738905025957803 0.942307410651514 2.59755626164845
2.97734284490602 4.65543427288403 3.94390484662102
4.57652872147616 2.85083677052544 3.86872879945693
2.28591969348525 2.50747842020341 2.58052146838428
0.638405997591092 1.00014331690205 10.6064251163880
2.97870618867742 4.66769421374805 6.47922562991682
4.54706559944631 2.94924221884034 6.47876627491521
2.26126133616201 2.55451936938137 5.18906304442316
0.665364867439170 1.28707701789123 7.85413746287264
2.84901066833894 4.71120229773458 9.23791153478756
4.52218639433893 2.90910007346869 9.23423826514430
2.37954890187381 2.76666232812959 7.78173969303162
0.862147265758853 5.29809320510945 5.18389424944009
2.61991113315643 0.337805989540151 1.15102894667758
4.88771668157214 7.45718355148121 1.08098110924436
2.77947741985951 6.89225176192836 10.5492527992227
1.03234771513375 5.52767596192365 2.61281531054797
2.75145752853378 0.247272714623602 3.83798595126920
5.30941330007625 7.78130449756981 3.69412895627672
2.91470429657579 6.91176379919681 2.62373094742269
0.881756757600301 5.46201345059270 10.5278152458934
2.83008077489038 0.373378846655968 6.54428672544276
5.09601521264412 7.59517423062039 6.43009411595154
2.75275047896105 6.85142947278273 5.14278009256581
1.00443093377222 5.45861986764135 7.89288779951591
2.75879670676876 0.434346605113277 9.11693429423205
4.97327847711311 7.66901212275369 9.09903021647222
2.73032938517640 7.08755991144599 7.90054813980636
5.18632724776849 0.852498424904890 5.18911535456090
7.52804551478360 4.80292462709113 1.08586768291379
9.11872177624371 3.25257281563606 1.13053279512550
6.68195732146059 2.46496374541413 10.5996857464047
5.40749931194875 0.937398898655983 2.46574747115790
7.65100947327562 4.99905551229479 3.79998378253736
9.13460180839679 3.21637741314434 3.82385751647227
6.73641744060748 2.83156089529416 2.56500450922246
5.02175851445472 0.752756466404919 10.4244731013011
7.64992538896847 4.95562496803653 6.41757242552294
9.08833538925448 3.27731998537710 6.50597480725632
6.61634373220300 2.68241271245658 5.21894804593486
5.33007085069595 0.992767314979408 7.81553228028073
7.68220823464602 5.02292346318585 9.09709511206244
9.21237704564252 3.42406097576372 9.15344645169137
6.73196315520485 2.84609678220144 7.83293092707316
5.26165542268399 5.14452677769777 5.28402128430552
7.81934231817950 8.47038584234395 0.456719951071183
1.00980263596706 7.84708865132530 1.36035416543458
6.85627421732270 6.75734552294064 10.5082203525078
5.92931910063861 5.93377478826283 2.51136201945784
7.37079150506488 0.554379989974414 4.01928655176888
0.937226821017764 7.75593073544217 3.82715539751618
7.84795774210111 7.64880617522525 2.65239588632975
5.06486662531939 4.99178891137514 10.6243418359892
7.25953140614038 0.557416625935951 6.44146641987409
9.40424006871698 7.45767223713018 6.09781368886788
7.07528011780180 6.95978146719979 5.10393405520344
5.95737708445535 5.81809310119132 7.71536312261969
7.41052079642490 0.888270057259284 9.16233574053319
0.789073257860252 7.66403880388606 9.41185071278104
7.63203369750301 7.60931646346073 8.13471954524681
6.92079491584922 9.02630852549303 10.6802131343027
1.24315963798672 4.45962699400681 7.91915149805942
7.78058748258823 0.884066833052852 1.81490818149995
0.891565807450720 8.41559244253718 7.54191720886512
4.63894156218435 4.59258354847184 2.54788451995766
4.74353320980391 4.78519763930765 8.12490841226796
7.77250412530082 7.74663325767043 1.41032407133164
8.72175579227501 7.16370436714382 6.77636286913956
==================================================
Total energy (eV)
--------------------------------------------------
-742.231763590553
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.159167581574372 0.183790002037485 -1.19650371189935
8.780912889885407E-002 0.199891709519600 3.714511321821203E-002
0.226846536658256 -0.616219763295919 1.22916764819289
0.109991637407137 0.681969396220627 0.739782234584366
1.81940147065926 -0.630069288599796 0.509525298800225
-0.920168164162569 1.950752348257945E-002 -0.896624254594036
-7.431867593393461E-002 -1.21449225519415 0.365365518496436
-0.668741180593765 -0.510342043486376 -2.641151502430433E-002
-0.427021732462745 0.547324622979610 -0.162685025629435
0.226512431374407 1.01950334670373 -0.520739680492207
0.161685229927987 -1.04157049812317 -0.697465542838988
-0.722559143053907 -0.240528774037819 -1.47288508699106
0.492340403439203 -1.07674571535539 -0.700685320825760
-0.926854518415751 -9.716291086690837E-002 0.369233728496675
0.744219431507963 -0.169405486883786 0.735547434699098
0.953225698110533 0.259816422624409 1.34809044381719
-0.738683951891210 0.320154399918071 0.312515937191058
-1.30411210440337 1.49801071794422 0.349873704141261
-0.183742565108014 -0.958774416508419 1.35261284707228
-0.110465549562318 1.54081057630829 0.584890613716115
-0.551981065908229 -1.07123063141091 -1.60321355076537
0.353110187469307 0.388881583725452 0.119051498247986
1.36622123943249 0.917898993783671 -1.32091418165664
1.10327013787479 -0.485696018180943 1.19882340700855
-1.72852242842123 -1.49310556715231 -0.478039220818775
1.62565382161728 0.806234219201172 0.627394409674559
0.615177341106861 -2.07677629939988 -0.281553170557118
0.867726220216784 0.476103962995314 1.03807108133282
0.430004156899662 -0.585994749289431 1.74917348468748
0.371477795745956 -0.246765469724672 -1.39084890682540
3.028890303583235E-002 1.50464189046954 0.542568742203355
1.15258048741549 0.416027510022439 1.98988778695103
0.165763696230628 0.834393748134562 -1.092662974126373E-002
-0.756440865339298 0.744999393048143 0.299843973786198
1.12684046180811 -0.774620975491117 4.474228293803185E-002
0.694415892912933 -0.230429823990972 0.353244546810412
-0.950593850963615 -0.651351679770728 3.574554053487349E-002
-0.263856690984005 -0.128425692904226 -0.427048697845865
-1.80047877602490 1.11665911343250 0.400264309086797
1.02920517494483 0.700287815649582 -0.664160290828760
0.413585418326581 1.12641617146966 -1.31997766646514
-0.159565510742550 1.41695451341887 -0.130703690570375
-1.05861953141994 0.885643547918417 0.113935820303504
-8.767636605566700E-002 -1.33162165565442 -0.101699802659474
1.10893580795849 -1.12385634896508 0.926969003828678
0.496264628634086 -0.184636306150123 2.092349030159227E-002
-1.23350196976038 0.733671034437845 0.326796494913697
0.402251731266328 -0.705498092461758 1.12369471547803
2.10680069516251 -0.208619120779088 -0.570966398841334
2.10271760792916 -1.37141858739208 0.382558282460750
-1.04385125014907 1.77510092742585 0.236099277352162
6.601885626545076E-002 -0.426719355997742 0.641552585370272
-0.261664268140347 -0.253922134458610 -1.10536016299507
0.302443296696406 0.759776246894378 0.941265335822580
-1.29858643563978 1.29655271333746 1.15987932769157
1.05492050758189 0.103959331960742 -0.711779441808622
-0.401928069519296 5.974088085297596E-002 0.936114606542532
-0.180645680505310 0.792906963465523 -1.13565270181710
-1.31233232583236 0.931432136525953 -0.130326080993562
0.408175890729877 -1.676720474010721E-002 1.92370508469723
0.924383004724772 -6.436351776833858E-002 -1.33771745635741
-0.959442964240307 -3.839122201519191E-002 -5.607610495638737E-002
1.27549687453375 -0.683069210060465 -0.109393827417551
3.422840222849719E-002 -0.751496224019016 -1.83237361246576
-1.73144564690010 -1.13672387738709 -0.608375590525711
8.188593675963475E-002 0.113490183712331 -0.306694327028893
0.299409333183482 0.215512965453550 1.02398064064086
-0.402395908885075 0.753289696400903 -0.152375984346492
-0.174655296070689 -0.474184684751821 0.220497157914017
1.23603027041698 -0.524349511850020 -0.460877473698625
-1.08821805775514 0.914284187691114 0.555988678002941
0.814219608088195 -0.108879548490489 -0.793674441264582
0.301078350528909 -0.669559891821497 0.289591040424647
-0.675792870728649 0.129102127464133 0.891674773201996
0.116482593566576 0.779982265869907 -0.185827155962367
1.00373674197641 -0.516779120594163 -1.00564326672654
-0.906426119810476 -0.257502657378125 -0.112945131969199
-5.642937740086404E-002 -0.257007371507418 0.279922072604358
-0.537428985490346 -0.193949074428221 0.335065612984473
-0.493099189322934 -0.258271679731018 0.333172505218627
-1.75313759231829 -0.888302707018187 -0.912286875761382
-0.718549419927026 1.13544130667956 0.189117139329501
-0.104583885539698 -0.791199849525780 -0.389255551809840
-1.44287342146716 -1.00460268758689 -0.974634679265356
-0.757589984919046 -1.49517619090612 -2.41145634269839
-0.145017131756426 1.28395791149325 -1.16983628000535
0.181828358990078 0.323882354689979 2.76619398699127
-0.789804267155229 -0.984659854798566 -1.00563100015590
-0.843726790401437 -0.629269961308203 -0.399158106837775
0.888794022013816 5.806426844015775E-002 -0.181929295077514
0.190066633059113 -0.458217676314857 0.887597818933783
0.201276392668968 0.662823965256091 0.845137001931317
-0.485965336835521 0.359133956091512 0.697270530541442
0.682784588331716 -0.266833263793136 -0.171136289556214
0.227154804007001 -0.299281640152016 0.328265610526477
-1.50958505271239 -1.99431901694190 -0.465528112826444
1.09414806956548 -1.06019896216518 0.976133843011665
-0.168304160570474 1.21771165087343 0.239888979630792
-1.17323930322844 1.45505428430896 -1.44225367676030
1.41281925808943 -4.150379087447618E-002 -0.463058389752375
1.00231318016070 0.778865222561275 -0.511663959135402
0.155722488303506 0.205706783673205 -0.394260076419412
-0.500269040565446 1.15925589168727 -0.293870154120097
9.387950713447338E-002 0.176092785325740 -0.770862821835478
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.9487242787677 -3.64445931753622 16.4759651651533
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.7041069478024 2.04255467391498 14.8253815949854
**************************************************
Configuration num. 601
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.128072703298398
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95499368785838 0.227598181317077 4.885929961940955E-002
0.825622811652303 8.96561433902832 6.834723943603985E-002
6.309695888256615E-002 6.838701485521126E-002 10.6767433774035
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.69538895805911 3.95081989911803 10.5459252162756
1.47297613131472 1.80464991137782 1.18971049794244
3.61629733786641 3.69894887169980 2.57504536692139
1.44485556749334 1.76845475171836 3.95902389124494
4.01393718505155 4.04715396285888 5.29177758249354
1.46670162638022 1.86784198898159 6.52391173605347
3.83531740211633 3.78159339426381 7.92076337041591
1.60203703610115 1.80661657177274 9.12375925392907
4.42913574945983 8.72239366779666 10.5265493432642
1.89058237536920 6.08323191360222 1.21802494312343
3.95845092188620 8.18444953772065 2.57295986816683
1.86970063076417 6.12975705157533 3.89361120526357
4.64381640392267 8.77181728621387 5.18041595143334
1.93830061140066 6.05208018419577 6.49414912613521
3.99813113094517 8.18504493195077 7.79356045556972
1.84576348241504 6.23570562048472 9.30141158861317
8.65606057069971 4.43635119030539 10.4947531378385
5.72442656188886 1.98792059709000 1.29195751693064
8.05125185635424 4.01066085349766 2.49273390304981
5.96646636719337 1.90114682557543 3.89561275122976
8.65598504303070 4.33300348423002 5.16805229358064
5.95531018259679 1.81046533133601 6.45460246763237
8.00513598360462 4.04184485704418 7.79550501089220
5.89278038971271 1.91942615251038 9.25745856855071
9.38627547045635 8.91350165291361 10.6803917950214
5.83516790182816 5.88987414509609 0.922701482425681
9.13778317536110 8.92017633756696 2.67206044808114
6.79623166536163 6.72397008766425 3.52772476655223
9.24994689953052 8.91228376815677 5.27785683333858
6.15050947367426 6.14472343248073 6.19363389956613
8.64264004069260 8.87736974381172 8.02589746909457
6.57817778945951 6.70426114771125 9.00712080481113
0.724693600376517 0.872296597223534 5.20559458712092
2.75911600255504 4.63676813343394 1.20107877653586
4.31683291905712 2.76403087180739 1.18888989983865
2.31050697430955 2.54882286995320 10.5204511624899
0.723153284559030 0.872489015874886 2.65008357080061
2.96260380386617 4.69211896006244 3.96965514692497
4.47587595370925 2.92016684475780 3.93979723894568
2.29648902021031 2.55309434277318 2.57415367152508
0.725271758820331 1.02373541385653 10.5193591513768
3.09281827607651 4.85499475280472 6.53891330984272
4.52711447393325 2.94592977996350 6.50869314916785
2.28597644429714 2.52174787737219 5.22289508997897
0.701626993709199 1.26873349858293 7.89357801379561
2.82397010956137 4.72802020318285 9.28489385985781
4.45543192497741 2.97044831441631 9.35382278935029
2.41084218152727 2.73454408362638 7.79260234334169
0.977292017936072 5.20723768724835 5.20379156376009
2.67426203267245 0.317943562149819 1.20284514674300
4.87735147186814 7.53715252526744 1.20649271401295
2.76117458195221 6.84307771447446 10.5665858912172
1.05285511010618 5.51995617052768 2.60452260132473
2.72781875287620 0.331156934765814 3.88832315089248
5.19851021791194 7.80961960761628 3.79585906905609
2.94233174810181 6.86696824003507 2.60917512075521
0.878222698801335 5.39392884310741 10.5341664004938
2.83196790279043 0.416909620903283 6.51108588552752
5.08673049079100 7.68728309878791 6.41350201178217
2.66554645936479 6.87392600966435 5.17958292864616
1.03866624868267 5.39329765351534 7.82196490503015
2.69695472027428 0.409215141045996 9.14914908655039
4.93124678767326 7.67622914252711 9.12588187786364
2.60649263817763 7.03842153451395 7.83964286480224
5.17138679914698 0.836020457307342 5.15687029889633
7.52003481557820 4.82562927266150 1.05205713222099
9.08574582175231 3.29436369439689 1.18524054193175
6.53194996808426 2.61576509235553 10.6615492859536
5.33803540016915 0.933649540979103 2.56505209335527
7.68162600391518 4.99460647395056 3.82788321138649
9.11690123775774 3.27588443219818 3.87808360093019
6.80879659066902 2.81009677640230 2.54495489920228
4.99068325024450 0.792757486891619 10.5039086772532
7.52719154193087 5.00215409296932 6.38472971595176
9.05428526786366 3.33627495562070 6.54467704252576
6.67333043481468 2.73766177117521 5.16990032312507
5.22952367832770 0.961767165535980 7.84673393473612
7.66626683593085 5.09152368934708 9.15512669253939
9.13075118572379 3.46935582854170 9.20878813460030
6.66703573495128 2.94930826931164 7.95608189132895
5.24893741480652 5.10491358943820 5.33052415902980
7.80865776895482 8.50840909103607 0.482972201590628
1.02421902406192 7.81074131502984 1.33477709209820
6.73485142580062 6.76930618973351 10.5257992106454
5.97527984486180 5.88100239323003 2.46489118454613
7.37979040398238 0.749376955127416 3.98324708895153
0.844076784342410 7.75755413677886 3.96127123289622
7.84494606685536 7.50612102256890 2.62363333377239
5.07069596745323 4.96617064590320 10.7010647003406
7.34924939455728 0.610278353595914 6.42429623938405
9.43969993806351 7.45834401405517 6.18781430869107
7.09467185252712 7.06436286195527 5.13871552140959
5.94584370778048 5.94251985020834 7.79076921258295
7.47255594017622 0.962613866023651 9.17009271737325
0.789474525846074 7.60346330283450 9.41969749888045
7.56891376986695 7.64169904590573 8.18184965173567
7.02476776433292 8.95635747910360 0.237226070171468
1.30861857154481 4.48798728320298 8.08119574668802
7.60771194445422 1.01795066011287 1.72448891204679
1.02244451807727 8.33333657359643 7.44346621561778
4.66463273739658 4.59789915551659 2.47292913208797
4.71687900462727 4.80437584396001 8.10332741127304
7.55004509110723 7.75386001393122 1.70478114948479
8.57578742873696 7.11773987475782 6.51640659960322
==================================================
Total energy (eV)
--------------------------------------------------
-741.492595916778
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.772438437559719 0.181175207283817 1.27561799997939
-0.490284071179558 -0.942526321090156 1.43138793135153
-0.478495315973759 0.748895800347448 1.17594126485299
1.38061473737292 0.180547383029478 -2.47507380208424
-0.994500097728857 -4.073196463267254E-002 -2.34637986780948
0.993989177883817 -0.578365133384106 1.31158521676579
-1.26772035716178 -0.374519397399003 -0.435650274046412
-0.337930472796181 0.913975561589672 0.899616378491241
1.71432316273357 -0.676368904772724 0.990654656130371
-3.473895147317929E-002 0.887899044351888 1.05793597380455
1.47940245446521 -4.725091988158459E-002 0.167470926719670
1.88894672401590 -0.124851117654433 0.562661507232348
0.448569349726478 0.529605357779610 -0.324320395006432
0.634671512143885 1.47679131865260 -2.34681167152629
9.521570169959200E-002 0.895785434290545 -0.245236299292811
0.503023339722051 0.465089461818761 0.234645738533428
-0.765319047085735 0.413381275421605 -0.103860031859114
-0.117312672983028 -1.20371002883474 1.35966110264851
0.399647498333656 -1.76943337274692 -0.567844509773389
-0.213632867002570 -0.989659594603102 -0.662404649695692
-0.886694922193972 0.592682774658589 -0.699215840114997
-1.21379363431581 8.096368207703677E-002 1.51694347873089
-1.65178363528027 -1.18062005218388 2.01738755541049
-0.456698002679819 -1.47124218047213 -1.51786200223913
0.116473026124355 -0.389250658362958 -1.36855245388766
-0.796148429355875 0.227703087853673 -1.19706974014750
-0.184851865715332 0.706625466475457 1.05141765179092
-1.89525847504534 -0.544331862799507 3.33873474756893
-1.95587763992528 1.53094533347441 -0.333967085778564
-0.942863973861166 -0.119772173785445 0.146017804769181
1.03588563467090 -0.246652612587088 0.429097854345616
0.137527751634273 -0.400758044131207 -1.87663545960551
-1.71052129844674 -0.624055448466700 2.03545956785545
1.16135339900199 -1.91612509560981 -0.235477641177098
-2.28371402347858 1.79180857455506 0.344970742831177
1.04610287572304 1.28381880222518 -0.291116492776606
-8.234015895884729E-002 1.16618572333578 -1.20000111688727
0.859275318451968 -0.801767910665658 -0.102621010336807
0.362242378523481 0.149915135066577 0.283626713946774
-0.628707088326855 -0.510958559992311 -0.175919663867766
-1.73370633059967 -1.01687777852457 0.481365958393978
0.209224758723717 -1.96731483390316 0.437106568799625
-0.121822645393285 0.330120418526099 0.209224587176041
-0.454388765494524 0.470263946623333 -8.987179138069318E-002
-9.880629288882878E-002 -0.982499036505567 -1.44249484337186
0.413228232798800 -0.241028857236888 -0.633228129411904
-0.226498749077254 -0.730447879937116 -1.16949541828867
-4.606446371529094E-002 -5.808272759086831E-002 0.968568020844066
-1.06795286648883 -0.559133777137433 -0.344400126296056
-0.475085313612044 0.762855899535434 -0.119683893489693
-5.821633513838199E-002 0.253760360798709 -1.53317665449885
0.605219617202898 0.447891462929378 0.354405580260016
-1.59727942113493 -1.854354462618996E-002 -1.36751971076373
-5.515285372586027E-002 7.308466661359224E-002 -0.525743521512673
0.235452797977507 -0.937484489739702 -0.506749766317869
-0.675039192192558 0.317345725641068 4.068879697428215E-002
-0.418287091301768 0.857363084998449 0.798516745002913
-0.805346103581302 -0.291880569886689 0.419121188678558
-0.696967400678744 -1.46767430795505 0.712651532793152
0.296044947965727 -0.109529004544759 1.29019461080457
-1.13036252997776 0.569186387675605 0.836846515324735
-0.491711742051716 -7.708813983365871E-002 -0.497354158464524
0.722215893168396 -0.373593898436636 0.284159749267023
2.19713197145931 0.814825632699519 -0.181187799164530
-0.397067665971452 0.548479120972309 0.365413214628887
-0.395731103892857 0.411514315222446 0.851002557902639
0.937760434644201 -0.481283128439381 0.881176527056008
1.47960111138356 -0.100788518114052 -0.536609645488622
0.748031128693154 1.43395602695955 -1.08897232634837
0.189505555202810 1.12131493832529 -0.141738673972919
-0.133910168972368 -0.156696327445999 0.155460501178000
-0.786084061566196 0.644670626437577 -7.472213824246561E-002
0.107844699879540 -6.634361456441774E-002 -0.225832767478146
1.88684940730990 -0.752848594113860 0.404402899162882
7.501076868256373E-002 0.477406547592540 -0.152778296137035
-0.201353210389138 -0.402164634573980 1.36375581452802
1.74660188483528 2.00739165710037 0.179798747243249
-1.828063975400061E-002 0.333475818941155 -0.646259944019766
0.939427946559473 -1.15481017467727 -0.663151212042829
0.984802991233058 5.364793877034157E-002 -1.28539432689567
0.812311368074770 1.57646605987031 -0.481587678322349
2.33002916938650 -1.49195801053933 1.09658048084182
-0.948492439875462 0.253045927218869 -0.229594676632452
0.564691925704515 0.847524001587436 1.85484908146605
1.216827574572518E-002 -6.345546383414445E-002 2.10955267466289
2.15938385899490 -2.03806767641727 -1.715242477240029E-002
-0.254331165795762 2.709092495278731E-002 -2.14765689564122
1.22876953003293 1.34635032725403 0.297188454403218
-1.27874981623066 -0.318133951346632 -0.354786213883939
0.174248793249252 -1.328505398197435E-002 0.884505036173078
-0.632051763411409 -1.01890952551190 0.194183186514914
-0.210020368817948 -0.542112354642880 -0.477268650511673
-0.852573737458380 -0.332680436941092 -1.72251611522828
0.237486472354497 -0.523104194232400 0.449365660556800
-0.613262212495042 0.758681033745906 0.540658602119164
0.967760589928189 0.793716860560854 -0.958570131808107
-2.43778126333024 0.931764471742598 -1.24503270570502
0.296744001202574 -0.823468694931231 -0.136845268471341
0.988437877425600 -0.926649258691159 0.265303981350872
-1.01528590432805 1.10343714150460 1.18573119271010
0.563134350785623 0.473881629686295 -0.255580668740316
0.738399243558586 0.392658203575407 -5.299181891021713E-002
-0.156633400995258 0.399132534716929 -1.73015456289422
4.172996769754578E-003 -5.059204739983134E-002 -5.730160439178915E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.1730777316653 -9.57831195114284 14.6285775186885
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.586095006078931E-002 -0.761826953296597 1.53635370356249
**************************************************
Configuration num. 602
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.128072703298398
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96007260937367 0.242009704757929 7.906396438089250E-002
0.824499972283109 8.95422168904599 5.440437181765706E-002
6.321776306962498E-002 6.851794727860118E-002 10.6971848586888
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.70922428158645 3.95766294846430 10.6143807403158
1.37949250401252 1.76844421927040 1.22988255723006
3.69763291581244 3.79308216632143 2.66409643644047
1.53763005023357 1.73333078447064 3.85787520766253
3.98725497485249 4.12938114811890 5.24008237834628
1.43494446804049 1.87625869829260 6.59041364891954
3.78329028103852 3.81918748232074 7.92842554902448
1.60190133940840 1.88644142180046 9.20992192420020
4.50750314492386 8.67277492779748 10.5818517791289
1.90714623955097 6.17726302424598 1.25255040472209
4.06947078376277 8.22085481446162 2.56242367257610
1.91025734264522 6.10547591672844 3.87376096983671
4.66512311565635 8.72449983780045 5.18373520045689
1.93963638257834 6.13171145730511 6.45316100013838
3.99791531651124 8.25122869644901 7.78725939415925
1.80190307127672 6.23610638673143 9.33128971761168
8.64764357721239 4.44713767036822 10.6050417237438
5.74080314178292 2.06210154488087 1.31702588435857
8.08413894442939 3.98900976766692 2.54390697251274
6.00466302757209 1.88052262079506 3.88586286865781
8.58085299935857 4.34132290356749 5.12130252888070
5.89810255615271 1.91806520463086 6.48626165473845
7.93840369256412 4.09024868231114 7.79100076148470
5.84206754148983 1.93567487991654 9.25452950167765
9.34939819451725 8.95614866772969 10.6442856663487
5.79593965478213 5.91205668281271 0.918333049543184
9.09451275842074 8.88448245392643 2.69469188293523
6.75387906140583 6.72200647166948 3.57616336766281
9.20555062530764 8.98696887914063 5.29061570570767
6.10355737190574 6.14691960908156 6.16941078836769
8.70260747403605 8.91048436656851 8.06166935782688
6.55764579080897 6.75578692052525 8.98555173432219
0.615750596364201 0.871388971154750 5.33672964787136
2.80003287133552 4.56580950603891 1.23589016077602
4.26801769743499 2.89099679517722 1.19197085298638
2.31958321974775 2.53679984693454 10.5771722288715
0.600187913449514 0.981030116115704 2.59979220392736
2.98955289807250 4.66885621514273 3.92700767383957
4.57976599118254 2.99683493731795 4.05699188587795
2.24480922662229 2.52823860748481 2.55366651560183
0.633920017033152 1.03181659961095 10.5549347171893
3.09918441100298 4.78472328053022 6.59272041254652
4.60189688184096 3.07532899122389 6.50006258249809
2.29548096651038 2.47379914387311 5.24293491278022
0.732258233575984 1.23468180822755 7.90451082586357
2.84711475052473 4.75517078972019 9.27036349251643
4.41852680097494 2.88014026907003 9.36424372880785
2.42536287856197 2.79810388355099 7.95296938281464
0.968020474552682 5.11155003949429 5.14550733987110
2.65675047226194 0.343669855999869 1.20344837319079
4.88124933375043 7.47477195865228 1.08377198018699
2.79595888017252 6.91525958537479 10.6242992670551
1.00560538479952 5.58432411291362 2.50943071564388
2.71584003635181 0.325727150214752 3.93683975616741
5.20892030986768 7.76447477919309 3.80684246171420
2.95854624980420 6.88899976343639 2.57032128704080
0.820656372919780 5.49097490273918 10.6083837746586
2.82559340992019 0.451769930509350 6.48081784500613
4.92426127424316 7.59204010204548 6.49530952278495
2.68730648286060 6.86478058302951 5.24440608244950
1.02113278541041 5.43622494465730 7.82298225139114
2.74047760355496 0.404445827987594 9.14039285709115
5.05949555818616 7.69321938647270 9.13126874062714
2.66959131924015 7.08428687557565 7.82408423708742
5.18414106801427 0.833454832873014 5.16729439535862
7.51134594345915 4.87626953791890 1.11494680100471
9.08915454516496 3.28240537402096 1.35133782507840
6.61311973647880 2.65677407974090 10.6945510168532
5.40900981075328 1.10801828991441 2.53888305146507
7.68774232075548 5.11268225429367 3.78429889933460
9.05096839388557 3.27314284027341 3.92324080554398
6.75550128137680 2.87394882554700 2.55457734355874
5.04832586300875 0.819303147686526 10.6061443125495
7.56301606214333 5.00092810509136 6.33145220185971
9.08210501424540 3.40671494414557 6.61093948501347
6.71063752262986 2.66907786321939 5.19356477479523
5.29841963544960 1.12667185556732 7.85810178055025
7.61745317786490 5.14856106661863 9.21955750293319
9.12902456978286 3.48133992023394 9.23899633443124
6.66308739217255 3.02463904805519 7.98322055334379
5.28642017880229 5.17869715800964 5.22741542590803
7.78384006931447 8.47501907461662 0.505622818262222
0.866270690851739 7.83906440113591 1.27072936947372
6.67499015907697 6.90369751664926 10.5567214490569
5.93305255809279 5.79537045973896 2.49565706565495
7.51699820654946 0.697175956326197 3.98777870096662
0.878053980131065 7.74209579182476 3.90009528539691
7.78432549133090 7.56054927102458 2.55876590137709
5.05866407409575 4.92175328518557 10.6613757198396
7.41088415810354 0.680985087078651 6.49531024015123
9.39410815696556 7.32000361238399 6.28938891529047
7.03052671305095 7.00032917352666 5.16212515319761
5.85392494485095 5.99452374832484 7.76635087676153
7.48742083254918 0.903869329904766 9.29149064400235
9.64441458454388 7.81194327816783 9.52168785399861
7.55188034831821 7.70665400878042 8.17047736373508
7.01747973297934 8.74487989291440 0.141684699807081
1.36958237663242 4.53730739854105 7.81960722578741
7.66480945211349 1.06640933056086 1.71087577845527
1.06508888278572 8.45831495961907 7.52825775380655
4.82755197845451 4.60689715650759 2.54244111390575
4.83479527632993 4.77179420621193 8.16292205932266
7.68461618687010 7.91583251589357 1.37806126318537
8.73242837785921 7.16592977322583 6.91040251022454
==================================================
Total energy (eV)
--------------------------------------------------
-741.247946497995
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.258376281708864E-002 -0.473119751515255 -0.719438579606444
0.662623921682700 -3.218125560158187E-002 -0.112403321831902
-0.566087093571319 -1.13061025012105 -2.36062150658076
-0.703082861040712 1.754566086747006E-002 2.35095502847082
1.12724896640569 -1.18366101274723 0.679721907875189
1.02572294563765 9.132348634296322E-002 -1.12533810555732
1.43247534326888 0.820529155779112 1.02062805845571
-1.30541356517528 -0.376501288599478 -1.14044033587165
0.319557725443503 0.927249812175095 -1.86418526719977
0.115648343008901 -0.402642511446745 -0.640562230121070
-1.04419074429458 -0.905224585314965 -0.772653489642125
-0.912021435321273 0.514347110904028 0.152272253341419
-0.224872776119480 1.24819139955779 1.52916776297629
-0.861466047458710 -0.627215741092893 1.20011278877330
-0.482323461544131 0.142799142160318 1.48191735113387
1.51238259479598 0.375847750074941 0.335898170396443
-0.657295801446531 0.778366443647446 -1.63293166076442
-0.192278720300485 1.52437686308318 -2.61804726738758
-0.900182447738300 -0.223978583408459 -0.392600526039410
0.468067142610169 0.544653616762287 1.10005019499578
0.632351092780174 0.847788685177236 1.01631586119761
0.261476479745888 -8.495143203654604E-002 0.897392642401689
4.502287494902408E-002 -0.657252296161768 2.47607163853894
0.891317222290809 0.206219139593773 0.949144707611119
-0.982701984237359 -0.249701731556053 -0.159726048647428
0.404452888049634 -0.664303320254456 -1.79466884568230
-0.649260009106716 -7.239413834198928E-002 -0.471833338898724
0.767349267339853 -0.425275849806267 -1.54790052232699
-0.330987366179227 -1.92379293420964 1.01478854300099
-0.173830405553075 -0.228001032156371 2.42905129525178
-0.329170918593392 -0.348497925169106 5.812169154075908E-002
0.314358412736035 -1.25600904593002 -0.131487043125379
1.54602389261621 1.06137468965580 -0.701221413887097
-0.703648986404741 1.72520358081966 0.296666231962409
1.17440333993032 -1.65183184346356 1.39334564894165
-0.308941980328106 0.773501224639068 0.689363566851588
1.21873429234516 -0.678955042634239 2.893933269257144E-002
-0.367895577589231 0.796591291645178 0.950674259831516
-1.14277808881829 -0.371753350036649 -1.62442731729865
1.51648288821111 0.592281082706460 0.684323220531405
0.222213612326250 0.205364697701715 0.255048721434880
-1.08538780614742 0.529941013777456 -1.18890063002777
-0.890496542976931 -0.319611685117352 0.167404502094119
-0.871097770670562 0.608000289319318 -0.685105600150324
0.677240346140037 0.370522132114336 1.33117394462328
-1.262908175285709E-002 0.266965906737027 0.881598008739849
-0.582865210803659 0.772599527140501 -0.286949857647600
-1.13643155858717 -1.35873515236624 -1.53276104617575
0.747158135665651 0.918273900122020 -0.733807842924870
0.756067264952614 -0.710357318168767 0.605971711701015
-0.995778862231091 1.20506400664495 2.21162205903401
-0.716998920615778 -0.366049749571716 -0.839308685602425
-1.908709504681142E-002 -0.183741047844453 1.31130465941912
0.327566403849280 -0.556959108078987 -1.77202257900517
-0.231605685563402 0.104277321760565 -0.850964615401696
0.100952869044826 0.803075662007415 0.682359844633304
0.327166672489171 -0.590240864958428 0.207014698553972
-9.990924071256065E-002 -0.269331588930836 1.06929523921975
0.935757193200365 0.226649277563781 -2.56710458742308
0.639481469457326 -7.518854065455884E-002 -2.23487356788157
-0.321607411237564 0.891206093815787 0.379992768430892
-0.294266091532479 -6.390528909846283E-002 0.694904390114583
-1.49327990141864 1.20806696486900 -0.383129781974038
0.800053150453509 0.107974258552745 0.538625246600978
-0.504603656855865 -8.159424071324252E-002 0.232357125951415
0.426684528032706 -0.427295956030312 0.150737195999840
0.649773685779283 0.505208844917571 -1.64097929540248
-5.352553237089824E-002 -0.716992326625468 -0.682874093907431
-1.67035459644334 -2.83437200579106 1.07710333963132
0.932007180749623 -0.716148402848570 0.397977023015703
-7.582955762473295E-002 -0.248380151095380 -0.570528647245207
0.417925622648837 0.988722487286194 0.707978315277220
-0.598042937599270 -0.273453314772281 -0.619352131936062
-0.507298630445796 1.143121640338004E-002 1.62584205319700
4.018550423156197E-002 -1.741186812907399E-002 -0.319228178718983
0.232994194740169 0.357733071177041 0.625885949735719
0.280878236122567 -0.550181565439087 4.948938589608150E-002
0.423943810530506 -0.115075159654865 -1.44000177191841
0.377664657381030 -0.192440097014344 1.23943675513068
0.832254619188994 -0.640977635502845 -1.05597183441383
-1.54158759647180 -7.118034536645086E-002 -0.900735801960031
5.19711210068102 -0.306734267423333 0.843070637064594
1.54446386528748 -0.417137866637056 0.321734953713270
0.569224517631096 -1.75151153816045 0.415916086861191
4.817144431208691E-003 2.17978994838637 1.16756639437613
-2.02727122653073 0.590848440266303 -0.157606290299872
0.224173061088761 -0.255591837159878 0.448539293257084
-0.694496573271592 0.281780497508335 2.35504927784711
0.864079952628312 2.07476063068868 0.865555529079343
-1.05051905074348 -0.308006920903892 0.834388985544082
2.27468007065079 2.33502594183591 -3.51617076477548
0.484604535109005 1.67243198236288 -0.421075356717789
1.16072021814646 -0.818242220405966 -1.34278427901741
-1.878699990855132E-002 0.236922985736118 -0.153562631501070
0.757341793101530 3.134390870068712E-002 -0.555136764250936
1.16137264883769 0.653245966744094 -1.13673873002680
-5.06520754924911 1.86190328017687 -2.40225568832515
0.133622608024340 -1.37198604464019 0.553035562346704
0.351422347633702 -1.12343725869541 0.407040126007096
-0.405067428116184 -0.427150639272634 -1.386622612631446E-002
-0.480910412374975 -0.191173654449263 -8.931813546745786E-002
-0.759634751267613 -0.986909424286310 -8.123036158903088E-002
-0.554651743722673 -0.754443559249330 0.547517151655041
-2.74780628611212 -0.920265281113367 2.05710501734309
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
19.0568241158353 1.45824323524340 -1.02299593474917
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.95191387342853 -6.20652408049726 -14.5959264790654
**************************************************
Configuration num. 603
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.128072703298398
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.98433656301570 0.295919865235364 0.133648826718786
0.825336402959280 8.96331799620829 5.424302043362926E-002
6.344146953538608E-002 6.876040931905356E-002 10.7350386089979
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.76707056338409 4.00048702740194 10.6131091984239
1.43976424405588 1.70597342755664 1.29631894115462
3.51564482707906 3.85477764647627 2.50815543551305
1.47271898809896 1.81354642949316 3.92051587377235
3.98177772515421 4.10814732143482 5.23549857808788
1.57817891443647 1.87869604479203 6.63043728710069
3.80210507703719 3.83287387163174 7.91199948123168
1.48963196914294 1.97351012701073 9.31851732777145
4.50789452039644 8.74421668016548 10.5856342103080
1.70893201128545 6.27309366764678 1.24207798376348
3.99727683100414 8.18210007603795 2.62658926030488
1.87045093316470 6.19918826246771 3.86320222343773
4.62206510287628 8.92540206704621 5.22751971734932
2.04074134876621 6.21132356256859 6.48877660299025
4.03974937856906 8.45323418945106 7.91421924665657
2.04722796386056 6.34373426763969 9.33998260877592
8.75092125045119 4.55853539037180 10.6571921373193
5.68936338573474 2.03878106395261 1.29331404793697
8.13998101146427 4.09216640530012 2.60807109029507
5.98934043253111 2.00387753125013 3.98176015245313
8.66816843337439 4.53848052111175 5.23903834824603
5.96269979400831 1.92926863081995 6.57859764873365
7.99469791767108 4.17781078309588 7.89008351116498
5.90423026663322 2.00490096865450 9.27395102892646
9.32825250974579 9.00202212716179 10.8187086781664
5.77630048747048 6.07815110126442 0.932971568101931
9.00045492124490 9.03364280407285 2.79148944550211
6.81320405118539 6.77182847036586 3.56150380115779
9.19526655895669 9.10879606756152 5.36804716850607
6.03353155374147 6.36574226829928 6.17085731492558
8.83093412302011 8.91487950562818 8.11273775128574
6.63819354943159 6.82927172972907 8.96785975653836
0.619226348175991 0.942449574416034 5.28350758525863
2.74288295852540 4.68601639831964 1.08736268564011
4.22715625310065 2.78968138544087 1.18885082656080
2.27075082035302 2.51129529560702 10.6640446717703
0.603193378232877 0.987885974026304 2.62994322684933
2.92956506361844 4.72686767421454 3.97148963762599
4.46023558115613 2.99864831230271 3.99666839126804
2.28860705743011 2.58587846414714 2.57586650771283
0.656246721555023 1.02885535312366 10.6900119364625
2.99149770947514 4.70763622113774 6.53864514316763
4.49651022577272 3.06712503680134 6.60034918581666
2.30131081741641 2.46563016691141 5.22214149939225
0.680543861831934 1.32088497018222 7.96325031062880
2.88664989260448 4.79761517374864 9.32981100817023
4.48358240293812 3.01451024892120 9.37479277238622
2.34739940406648 2.81047621128958 7.98991882257794
0.945718018424018 5.35420034308345 5.07843545132359
2.71119135096826 0.312301353326684 1.29051347662689
4.88110455882489 7.60273144792403 1.16105659458727
2.85028797691720 6.96140059039574 10.6462516885185
0.947089763413507 5.60446641583928 2.53655656898093
2.70634148581289 0.276634295217190 3.89908946743514
5.15293877098760 7.75409596429301 3.83094881595457
2.78880579658296 6.98324844658243 2.55198838048972
0.814994669023515 5.57346765266278 10.5673182022227
2.79620206886461 0.572010169140523 6.65735449095370
5.03049581288243 7.74872701180364 6.46818990298528
2.74363179838419 6.99659291607893 5.25962048128259
1.11726965558794 5.54718467582304 7.86418988247743
2.66219520946063 0.431344807776740 9.20994954845116
5.09554589413675 7.84581178374044 9.16621583831480
2.87888466460089 7.03743808278691 7.90172921675003
5.10708739548389 1.03993273802579 5.23389410264716
7.64924348167207 4.93572177125637 1.18309790379110
9.26972795698993 3.43507983752040 1.37659009980781
6.58537980021705 2.63552803876752 10.7582644986246
5.40234123173974 1.04716993420390 2.64883291957471
7.75033324662595 5.17974911629772 3.80461271585545
9.19819725416330 3.47149118393432 3.98662723545079
6.72946622373994 2.97160268645078 2.65284077477250
5.00833706316369 0.813310030858812 10.6361300315280
7.66002132698839 5.17442035170443 6.53721022650973
9.26217512334119 3.53089073557389 6.67125513812989
6.74166095163174 2.79168406872226 5.38043441446587
5.31638252857345 1.16978844081723 8.04761919462429
7.74658989614953 5.23969276182417 9.14531701759997
9.16852294952398 3.49892752374513 9.41565903841147
6.77476539914449 3.03889403764336 8.00524576093761
5.15103397116469 5.29088453719621 5.31160054671684
7.74548511590705 8.54991474020630 0.457552569016137
0.789827223884138 7.80914222527172 1.38029211102070
6.71418142316216 6.88580607781083 10.5183755900967
5.81097166631659 5.98981542590132 2.51065616426926
7.30651863005982 0.847832518896559 4.04642993534421
0.801032200395880 7.85719560447536 3.93283418039953
7.65284913378219 7.83268027653740 2.62287459691234
5.16645167584654 5.01184897569258 10.7091496971596
7.27252182621617 0.702767796487312 6.57318526274611
9.33606891130990 7.65422878017556 6.33691560513717
7.04303959251101 7.14522074345308 5.15013965373760
5.89684386640736 6.11702796029145 7.78671545938017
7.49213956417884 1.00496304000784 9.25174098115961
0.793861000495560 7.69964695850160 9.37647236555427
7.57204830217271 7.70308572680832 8.02022874801378
6.71112269808936 8.90019225204353 0.219989364890161
1.30360383014115 4.61691777529519 7.61324834873073
7.77175695741848 1.04682113338789 1.70504128962933
1.10378890415525 8.43722964440851 7.52251236435540
4.68263318919607 4.62332529995276 2.57237070226252
4.71751476907535 4.91543704255041 8.08305842715176
7.58909688866757 7.99845291592022 1.37382940592394
8.61258725014753 7.28364563896231 6.76228198783204
==================================================
Total energy (eV)
--------------------------------------------------
-740.990306247757
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.463918080719107 0.705842219196633 -9.352666670654756E-002
0.290917495573911 1.11020029101679 -0.788483851840516
0.179140014812197 -0.584290617609127 0.934329892482630
-0.403756040818030 -0.187893193905667 0.320441000112366
0.197319199672719 -0.389783143056924 -0.462575501025906
-1.92479697817799 0.739195126355337 1.23283319403454
-0.888301971632218 1.26633044296294 1.69224783252979
-1.49002844544004 -0.896543691215872 -2.28592830371435
-1.21983402342350 -0.243826653052505 0.293324734494765
1.57095464549970 -0.671579277688204 -1.68445420057077
0.705340332735607 -0.284293731094947 -0.608110976457043
0.115744694601266 9.183707847209789E-003 0.776033717377238
1.04142324806640 -1.28387874040212 -0.481111706001261
-0.638484996187479 -0.543754745123346 0.417480148262788
0.504385518043457 -2.30698483088692 0.864852553283910
-1.26423785880189 -1.03423504815259 -0.483361550279131
-0.526520533514236 0.578369829241397 0.218757876783767
-0.376540231408378 -0.221343530972261 2.48942415766503
0.166637224477181 -2.16525079627552 -2.20601755899256
-0.511901580918257 0.923031476054681 -0.679296204283386
0.462779596388096 -0.125715738482201 1.08474259399704
-0.305743207730247 0.282219143972378 1.85010272034000
0.382560398274608 -1.62206795428793 0.204671724615128
2.46567182906310 0.846115550693036 1.95369446596618
0.628717614604961 0.671461764710719 -2.30901825361601
-0.152798569515457 -1.03179163180567 -1.96206810732255
-0.391676752089800 -0.736489618938311 0.470842056659817
-1.08526420955543 0.527004558680916 -0.315986165069416
-1.99783768153735 -0.344944006805385 0.435122617145772
-0.437603886687179 -1.75255536199848 1.85171896622478
-2.54317273756534 0.494102818514816 1.40690014236866
0.316774804856539 -0.953986190043502 -0.616923227734527
0.250507000426241 0.221841320811095 0.322028229388057
0.358183429885364 -0.255215703855134 1.92952325306109
-0.227328592318737 1.55992008433988 2.461452173322337E-002
1.74596154201076 1.35566440470672 -7.062708649869216E-002
0.865659102045231 0.217464248819675 0.550711208462496
-0.131898759006146 0.589063971025755 -0.898673249502354
0.657536589242581 0.393126750352695 0.181240616605070
-6.865088887053296E-002 -0.701686950175040 0.801156023236568
-1.60698650752343 -1.50354224033685 -0.248372312259160
-1.17347077183209 1.46701911862999 -0.597006927522086
1.43910919204005 -1.48704570461673 -1.40595975562694
0.332755147432270 0.653729148076127 0.175708299188830
0.940806158659420 -0.140946868708874 -6.207418614863208E-002
0.302240882518035 -0.289687981123431 0.285837907267998
-0.367739469265227 -0.101983845369061 -0.195170914613018
1.33326161617424 -0.129507736829925 -0.534967794859094
-0.239563554980835 0.443628972743077 1.04473737505192
-1.04670013501279 1.29283195717274 -0.381201552281399
0.368201002003335 -0.628954872489197 -0.481380988813767
-0.938674953160870 0.636123956219419 0.907547448416785
-0.168375782038514 -0.232317407731234 0.847285833256048
-1.00589015926460 1.73031897127143 0.255701792260289
-3.656327309617012E-002 0.925837895596487 0.333966953976482
1.04839215317438 0.270921673436915 0.824020815441226
0.912701320921671 0.749356831964239 0.544960351758119
0.588303015458289 -0.616044056853161 -1.26569571668505
-1.46486216679436 2.39233878057080 -0.558706025531443
-0.536919890718466 -0.518537455768034 -1.33639885440695
-0.253574180556230 1.12148813695932 -0.887401040816160
0.128035535661559 0.229131645813128 1.02477538139255
-0.601185969787563 0.494028711242542 -0.206437556883395
0.450387534413976 1.37831384343061 -0.331804773304643
-0.799149493734723 -1.24897164957625 0.828622734685526
-1.08363609949229 0.623927982076866 -0.251852115895789
-0.770767881029670 -0.214467106624725 3.391187074764104E-002
0.373350841665816 -0.270967937476798 -0.675556428542724
-0.427193273901201 1.04581783080281 -1.93455243809207
-0.772110486173679 1.24887899414036 1.33972254079774
-0.891451056867570 -0.601211122866792 5.172090482983968E-002
0.985036983621784 0.731083169114465 -0.249579257142450
0.337619715035542 0.362777439867250 6.479999096349215E-002
0.204739674137461 -0.517521931922566 -1.64190442836468
-1.28709348557053 1.30428078711577 -0.137042503771946
-0.787607794824433 0.294048877849003 -1.40756940745282
-1.00703820081376 -0.950866022726058 -3.45042914384982
0.180649794456565 0.120340518821551 1.01616529528940
-0.134472484881234 0.469147678424637 0.572437338731958
-0.156182189859261 -0.149879487325221 -0.491782599024940
0.779387317711831 0.495600718676175 2.085071381774296E-002
-1.47856580939621 0.326139359380557 4.749334304249748E-002
1.24297645946439 -0.195760506816043 -1.87017563902988
0.341097690422656 -0.774434809706498 2.02933292142409
1.73954761722552 -0.341334677244267 1.17856863190906
2.56833251527126 -1.27802794466937 0.976820625392987
-0.327845272750656 -7.390301611326730E-002 -0.519556784360322
0.147629707330331 -1.09067691481968 1.29076979616494
-1.01784811725390 0.324401323710486 1.08746001364955
1.13294697144169 -5.083640791504110E-002 0.166133415282334
4.01698702470652 0.342913849694940 -3.40451905382514
0.403699188092386 -8.755340800995984E-002 -0.279794739698773
-0.871556045560008 -1.53775334943832 -1.85276337313561
0.232987573680422 -0.943673088004535 0.821405120495069
4.835018248710232E-002 0.148965938246587 1.67177627319745
2.42549134260297 1.97268414165085 0.566282104337098
1.28474545037664 0.444474445638746 -0.611194982888263
3.919553483577981E-002 -0.854688215245403 0.840862967901604
-0.391306997680471 0.103374694776096 -7.905014044701203E-002
1.56378071979191 0.491772814399867 -0.569592386279745
0.197832394378593 0.251154462172615 -0.665211616787717
-0.122373967653547 -0.590343174785422 -0.109298445823281
0.218238709737494 0.114975340563155 8.924810011323754E-002
-3.31761960627653 -1.73869629770709 1.38247680199152
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.72356904210443 -8.11794051955629 -29.6211398658124
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.46250384992499 3.11080078301194 -21.6280495952373
**************************************************
Configuration num. 604
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.128072703298398
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96351190015410 0.284118233835705 0.125489587225508
0.825651261113160 8.96559945952261 7.395214604937617E-002
6.342100682074901E-002 6.873823100817486E-002 10.7315760783649
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72679851457341 4.00784130848426 10.6260545265550
1.47781069270192 1.74382671962762 1.29193286079891
3.65108718684847 3.85276884970351 2.64861700864182
1.48953113135427 1.84681426999674 3.98044048073107
4.04392187462840 4.15514081299180 5.22164984584484
1.53935413013427 1.96752536897804 6.67659601206053
3.65394450918509 3.93402282644469 7.89570299985035
1.54329223635162 1.90395901553927 9.31342939518496
4.46089190580257 8.78656666457508 10.5798590605771
1.91256739118891 6.16479877744921 1.20428350919827
3.97972819829790 8.23737256868780 2.56965233669934
1.84413794610606 6.18392323430453 3.81763934089023
4.67850717557854 8.89122257741229 5.16180873031040
1.84716734728177 6.20474875014264 6.38943730598392
4.06331816896025 8.40844592538498 7.85293228448316
2.00594299686008 6.31172432581803 9.32633212371472
8.67269635073228 4.66526276517475 10.5830939946911
5.69776196517350 2.02136569372606 1.30506096558756
8.08930490298460 4.05857531900071 2.50526400726366
6.02019188020153 1.95269701298439 3.98778050795624
8.60136139320994 4.52531056270688 5.22599318713947
5.82259432611180 1.92494302815421 6.60526787651606
8.03175175486948 4.07407002579472 7.91565346921024
5.85743325700429 1.99109078467974 9.31191560153554
9.35425556747377 8.94209692454665 10.7168930405239
5.78146472325923 6.07276943748264 0.872491477009294
9.02709949699195 8.89098549083994 2.74691265362752
6.72876260131208 6.73662173482008 3.62050961848785
9.16225067786346 9.10315982378298 5.42791989401936
6.00649660285856 6.27474781623050 6.19864901837629
8.81531324726123 8.99881999350246 8.16104965899680
6.71236692989537 6.82478683922354 8.92493846267445
0.632311904775381 0.986869172016579 5.39347699470511
2.81032556261158 4.65736876833075 1.25871445068715
4.31086206832143 2.97725462218657 1.30412152754879
2.39932458297837 2.57856120527687 10.5530790059379
0.691655169237336 1.00903783803787 2.64234710628131
3.10136182344277 4.84680941896164 3.95266658751178
4.48889905775552 3.01451957556377 3.98479183597545
2.35864241364055 2.57900001214715 2.51997487691554
0.684575757698482 0.967930801546111 10.6770823375628
3.00602807253958 4.86668726941312 6.44550517858223
4.51578582642345 3.10297250573401 6.60296612239003
2.24454546464944 2.68963529234730 5.27660197997199
0.703682568112019 1.34987602738937 7.98922108534410
2.92259816740714 4.78957656391490 9.33199170760694
4.52193772527771 3.04487583031783 9.38807001124812
2.37359306436189 2.73363808059787 7.95845405692246
0.913185787440448 5.25848529777408 5.10968646828136
2.64855779016816 0.316136692483885 1.24387925474564
4.78221957120197 7.51038225102565 1.11449960386736
2.89677315038706 6.81260341943348 10.6602635494972
0.960952622708791 5.61709297444384 2.48972759646997
2.71515710298256 0.423506058469085 3.86543245029023
5.22382487153560 7.91988922614675 3.79148514148280
2.97554293438230 6.88956120246201 2.66600815581659
0.933267928029848 5.49126648481468 10.5763718481854
2.81855725648557 0.649740466944753 6.58927855051040
5.02837504287596 7.77117545796703 6.35643516147762
2.59819080011367 7.02400221564503 5.15032991281835
1.09435623135048 5.62660862739762 7.89420811959878
2.62456246852681 0.501076506222439 9.22985835162164
5.07144581192202 7.88440176697771 9.19539485314991
2.82289697739220 7.17135063666689 7.84718791405375
5.04695702252163 0.979701087025608 5.30706276825400
7.58203804153279 4.97913317695067 1.12636135092366
9.11059426613300 3.38418703821280 1.25939838943052
6.55677725964403 2.63301139849832 10.7598385994667
5.48402887698786 1.11883097664952 2.61099704971454
7.65507813797298 5.16945159646881 3.74353785776008
9.06511794179629 3.42975034864292 3.97808203458500
6.79790099138194 2.92536144204414 2.67302810686778
4.96327860290909 0.888195679274495 10.6779281464537
7.59804603434470 5.06889766379486 6.47807608811545
9.16437435041729 3.54153720346358 6.70587570601163
6.63071867083513 2.79956316245096 5.37730000645065
5.28362759346843 1.08838088127490 7.90001551854189
7.75625509201040 5.24233184742521 9.10312320857037
9.16165985195738 3.53706289325934 9.36130452076478
6.84255921193592 2.88928847288800 7.98468975370104
5.27013716511950 5.20546527683926 5.25979043279334
7.72452350552796 8.61566029003203 0.584706322924193
0.883658997928587 7.83367400064987 1.30299708190649
6.78802500558283 6.88741632197107 10.5261755254623
5.94237412261274 6.02472196587904 2.43671950266299
7.41992734405806 0.840956707782146 4.12506679733960
0.775001969618008 7.83863585521272 3.90087757324806
7.66404647735117 7.76951046628126 2.71485035635281
5.02249837062846 5.09293382495443 10.7325965295496
7.33710640949642 0.730089642966991 6.60149578290221
9.35128521932298 7.54130425695499 6.20199016297816
7.02413847916132 7.11323755349605 5.20028973303890
5.85773828763566 6.11627241541619 7.80781842648918
7.44328703588756 0.883312623764937 9.33697522889541
0.861626996459471 7.61076726395841 9.46291808990065
7.69282836491017 7.71834911665994 8.07776117296417
7.04154661167540 8.83147754888170 10.7126007790363
1.16520027416292 4.66247300167045 8.01201891991490
7.86718712071606 1.14078023523665 1.78166066439711
1.14525830202059 8.44333133826847 7.41866616650992
4.72116394552919 4.81369208998044 2.49330544346435
4.73316872745134 4.82560276109179 8.11233851183334
7.43592965814809 7.95934119343436 1.59500465698595
8.68967246560356 7.31926625052167 6.83326345310926
==================================================
Total energy (eV)
--------------------------------------------------
-742.056809925223
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.33758698108641 -0.575069067361807 1.52935236046367
-0.682548923006621 1.02488230617946 -0.330731142522349
0.850251858629130 0.584222006726193 -1.23504545169917
-0.473605114284442 -2.558916873653874E-002 -0.883863891163316
-1.21212860263664 -1.53482017283898 0.200919367235059
-0.859547219688490 -0.680803840030266 -1.45696100018782
1.73060378478430 -0.301863868897855 0.649398592333716
-1.37492001104504 -0.221581500899326 -1.13244634019126
0.424145563973577 -1.435076949236419E-002 0.508497819753966
-0.241630448851384 -0.596732368716293 0.935266791003699
0.657735224320098 -0.840732102066136 0.800045639332744
0.731618052473333 0.635239673078036 1.08492235121073
-1.75206869032702 -5.979889140068288E-002 -0.565143477802816
1.62048195451372 0.328216705887947 -0.750638005805670
-0.637294853166360 0.147910943014708 8.686453839631518E-002
0.551156781232286 0.229631288094978 -0.127098988492974
8.705161325702319E-002 -1.38610868409751 0.644710706867051
-0.754855755031813 1.15186072516437 0.500837431452738
-0.321587087888572 -1.42870830902271 0.168414929825431
0.879903841667711 1.30008311485658 0.122037063397555
-0.747292449904162 -1.42529775114408 -0.547765352939796
1.63038478779519 1.37221673716780 -0.837485287641545
-0.581777399041935 -1.70991544156425 -0.814837726864816
0.356979020912955 -2.003063258173815E-002 -3.900446917833069E-002
-1.03129033545258 1.23130055574490 2.16711961780663
-0.606376563467214 -0.870826193437883 -0.548484500145952
-0.367878968730036 2.40173117854669 0.252954574330847
0.555735088294618 0.443277673814441 -0.124950612347820
0.228091474333381 0.523442781341862 -1.08120218216883
1.02416570404298 -0.191271994837797 0.905689433369802
0.499044377310212 -0.146265660154718 -2.14097033056677
-0.686540939932437 -1.15406994314751 1.55492930057382
0.333761678112040 -0.130642309002852 -0.883075460683932
-0.757586448890660 0.377061740257624 -0.819353030831863
1.12826544752696 -1.43880572281199 -1.45789670139042
-0.488487707086730 0.419214731897626 2.18469045306069
0.447169514643652 0.141198397173090 0.506201542379311
-2.04264162500925 -0.280366750956067 0.238780159322497
0.387945148113318 -7.586074153430959E-002 0.302646007875857
-0.661330772548549 0.330434327648874 2.30470984865061
-0.445015702352317 0.812376271680503 -0.973193604958045
-0.601471718911276 -6.919704439356195E-002 1.51721200142876
-0.551835316576595 7.541191910273809E-002 -0.721645868008975
-0.282598227787058 -0.852464291651218 -0.591427935662117
-1.07405254794690 -1.51537581845972 8.307554696608639E-002
-1.30126536069777 0.272550891602227 -1.10996163353177
-0.729634277689687 -1.063240096040225E-002 -0.733291440124156
1.71507109944439 2.21438472618967 0.111899097575567
1.13416482372456 1.06468888668417 -0.253174669679095
0.132842196561535 0.838222745253823 -0.663718473741681
0.569427594666954 1.63017559986196 -0.605173967634848
-0.541510040004023 1.57838336813926 -0.656977463629095
0.318359789175964 0.111284200739476 0.755593137419829
0.338718084361370 -0.176317728608801 0.658961567574661
-0.513748197747353 -0.402817643497457 -0.497883994878847
-0.856463734424541 1.19498009246927 -1.17184436309507
-0.151599517923141 0.545327933558666 -3.579499762782309E-002
0.651277570639570 -1.95010780367334 0.202916088810679
-1.35345354196171 -0.329043618455248 1.54403223193090
0.176108652161102 -1.05487618206398 0.565396341578840
-6.544155384627229E-002 0.488095563082802 -0.210922436529483
1.18730866482728 -1.48513765412541 0.159753137534014
-0.175129908014117 0.235524828036461 -1.09984037543040
0.239273501822501 -0.252167016969200 0.404712796777504
1.72672185041168 0.975924540663143 -0.909069714964413
-0.684443644489040 0.271069671138463 -0.789895050820326
1.06939690916312 -0.253431095497014 0.308483123922805
1.14952825776640 4.787161867386092E-002 -1.18818421275820
-1.51793577532826 -1.74695814624108 0.265721859983903
0.572870429195316 0.722397706840744 1.84895302919886
0.368926406018956 -0.431531819228256 -4.164784740300057E-003
0.299297841739051 1.10211805641611 -0.802494191616083
-0.333543098049846 2.916491023528909E-002 -0.764940362700382
-0.891764018031166 0.587041296821005 0.463382879034271
0.331375084232025 0.224330124579877 -9.303691093622329E-002
-0.593293341036486 -0.737905605286982 -0.756589611130557
-0.462732517947365 5.672074617696814E-002 2.30840919060611
-0.299619785815657 0.492575944085209 0.733874827884131
-9.619257074050284E-002 0.593412214659707 0.612978607615037
-0.753158575414416 0.516489844048521 0.588077460884633
0.611515326376615 1.44016608540084 -3.446815891856563E-002
1.13886481646400 6.578307961943244E-002 -1.633558643885119E-002
1.02871908022389 -1.23991335244402 -0.617640640047790
0.198105628531724 -0.328725904197180 -0.662741124178102
8.812512922961803E-002 0.431667670690130 0.868826063221014
-0.256082296974111 -0.583187204678024 -0.463123889143412
0.768405792784975 -0.785759712532857 0.347305230194932
0.143527578190091 -7.535253920803536E-002 -0.392965692165193
0.390316887787038 0.262507002532731 -5.584091336090676E-002
0.242890549784560 -0.422376282496555 0.605349892181660
1.59758684385074 0.141450580006668 -0.909137025338408
3.854797189744276E-002 -0.293581099735073 -0.327148943213943
-0.328986466398754 -0.461552210040317 -1.41671898971024
0.630653798673490 9.306991785925296E-002 0.819597265295354
-0.500047334111445 0.759391838445297 -0.747105332107972
1.39604213042992 1.02557664068801 -5.466390120821904E-002
-0.344986440824677 0.196170254874711 0.135074207522677
0.104554379895372 -0.769300329376700 -0.125813505810195
-0.533096013473811 -1.22290614900617 0.410905375027323
-0.740546705496637 0.165702158020867 0.763367845839243
-0.589873300600303 -0.974432286520342 0.162612631594203
-0.248332180948555 -0.109762499899889 -0.368763344607929
0.561070069530156 0.370461968863825 0.341777676905130
-2.27260001480566 -0.642257668148807 1.38479273293367
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.0144579323400 4.71191737917049 -22.2854740646123
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.56262633001814 5.03969143053757 -17.3384068666058
**************************************************
Configuration num. 605
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.126694170690713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.96504489907995 0.267075848757466 0.108497328428308
0.826138137418386 8.96986573031542 9.165424921791401E-002
6.336179838559015E-002 6.867405853129940E-002 10.7215573186788
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72405829965661 3.98920899042841 10.6410925311785
1.46340604508807 1.84140817247306 1.33240358777419
3.68588979725966 3.84832910932239 2.65784210410149
1.57991844410838 1.83822194851879 3.92881199679748
4.02863328793322 4.15848686349218 5.20822043366498
1.50523951263316 1.94883691422575 6.64757191647479
3.75259125594037 4.00288587441173 7.85413369203036
1.50466519545064 1.85256808108601 9.30747760111467
4.43534271364301 8.76841839098765 10.5352717927904
1.97506097126634 6.13546833779887 1.27061214770676
4.00164145015232 8.21195037805153 2.59355873883568
1.86339905277468 6.15460380039221 3.89474024065664
4.65491646543418 8.87515226087771 5.15940855956409
1.91838629555829 6.27967216365322 6.44504117759387
4.02668356431007 8.37850143956372 7.87050809081326
2.07043907790680 6.33656118656691 9.30058381321154
8.62009611510322 4.69650715514248 10.5755371832631
5.69080083368949 1.94934462479863 1.25258887882442
8.12219134121424 4.03224290658698 2.57557062293435
6.14656835874014 1.87594604899090 3.95154985490001
8.59314081085931 4.48295172771167 5.20774737234528
5.88904974656358 1.94998704725101 6.58962260451184
7.97937130456021 3.96676189415210 7.93070659948026
5.83241874605343 1.91536460321084 9.32159816901457
9.29459936883809 8.96368411145620 10.7076097290519
5.77913477337818 6.04365685743333 0.886319645390980
9.08719715957126 8.97475442247209 2.76730680292223
6.76924475147401 6.73764178205460 3.65918952032221
9.20737422387016 9.12505395008308 5.40283351264849
6.10282411688379 6.27564729073379 6.23564017800355
8.80669161754821 9.02360147924655 8.08254643509822
6.73424084282783 6.74306273995360 8.93994056354626
0.577613373371451 1.01171461292267 5.37868245905367
2.83636550883254 4.65829564368235 1.28998138475451
4.40591931390062 2.96107341292742 1.21332513547485
2.37270451809423 2.55466425789812 10.6480427817027
0.630498800941844 1.06805445025258 2.61616581167435
2.94346529032938 4.79939212525381 3.97903279653192
4.38635282863590 2.98043618082727 3.96021227002056
2.35002749702607 2.56991606488144 2.62550452535702
0.667382827198197 1.04071895001982 10.6036721678941
2.87705721323041 4.83218110444170 6.46386447026423
4.47093803945508 3.13457305768552 6.53605751409615
2.27495150250997 2.58715687640060 5.27775673509337
0.756198444252518 1.30091668444461 8.01621938741524
2.85804018653423 4.79847423569129 9.24522624975203
4.45060526935574 3.06540634773999 9.35983417965096
2.41963013818455 2.77683362805825 7.92015772429251
0.896398896158857 5.36102936189006 5.05896393206299
2.65459788748649 0.357797472481521 1.23155631090636
4.89458671382169 7.62723790044827 1.14368319513256
2.89275874357965 7.00569038144353 10.5912244104540
0.981131097642993 5.61626887554056 2.55614686988218
2.74791545487958 0.417795347039558 3.87778123290177
5.20082903036572 7.79695805739127 3.77119530890634
2.91722226898885 6.89922926597566 2.52279557210529
0.985908141414587 5.49954566709239 10.6071422672491
2.79708069947665 0.555536097036397 6.58034581613371
4.93380536899243 7.73316177157163 6.44179348201683
2.61916485386484 7.02619524835181 5.21633026330970
1.09827829292184 5.59113046661530 7.86952609615750
2.73411904572066 0.399472619799893 9.14401740817793
5.06194011397273 7.80663096200755 9.15933977715189
2.79209010304755 7.19744053217542 7.91170100623896
5.14892336642660 0.970109652394318 5.28214946017813
7.55919807783347 5.02168034767190 1.18714112133277
9.24977459577446 3.43399386199659 1.32399342686249
6.61764195322701 2.65497491023584 10.7454557347646
5.33127901901226 1.02637566681770 2.59376570593829
7.71583609785703 5.18418071721130 3.81196949181885
9.10616869954389 3.33833962406418 3.97183073861916
6.81008093784576 2.90323453288432 2.61807975416651
4.93609822633892 0.986691751804415 10.6217642144237
7.62939843202905 5.11779250553422 6.46403347326043
9.15377147924324 3.58133733912459 6.68238689273237
6.67421118563266 2.70508948831743 5.34662294389433
5.22621078219603 1.08941606463053 7.96056988201426
7.74088175055395 5.26205396981846 9.11404366392220
9.13288814051943 3.59359356949182 9.32343488437392
6.76467178070009 2.87264337228346 8.10104004051333
5.28617378950809 5.26072465216946 5.27068877876473
7.74711399224180 8.53432375073787 0.554889737237871
0.972118986250354 7.84087879370873 1.24384239689110
6.85851912827760 6.82541895172386 10.5548289301670
5.99682875133975 6.10648543479802 2.45041595631316
7.46757067176071 0.830353681175492 4.02703275640620
0.849194621365232 7.86233918922573 3.91351445428826
7.75400583058196 7.77225387544808 2.74146750861723
5.02605484116471 5.12735631339546 10.6810536191154
7.30356105650341 0.729325346424594 6.60021120035023
9.32994397715812 7.55751819219623 6.30633699292138
7.09362940204447 7.08505348082672 5.16045636461370
5.90842573961183 6.06421044515907 7.76192213925892
7.42469819662833 0.861221004883579 9.34088171775486
0.798436283084369 7.73120226111791 9.35950581859639
7.65311049820081 7.70263870175009 8.05988425401658
7.10185364176676 8.88929903279495 10.7177202969295
1.23433906659797 4.66471095073687 7.75686640962008
7.65140164863608 1.04683870704957 1.74347223773384
1.11937053797656 8.63371734352639 7.32156660053900
4.76981531493301 4.81441278013507 2.65972137726011
4.65850642108564 4.97023897442682 7.95891145247677
7.46166143493703 7.74791023313147 1.79779446331124
8.60708691204915 7.24003839593475 6.85593280188838
==================================================
Total energy (eV)
--------------------------------------------------
-741.577165994651
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.912454987885699 -0.268527075894667 -0.915281670658353
-0.332171367778376 -0.431893318646645 -2.04792303422844
0.529783076394180 0.273906415102381 -0.898980990111955
-1.63665186470808 -0.214036584463550 1.17564262674731
-1.10611035378509 -0.234476798240725 6.284573037396983E-003
0.982431637388367 -4.223208385538598E-002 0.216381146677598
-2.73551477651781 -2.88441648944125 1.69360507034309
1.47097874560908 1.88548669559335 0.718129038809085
1.13098292942901 -0.935255970292310 1.82604853171494
-1.96875968224471 1.48901940443625 -1.41267270787320
0.569028124912999 5.024895809575426E-002 -1.82112442111203
-0.427022205264097 0.897988306420680 -0.517275533569909
0.600248049121383 -9.024126651775310E-002 1.96390007414786
-0.982061893871401 -0.883706279746109 0.956855080862056
0.966918812191380 -2.349437951202388E-002 -0.107045957206716
-1.72751889425832 0.346335424281880 0.370389754051916
1.42216536499752 -0.234973135484984 0.646218375913324
1.769290512364080E-002 8.372084002467806E-003 0.720957996681812
0.280638485352650 -0.642996962427975 -1.50187118676046
-2.44985531067875 1.11424146528358 -1.14502246251133
1.27208710270013 0.612273911311325 -3.815037503133154E-003
-1.32574535349043 -1.11944182829977 1.49989289372143
1.24957927911178 1.56256339045196 0.312500300860967
-0.140216861123511 0.820324489885142 0.989703458175645
0.928436701032721 0.219650195917530 0.634315424521037
0.607726752319705 0.820182826985200 -0.579075931937286
0.833365732522183 7.613726071325951E-002 -2.04493174302651
0.298125381419709 0.187746429647559 -1.65764071699873
-0.655763527043893 -1.79508628808227 0.355674247847590
0.399649740783321 -2.668337249958264E-002 -1.34905160785283
0.154506798783676 -1.73720474906517 1.62351211276039
-0.648582779589388 6.225899411728657E-002 1.59008668815648
1.35990457487206 0.419373022771388 -0.583030071528215
0.257276300759271 -0.412082342629404 -0.976593459680416
-1.58001456235471 0.960407485939944 1.18868076506558
-5.311237810424747E-002 0.740335607341874 -0.348041639002049
0.772188007856050 -0.658959216710261 0.728662003012548
0.852654994245508 -0.582913642761175 -0.286393803308622
1.68389423634120 0.217544020166057 1.14430234480300
0.742861265636993 0.986215819489979 -0.355399032630929
-0.913363896119935 -5.659388828441346E-002 0.159110418681669
1.38765781902805 -8.268260755286082E-002 0.253761311499127
1.47213449471218 -0.785792295725740 -0.223524188903537
-0.555958331902982 -0.142779167208589 -0.673344945184096
-1.86017919361723 -0.468384455215597 -1.56915278432139
0.724355084055657 -5.503666215712087E-002 1.21327575015710
0.564288256013794 0.285028693176590 -1.03503972970612
-0.100379788560282 0.249436970276663 0.156817829341992
-0.747610109449925 -0.683586925557099 1.09932422829044
-4.394359615829038E-002 0.338056615717061 0.179316895797197
0.118945939767043 0.179115267427559 -0.918267856875563
-0.323963701723075 -0.725977977787017 0.742709039896205
0.291130532008303 0.111921867047094 -0.231789992096228
-0.412573535768371 -0.596689163623611 -0.377670426289491
-0.960772925454793 1.18812869280816 1.51621048853730
0.852704990979654 1.31545979687932 1.86799789131351
-0.596360346515839 0.651426067841443 -0.193956867037815
-0.151370547948093 -0.279312301912222 -0.599618834314931
0.722325024883157 -0.346654140893082 -0.958891526208274
1.16575976294006 0.153785236971296 -1.31755291873567
-0.520505952434898 2.87308541270415 -0.244441922492620
-1.74565680194490 1.94895949849477 0.845146776120619
0.951718066654443 -0.225004442660156 -8.420485449656251E-004
-8.133933793856701E-002 -0.815447496689314 -0.988785812401891
-0.663843539411177 -0.909950070180891 -1.12198958174273
0.824693461108554 -1.68747724147686 -0.673690465327679
-1.23153664987156 0.598413902459673 0.340397139806802
0.248709663258501 -0.650283527639987 -0.920990324696466
0.909069118322785 0.792486148943473 0.163162024881232
1.307955295634894E-002 -0.824683727278120 0.384259070231976
-0.816912449863260 1.18136589041075 0.579137563600067
-0.124328901868702 0.245851509038864 0.638911250229175
-8.971817852184542E-003 -1.26257541704233 -0.624437780551691
-1.22519534833921 -0.551134577240392 0.598644048033329
0.294665178739501 -1.37453144331716 0.180208657362044
0.467993210542047 1.46460732283492 -0.932580134166596
0.521430809217402 0.946139330801034 -0.760042869116355
-0.403102360542720 -0.631118612653735 -0.128986761829127
1.152460949451768E-002 -0.810887930986641 0.650076563723943
-0.122891634192672 0.853206292846555 -1.86909892820394
-0.763413198328862 7.907047943655394E-002 -0.438938802465967
0.791452195875053 0.314241286649737 1.18382323660198
-0.765422290578023 0.367233782459576 0.936412853535750
-0.880358776052647 -0.370587143066655 -1.07689159552114
-0.425399352648467 -0.825705338572546 6.345732694638875E-002
0.190747216572717 -0.855071370887067 0.931609412390416
0.142036741555680 0.216735442592283 0.726497620301706
-0.130300931238112 -0.734925957692280 1.56371205913157
-0.751437463243681 -0.358816900157101 0.171731866286879
-0.120867460956161 0.464623297718404 -0.918392244877375
1.84933953197474 0.286068290568253 -1.91952355253389
-0.455881711712358 1.05840100085738 2.22648031004548
-0.188723972694402 -0.544001661198267 1.29205302691726
0.371925733825746 0.487486284658534 -1.21165592661811
0.493687334269115 -0.595845432164809 -0.484424315490150
1.25250074505856 1.28045039458829 -0.163937401228224
-1.06496863210279 -3.288580032647189E-003 -0.435334354724507
0.361198459928826 -2.16183447743679 0.292075577790095
0.425077282504306 -0.660415953339957 0.389930872159710
-0.252663521996658 -5.473362345132230E-002 0.514450702875091
-0.527060943215651 -0.629839979022339 -0.362198278873694
1.30178620601059 1.09735297601217 0.179438348757095
0.180821326297559 0.631665042775116 -1.18085699697792
-1.48027828995190 -0.432886680736573 0.737836651949243
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.459019289149542 -6.03782498637759 -22.8801706430194
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-11.6348390018651 -1.06069804701382 -4.29306578074639
**************************************************
Configuration num. 606
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.126694170690713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99936928111906 0.217089059373232 0.100538517441663
0.825954523564238 8.96294352617921 0.176906214604056
6.321282458528674E-002 6.851259475119000E-002 10.6963492093824
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78806899677787 4.05019900094849 10.6164686296758
1.59943471606022 1.77135430926056 1.18148563438117
3.59984268716433 3.78654231692224 2.59788285206211
1.50447289040752 1.86433764932945 3.79872292826658
4.02906978752321 4.08645560094005 5.32432924295988
1.46418677176007 1.92499867810983 6.52368010400986
3.77221924531988 3.79585935344146 7.98003537312293
1.46153189901645 1.94149399635694 9.27230441389577
4.46843705739171 8.78387928894611 10.6061729137355
1.79775865189141 6.23733401368112 1.23217974825147
4.12004326023388 8.23232551729765 2.64751770541521
2.01888781451474 6.19410339273014 3.92127456080060
4.61569931687196 8.83777639691830 5.36347660587697
2.05484795124337 6.13481873101456 6.48505196560263
4.08432591669069 8.26615099442390 7.90533931800467
2.07479353402330 6.41589829580627 9.32408005484019
8.79526042086298 4.51828402795919 10.7306952928441
5.87124029521557 2.09074620904944 1.42079018131788
8.15206503426271 4.00694088797109 2.60303656186087
5.98027905499549 1.87052029029704 4.03342644143166
8.73861307147425 4.45426761138130 5.19934832755661
6.04497972970748 1.95031042368458 6.56927305107020
8.03488848993277 3.99567862864978 7.86880541430004
5.96543438398472 1.89035412314799 9.24168467004861
9.35156969249994 9.00272231773227 10.7469778353875
5.79225888501818 6.01664239274228 0.962682667655284
9.17655383670008 8.84031298872421 2.81095415672175
6.77605266282016 6.78084566373996 3.65236158452832
9.20669921419576 9.01602197671923 5.40454196348133
6.17117250807170 6.12622521769783 6.29608542170809
8.80802303688257 8.82716831830393 8.16189861711387
6.72755386969151 6.61375581486829 8.99657646601089
0.655173279336579 0.876037224256444 5.18623975099130
2.89258987628026 4.70001135304658 1.22578867360358
4.39857495350494 2.86713035641179 1.19930958267679
2.48151652617614 2.57199937917113 10.5399093386466
0.773806031181815 0.922567617799372 2.52498916459067
2.95398303656755 4.70988949979396 3.99927618151584
4.52919774833171 3.06278283930074 4.03697655193455
2.43345901577507 2.49286520862393 2.56311071540401
0.632762852761785 1.08844398207571 10.6260339268980
3.03469354129758 4.75612674890653 6.50146236868789
4.54258492059818 3.07906454380295 6.56182099253255
2.21169121412469 2.55905107257542 5.11763936858708
0.641834545472190 1.33569375876212 7.93759601824052
2.85427692808158 4.91738150582301 9.35492172288743
4.57522449708370 2.99392929039660 9.33451245088514
2.47044389510366 2.66929098082870 7.88575658251076
0.993408051176969 5.32978804893088 5.24660389498893
2.71647681584678 0.402354533247113 1.18640050645699
4.89999968037675 7.61564112421561 1.20493791846577
2.81181752500245 7.04081069277618 10.6279114130194
1.04211248365545 5.55652687216629 2.61140306857685
2.83952098042088 0.384996455590546 3.78306592886212
5.26818982597976 7.86784253394476 3.92350622347188
2.92703015373805 7.04376971075469 2.63243035864676
0.866964739735801 5.58627325241910 10.6656167126334
2.83192421635180 0.537531484795117 6.60918559204548
4.95430922143946 7.59796880252637 6.47598237839760
2.80319970289356 6.98462667538941 5.22568078665376
1.04329935933365 5.56502168245762 7.93671795114544
2.71265495685718 0.510129475492250 9.12449362363438
5.09454108129411 7.71929930948537 9.15786959332273
2.81047213742917 7.03693554509854 7.90734586015521
5.11069365943359 0.978216877745826 5.25542214608760
7.55540211447329 4.79537294340072 1.13551190791242
9.25871698140908 3.36854201258187 1.32506710237963
6.74371862367292 2.53345909725483 10.7104286938323
5.37070971656016 1.10263616719551 2.59885545161423
7.77683210009541 5.07122818031489 3.87904095105125
9.16715638235308 3.34918664333588 3.82077073931670
6.87686314233200 2.83256942040950 2.65163888315728
5.03134626559143 0.721035584101508 10.4475707608025
7.62660785595956 4.99202374319875 6.49492394860599
9.14015693698474 3.35188724844004 6.59701557446147
6.62553521514760 2.72028062342152 5.30099503102263
5.33882157443028 1.10847025758639 7.86641060136425
7.76986439945347 5.11097986657826 9.18178298393137
9.26274116962546 3.50793692812168 9.31744649293834
6.81826144144352 2.93048633904516 7.92995296509399
5.28747617132594 5.17563841222039 5.32065831195596
7.74009239430645 8.60183725535845 0.601340437491507
0.918005772438533 7.88380516405707 1.33136273152614
6.85504176128997 6.80712951922355 10.5572176964121
5.95714746090578 5.94490869722589 2.54531308438059
7.49431523482629 0.702294833340674 3.98414611564071
0.978170404414852 7.83205955144516 3.91040554646944
7.88774668826081 7.59567873376188 2.79529343786721
5.07193161322973 5.22455280178692 10.6772129923256
7.37499161698590 0.629434308940560 6.45097004100627
9.64302112723205 7.54941300844082 6.26216532222356
7.05543688410627 7.00820448999149 5.25326364287975
5.89453782623739 5.96684100496385 7.86714039831211
7.57281052328138 0.924852544065411 9.29128405092270
0.845742883301057 7.68529265395567 9.47814833755516
7.71793049781179 7.66834042769955 8.18033352930769
6.74449683424275 8.88924279764173 0.242816135005478
1.34425671100401 4.58022918673857 8.01053221950237
7.51625370518665 0.696662366671597 1.82576024140975
1.09327146582658 8.63745265802001 7.42390631613654
4.73525068527914 4.70535049737298 2.50247812185374
4.64209838011599 4.86864209402854 7.99492375714674
7.59101089793477 8.09733502469212 1.45190376460161
8.85789581687597 7.19241530764029 6.68516277244182
==================================================
Total energy (eV)
--------------------------------------------------
-741.167523608721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.15509362099637 4.096418867918344E-002 2.137934378824880E-002
-1.22291024510969 -0.566889184033929 1.44282026791067
2.15910573279176 1.44268859945725 1.04646722397206
-1.21551495464800 -2.84729398733690 1.12525216799341
0.582821713020066 0.218795958409151 -2.53627198986505
0.119778958338023 -1.47664643435860 1.07099780719695
7.269293182563175E-002 -0.507440149024038 -1.16780037681462
0.636581536886772 -0.407591609447436 -2.66214892765345
-0.415100989960228 -0.990267731006118 -0.776617115401253
0.731403737338258 0.117241594903421 1.28740685643706
-0.594917418826160 0.488297529393632 0.833903331720201
-0.927390105945385 0.933769989553747 -1.07042884636920
0.304369600150216 0.430563742466774 -1.98212767700454
-0.705735041410534 0.987587780757305 -0.449113793800589
2.292849298362833E-002 0.469116350551332 0.675576067190410
-2.54573807907681 -0.627084420768379 -0.159202785371325
-0.144106013733367 -6.313089384142928E-002 -2.19077862321838
0.301263390223930 1.53140267288429 -1.08657414080098
-0.289966610333392 -0.570367964164452 -1.57891497032400
-0.475300080716154 3.282859366174223E-002 -1.85254243035475
-0.205766349405471 3.955037511211262E-002 -2.169429527414957E-002
-2.43708559998917 -1.64956055167224 1.60014360020961
1.61703327309091 0.925580496360042 1.21097647415734
-0.218634250988133 -0.364424909711117 1.50595216472720
-0.517472767481937 -0.999275120637764 -0.122214431007063
2.40442857362565 2.53048655527809 0.680065096659851
-0.321167012620400 -0.315203359155334 0.861823201319392
0.378652858528055 0.793465332630871 0.165073238199429
1.27669194193225 -0.930980700963048 -1.13183057620860
-1.06210037540621 -0.579569057535409 -1.04053681816835
1.58853117642714 1.87385428177455 0.508308106844145
1.74509798007008 1.25553690014138 1.51500728575305
1.09156300299564 1.62767670901467 0.939726698443473
-1.29041834720198 -7.058283959702238E-002 -5.432809484483486E-002
8.003060521487645E-002 0.867617947622559 -0.300435976564665
-1.52170741895361 0.514872214841871 0.223375475276728
-0.529436546778434 1.46254937752985 -0.219128847927334
0.596815218823978 0.171390036896570 -0.517553210816649
0.360029925137513 -0.957633075999394 -1.00267438880215
2.908704602420135E-002 1.62166309161052 -0.978026110638992
0.482405517112848 0.677364463480763 -0.746962710507613
-1.28777379829224 0.430700293586010 1.26296867989042
0.788479448614479 -1.33282662975496 0.883353698935963
0.334009510499680 0.386073936529478 1.81204853955533
1.05936571415369 0.614312071352319 -0.425912988449033
1.57489608225252 -2.97361090698327 0.182327229234820
-0.615817980652522 1.12562155265758 0.361915472761195
-0.659109407870440 1.46840290667899 0.292686434227457
-0.449146275932315 -0.774744445671120 -0.814712620461652
0.806010812998324 -0.364979265715373 -0.891040057585999
0.706267378820495 -0.330503594611185 -0.431419762760497
0.882923242471637 0.136745986416460 1.58455349401556
0.683076588887261 0.962071588304696 -0.309905102857637
-0.647314645655511 0.474628355245346 1.36483547637993
0.473755902130874 -1.07851806136067 -1.08986078224489
0.233342153177098 -0.818397195623077 -0.134395386403373
0.105276996756669 -5.864625309396379E-002 0.141434841348957
0.204768848662340 -1.09529164023760 -1.44556730383326
-3.896360312498626E-002 1.00765279141856 0.742501542491805
9.845981292775889E-003 -1.42538398289099 0.637856968058736
1.19401619361245 -1.15015747303482 -0.993508215421485
6.236214999239269E-002 -1.62068810626652 0.821766194037122
-1.00427005297489 1.13739184908064 0.463898863841175
1.12188922129270 1.38028939300420 -0.753209264560096
-0.433496273652877 -1.37878811214500 0.126215525809550
-0.545225475737166 0.351888343189443 1.25085692733099
0.862048217085500 -0.282127435003853 -0.294698205572951
-1.23838235545056 -0.389287460224698 0.292567826685101
-0.290055499854234 -0.958700184450819 0.359392843317550
-0.414455822049824 0.586514663173478 0.306074942087681
0.829832810327132 -0.607113899923911 2.11298956589074
-0.129672354348232 0.833587232431118 -4.540764874904066E-002
0.711177980120942 1.35325358605934 -0.365652134485146
0.419626564165013 1.367969011373997E-002 -2.049452616785817E-002
-3.945112321333820E-002 1.20560250574137 -0.591966760737718
2.32577454707657 1.44052283520849 -1.24657502198560
0.884248645509738 0.231848199416670 0.379401703905226
-0.395230746730028 -3.772413729216924E-002 -0.500250787689797
0.160718926539210 7.955792502918328E-002 1.18733186799514
-0.638287645849414 -0.954622482533942 0.103044500259383
-5.550480242239438E-002 0.754220427600725 0.159994396275973
2.545144199701229E-002 2.000513253289103E-002 -1.09574968343997
0.282296431606876 -0.905224068137133 -0.803405649292033
-0.267659428412637 -0.204081144579409 1.53312200476947
0.340280511055701 0.299126185387128 0.376284208840041
-1.05690969628606 0.520228229260518 0.845254241752534
-0.324108946010626 -0.505985369335278 1.47483916290830
-0.955485654704385 -8.433743599036299E-002 -0.116334556245263
-2.58105196582874 -3.27390325698235 -1.73065295029494
-0.554132889867783 0.247187052459406 1.53888142188046
-0.632958927955347 -3.740540958654597E-002 -0.291818428330555
0.997561695833887 0.628846609728358 0.507445186952107
-0.149778157673660 -1.14961477665033 -1.97153090620559
5.345147630319478E-002 -1.32794928077414 -1.69410950005154
-0.915470090960408 1.36055291601737 -0.474195991473857
-1.43315783425284 -1.87518435402327 2.181478736965505E-002
0.426437146261119 0.335528171484395 -0.410350866928117
-0.635881777933012 1.50447879727638 0.256083050768008
0.580081637836707 1.62536242571854 -0.318846925023404
-0.493542203357512 -0.523356033542723 1.01371542928333
-0.777948711891575 -0.804153115429133 5.796997035581367E-002
0.160890455972220 0.150843684916304 0.445694534327571
0.328149363422553 -0.801270850878939 0.879745151160524
-1.05132610400628 -0.673807464099491 0.376073661909266
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-9.10395666829736 -2.02712805858433 2.48428449022901
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.7877966023542 -10.9390671385704 3.71076350856338
**************************************************
Configuration num. 607
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.126694170690713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01582338479739 0.211362186347916 8.664146161982163E-002
0.826185950617453 8.96412118302331 0.200030855054175
6.320625688454576E-002 6.850547641369595E-002 10.6952378776064
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78221209942759 4.02803495995962 10.6595771308954
1.56206781300119 1.81844087429318 1.20792104927481
3.74005900908915 3.88493443438975 2.63451526453527
1.56241582721634 1.83495185362501 3.85613114766786
3.96688804833268 4.04923529290103 5.27922539616335
1.49833395808796 1.86291165829075 6.55800943368725
3.79730493531856 3.77918456531649 7.88108327468873
1.55397087016733 1.85799417857165 9.14610418211563
4.49331278273259 8.72141012371778 10.5701723737003
1.75633118767164 6.15598784846809 1.30128904041004
4.09235874161619 8.17518869947656 2.67931265373720
1.96242990465483 6.22593511170957 3.92950202133770
4.68346508761876 8.83275079212383 5.36511256406709
1.93456827496051 6.21922349421855 6.44912276223867
4.14551145266385 8.30806695853554 8.00983078534877
2.04524864039682 6.32589399315152 9.32902358411940
8.76987251393830 4.38870618750300 10.6385522585251
5.89258823507983 2.32898158216677 1.39499942777366
8.22983513804702 3.98137403422935 2.59640439502368
6.04367267538681 1.92413026727581 3.90660789759095
8.73082331166265 4.37443550936936 5.19334488817893
6.03226457353676 1.95086341251663 6.56590714875729
8.12327844293783 3.99659628299484 7.84139654864439
5.89690611296971 1.81772153965821 9.28015308920840
9.40456821626702 8.89711983851401 10.7236006771409
5.88962711791523 6.00739091467030 0.993271176545272
9.21124351617976 8.86151070674173 2.84188263057650
6.79941809280417 6.84400568571389 3.71035391537695
9.31141248029585 9.00905838279806 5.43673502765692
6.24477752727618 6.02951485438840 6.28340027554677
8.81269365456630 8.82398185526919 8.13450944034976
6.84248210547551 6.56186369958703 8.96389780788385
0.765228863684119 0.878400740855462 5.25054122023162
2.80054073948444 4.69905742211147 1.26437070995077
4.42075535475089 2.95504128017315 1.18518750610414
2.40705093433457 2.55958581527174 10.5052803716531
0.705935753425301 1.09788821947695 2.53528796828970
3.02163495505177 4.77317159403355 3.95275939674667
4.56694616473286 2.94031066769911 3.91344600525756
2.40079772963714 2.63820588405652 2.55546700131567
0.668361110272367 1.03876519619748 10.5058313410035
3.00743552887240 4.76403047316790 6.62257510499483
4.51803458223642 2.97169975528770 6.50936730400434
2.31870879688903 2.61292280653113 5.24808806511400
0.690093596585803 1.34518036747044 7.84701125061437
2.93322092922836 4.80969684508317 9.39934252256305
4.53451181968047 2.96982912281354 9.31170220783078
2.38704836100735 2.86007222378149 7.88701268203179
1.06685469367741 5.21583623924193 5.24256195546244
2.78009319905054 0.379767942602719 1.13460926287465
5.06964490601898 7.53213980342990 1.25270995153706
2.77029368335418 6.98789720342427 10.6899562181651
0.993037924607596 5.63242687188619 2.69505098547992
2.90050338584432 0.331123550558123 3.87086770116222
5.28363894544810 7.81789369814806 3.90891189499292
2.87760301068741 7.03573582217115 2.65276726920986
0.776366675225178 5.51593817604523 10.7601500112917
2.89813402337257 0.471740033318221 6.56474377584584
5.14525332665382 7.73575736157831 6.56142840836021
2.88157830341825 6.86424449599367 5.22549522568599
1.07842036060594 5.58728462216450 7.92221090165347
2.71678188610564 0.400988516870598 9.05036717082398
5.14090166726586 7.71112821523156 9.27165717410085
2.82337773916996 7.11628794122075 7.85400944259582
5.19987322445699 0.870853825606855 5.15559345258488
7.52799936752129 4.70299717671071 1.17851538747857
0.302543038160346 3.20238825401853 1.21915932424387
6.65082054634989 2.57262463527051 10.6293437070788
5.47432376054073 1.12023841745048 2.47546197734865
7.83967234189397 5.05854884681821 3.83045997187911
9.26402778888876 3.23289068393760 3.95760244021241
6.86270463909104 2.96602791940506 2.75574293614808
5.06862409292496 0.807371177288497 10.4057216972901
7.59709750629419 4.92666756930398 6.42661970454635
9.14516117394729 3.39575061381928 6.55773020226596
6.81319221103889 2.72629585338494 5.25022161110208
5.44860330738977 1.04983589094142 7.89711221877654
7.79241077264606 5.07334475644336 9.13055138362000
9.17160839551217 3.49609085226288 9.28368938544560
6.87005706580485 2.90569067660259 7.85818023342181
5.34036512401854 5.07258740473931 5.34590621289961
7.77375758964397 8.54121053904757 0.623035364437628
0.918166226735118 7.77837122497203 1.34951578716105
6.86524794239876 6.75671324579282 10.5213968137175
6.05442710668749 5.92396250783241 2.63443727977393
7.54699157765541 0.793306733854525 3.99923758099986
0.949945673552794 7.83205532315423 4.01826530377392
7.86655429480295 7.66532740937057 2.85091744544263
5.03729007060385 5.15124087249001 10.7318714360369
7.35464514353310 0.498905403984191 6.44500968609502
9.49073968782998 7.46740038787314 6.21953832320451
7.21464109640030 6.96280985866389 5.27827777876420
5.95284296944853 5.91230071630660 7.87381758264035
7.52539224235013 0.806906950623271 9.20247329165933
0.919855594892483 7.73505194859118 9.38891150922586
7.78067056391514 7.59396408387458 8.09664101606689
6.04730320750401 0.147773725909312 0.198061995375242
1.41964462065119 4.63310033879698 8.00657540173845
7.74955349013805 0.774247559656281 1.74162063649482
1.10861093173615 8.50834397338354 7.58778246806932
4.73604862917381 4.78625480091587 2.40873997695394
4.86434936567757 4.70464839408339 7.94849793733226
7.77135266199786 8.07999793014564 1.51116792076151
8.64217066321097 7.11212248105537 6.64280330116171
==================================================
Total energy (eV)
--------------------------------------------------
-741.703677167465
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.510756377203920 0.521719070984551 -1.47207672634639
-4.604438860163353E-002 -0.244373329656704 -0.229444941223229
-2.23067417182364 -1.01407423837315 -3.387787477413613E-002
0.656816667455496 -6.654140437152702E-002 0.968995406179904
0.368704191953143 0.363849009958370 -0.386823344172994
1.68841165764588 0.986040613250021 -1.59518709009780
1.39515779326116 1.30699299821205 1.27701234803543
-1.815596188911792E-002 1.00686797627548 0.873673549151417
2.02055698801612 -0.783239394070799 1.61171933741804
1.07430498598927 0.414344928896545 -0.714396646087535
1.14398269915534 0.337259642569846 -0.526064407500181
0.172754167714876 -8.849807706047162E-002 0.190760920154487
1.49641377475063 -0.378883849758654 0.209951308624313
1.62258226346161 -0.993006651884042 0.691317788055480
0.388528509686520 -1.36289894774410 -2.49676364508291
-0.159609629730636 0.674816820934596 0.197494922060006
-1.22049580958015 2.43084058750927 0.353226689928459
0.639608898749449 -1.52297847452949 0.382997815004449
0.194675882444050 0.343165081539475 6.313023181522939E-002
0.233507684476524 -1.42750775075507 2.01178888843969
-0.143074574222810 0.532050304942533 -0.789002321436889
-1.104455296443079E-002 -0.545375563681680 -0.717976446438561
-0.882335343507844 -0.927886780213618 0.583587270818086
0.122042808749597 0.980627387308269 9.851990693793314E-002
-0.640017099209998 0.226643557013631 -5.087793290873514E-003
0.377840066729451 -0.206649204415537 0.206065804113473
-0.968064221752902 -0.504555563342443 0.926162488340786
-0.100846411984054 0.167310874897043 -0.470142415628595
-1.67988566449617 0.247215141539604 -0.809734887929041
-1.14285826417138 0.632710010605639 -0.503190546838550
0.263124871084137 0.723775465561087 -9.858358298318626E-002
1.15021234497828 0.713010300033384 1.35513117775152
0.142985962867106 0.624396473209746 0.384508177217534
9.923620329870986E-002 -0.575605408147604 0.126457224570561
-1.07171354605056 0.311813140910595 0.546185024998073
-0.524184507968617 0.274403919584835 0.511003205750515
0.736139429902066 -1.41457887616313 -4.393003951875998E-002
1.08002762345791 -0.923975982694190 0.241562891319576
-0.696557515622260 1.62611142146092 0.507751433065153
0.235811648152097 -0.662228364487598 0.126711228120040
-3.226796566083545E-002 0.297772400594244 0.514456922014851
0.168533783061763 0.496505696138067 -1.40085558238796
0.650180425354168 -1.07283104861759 -7.902357427279534E-002
-0.315542870672576 -0.751178227136895 -0.763459726049893
-0.251990446859932 -0.780500521874083 1.14654735206399
-0.597196897464547 0.375071478548163 -1.20304579537221
-0.357607642295287 0.216405617731917 0.215164912440498
-1.29846388779828 -2.05307410348479 0.460797643858946
-1.08630256966193 0.406675804719057 -0.663139762910147
7.028616787774884E-002 -0.622896530299165 0.419010233026864
-2.02674487569818 2.03732729561469 -0.363857323220505
0.513968533019929 -0.374709239671235 8.884621368601180E-002
8.790719315574461E-002 -0.267059581315885 -0.498803186862657
-2.65857023455579 1.64866363323181 -1.37180662977374
0.465320548983362 -0.769663266017602 -0.120824300461898
0.818639478273564 -0.118576105407562 -6.632312749085003E-003
0.508554682008558 0.355178726616560 -1.46357589888952
-0.939742546338170 0.925099553389045 -0.199765058018055
-0.285056301233119 -1.09819426263343 0.385619125317878
-1.30308601717063 0.161082280713271 0.550906758034486
0.416852302325329 -1.08771796432059 0.314510476594269
-0.269556588702678 0.587542091548386 1.34281329333655
-1.63373097517201 0.981069665043662 -0.908691081729373
0.560938936872256 -2.117621680298930E-002 0.868052221058428
0.555493166087189 1.24683931936746 0.198080922615011
7.241641699157934E-002 0.386326788874620 -1.02197517691024
0.406209736820191 -1.47317649626672 8.467607073954946E-002
1.01632644682830 0.153361931063947 0.964214332087049
0.546437511711148 0.609703514575960 -0.572597971357659
1.09650565006859 -0.582766549092116 1.37397684814438
-1.08760693229825 1.29684782381840 -0.164490189250554
-5.203573762872828E-002 -9.531534442285408E-002 -2.40875712916360
-1.02709754217027 -0.977140035456685 0.464223822991259
1.19253930038491 0.473019013707910 0.850089164751122
1.27334512506043 -0.425650454844780 0.613553093059654
-1.37898545314320 -0.697726677151567 0.237931465930162
-0.937960096564838 2.359479602647340E-003 -1.36622501172730
-0.528438302853960 1.08159963097695 0.117387016737414
2.08909497517451 -2.32195508568419 2.988159227023075E-002
-0.332262672138190 -0.457778424415709 0.481997527697855
-1.25931261959705 0.569659824184511 -0.251731989079405
0.863509560971611 0.855977252601201 -1.44175856354157
-0.256668293574163 0.558969087323124 -2.035978672266312E-002
0.732532918626643 -0.475664394470749 1.33595555481360
-0.111813943153975 -7.613827466187055E-002 -1.39056981352710
0.869893932322370 -1.04151416443942 -7.927751604696907E-003
0.459378443327082 0.424592874508571 -0.282299247772568
0.670493902689438 0.838273933145660 -0.530165044937590
0.304818175227290 -0.237446950152163 0.417895707023362
0.718298783217767 1.30624996503960 0.326697587568590
0.163050643322710 -0.706938960255522 0.935958425900429
-1.08175922748189 0.119733127323081 0.602144142652804
-0.516630373960678 -3.173073794400504E-002 -1.96567037469106
0.580193222532534 0.115160742180037 0.553771479054815
-0.998349459982215 -0.576963404683270 1.37305323774354
-1.20692413466845 -2.12424511543631 0.627281705984937
-6.879663034311014E-002 -0.824094990549207 -0.265401201730626
-0.369567995160428 0.631838219035731 -0.170785673255035
-5.174463345494008E-002 1.37156342460904 -0.601354754783906
0.290936494492521 2.573401494178450E-002 -0.915095515609503
0.938165216915416 0.574410736451040 0.110562073758359
-0.747020242939542 -0.383466381758636 0.323659584136806
-0.883392083486700 -0.782297299278591 0.847941507807238
0.563191857098587 0.392864244615304 -0.288795738069218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.8374194945295 -4.67416557455665 -9.25689013377916
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.82681678465309 -21.5867658096746 6.39663949808186
**************************************************
Configuration num. 608
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.126694170690713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02069257275058 0.205296668589944 4.853112103782550E-002
0.826142451249459 8.96402318064978 0.193550140089156
6.318806210321562E-002 6.848575617989888E-002 10.6921591078128
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78782132452386 4.02816939878886 10.5205142049243
1.54783260154336 1.78096653369169 1.16423063583131
3.66427834841831 3.93928935683718 2.59836595697326
1.65208526396116 1.72992258278643 3.86567113182043
3.96763005226160 4.04066807718345 5.20598619855912
1.58580866458232 1.86344229487191 6.48321664019401
3.75133292832303 3.80262045740000 7.85379375951867
1.53243527125468 1.81555987134079 9.14919748234928
4.55770047486541 8.71014177648188 10.6103859388825
1.83327882580147 6.21248112548128 1.34868683940352
4.09807419198568 8.25997904639186 2.65844307553280
1.87256293261375 6.20680943424097 3.99509057382219
4.79588523579820 8.82891491357217 5.24420721342704
1.87483655245680 6.20424703356116 6.52012879999107
4.13380551785968 8.27878806540479 7.87582929667395
1.94278182864115 6.29945761506552 9.38477519657626
8.74812607210660 4.47679405447487 10.5733062528358
5.92375853630167 2.29805749445534 1.39768746929209
8.23544936923864 3.98925116880113 2.58319300245949
6.03640908542565 1.87666862547083 3.93346484644956
8.73545362055729 4.40406140118156 5.16506233193668
5.95204493227747 1.99688817855295 6.58930343184062
8.10763591901292 3.88948935380875 7.82975740963763
5.91987961735983 1.82628119990624 9.28948071427191
9.46741314084559 8.92294116902135 10.7432824911999
5.93555112239452 5.99880671077654 0.977239335478282
9.16157054184007 8.89391399287114 2.78330077526558
6.84833974381152 6.83576212110433 3.63252055586829
9.26417443809988 8.95600615623139 5.37299032129317
6.19316609098747 6.01179610325697 6.21926121438228
8.96024610789141 8.85942308628365 8.04790292249989
6.78351939833530 6.57541249243124 8.93384101306994
0.707328308521234 0.858438888824317 5.27437234091623
2.84837438988743 4.68130570993123 1.25847448372328
4.47368489965897 3.03998884962361 1.24867539231999
2.35558176235801 2.64188213521043 10.5329205172102
0.776236158702451 0.944371130206277 2.60802192311570
3.03015877215473 4.77871672976615 3.95377119971888
4.63450453338405 3.03283802836990 3.95986790049422
2.45896282481211 2.50847009828312 2.52574880844144
0.646572444732428 1.07365132964562 10.4583649303494
3.04987552485247 4.78722501556496 6.56967724636677
4.45042662188609 2.87241539428996 6.45976137973938
2.39121889732470 2.52933876072766 5.13378640238215
0.710327614669248 1.20866113198931 7.81640928974892
3.02669376728202 4.83780181839623 9.34413271359726
4.46295244286610 2.90221797705387 9.30975491482483
2.35636717362954 2.80279771214620 7.88286972946724
0.969264792053250 5.20551364367252 5.19549276696559
2.74569666152756 0.340513637813648 1.15556297594296
4.97780924222748 7.53092531807942 1.16252766813832
2.78561609681160 6.92307231269152 10.7017938181302
0.957705522283702 5.60320630839093 2.65429290341914
2.80983602327303 0.405001818211845 3.80470521024717
5.26327597266520 7.85771221125890 3.83815095687521
2.89873455754437 6.98684062654594 2.72155639783297
0.910763666640308 5.49338264314424 10.6539940538889
2.92560629846115 0.559829505410771 6.52642794972425
5.11497254129964 7.71491041416579 6.47132088825874
2.74930552287808 6.84360306825642 5.30291613729362
1.14615463844094 5.56955860963271 7.97340649578130
2.72973413792676 0.527905736376283 9.19150580926223
5.00347239512300 7.68514304971273 9.20734470169706
2.87282885721292 7.18525483145693 8.00570861611001
5.27539083953292 0.872834014066299 5.08250477241883
7.56952801090332 4.65875293841350 1.08486651258301
9.25920709819176 3.28580997920409 1.29277375872031
6.72593310933842 2.49934991911685 10.6426562459206
5.51269653550063 1.13836263168493 2.49709079679924
7.84735745291861 5.03937854486428 3.87248081677599
9.21641434916085 3.24218055513066 3.88027297702218
6.89147740315281 2.98251349335718 2.56035048089839
5.06052287610300 0.768530408864190 10.2939976856274
7.75187370772813 4.97974868135832 6.52409893981981
0.336932108133549 3.19328611652807 6.45848639773214
6.72714288372423 2.65840399885689 5.21928215411262
5.38247389799077 1.03582002703015 7.77637423248811
7.66868167812880 5.06205569958125 9.07227121742137
9.14629138377965 3.44096643551454 9.25059522862530
6.87646862879679 2.85393680089839 7.82353488560551
5.25808596397245 5.08650221953016 5.39879275555135
7.86143379149852 8.46062919403992 0.493192147440496
0.951384316014364 7.86555543826303 1.38077073060151
7.04551588980048 6.66399621038951 10.5685526896859
6.18748614648498 5.90517016407425 2.53957988701845
7.50045857120662 0.757279228935976 3.91531033988287
0.891526688567760 7.82497678512473 3.99278453858156
7.82980716031051 7.75344687852720 2.76289166191890
5.11051590628170 5.08869352905608 10.7532820488060
7.45769528875851 0.652877289728442 6.46159720492643
9.31552275916362 7.34838080918500 6.20621069084350
7.10850936778033 6.93014684869180 5.21740219193118
5.90313733542393 5.93801064323862 7.78770033677815
7.57958202455895 0.811170813424843 9.14473467098986
0.767333755784411 7.61392360323924 9.47780442856087
7.77692341996740 7.55772070465868 8.04178154534498
7.10022144486226 8.98583636310666 10.9118412507614
1.38757199394397 4.54881774611230 8.03127966672757
7.81080561035060 0.936188427536357 1.69581364784836
1.18224956906007 8.17539566925815 7.45682320870057
4.66339926386430 4.84677084140178 2.57325050593808
4.89188183299582 4.60642784822938 7.82044809151981
7.67864161706990 8.18420400429663 1.40091534462561
8.60415947787247 7.12242721785874 6.77800054927004
==================================================
Total energy (eV)
--------------------------------------------------
-741.670323327238
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.75796012845681 -0.970264125040454 3.29149175456351
-0.448543336672423 0.860164775051225 1.79435673588677
-0.492312159709158 -2.32887157592580 -0.791145854241399
-1.68066213063210 0.586487569975552 -1.05776570595157
0.453244225317138 -0.587360380867151 0.633291839432401
-0.489754210743621 -0.541133110490172 1.03632964927710
1.01676494078620 -0.280111483560888 0.615608714252858
0.905165737304249 0.869843712923390 1.242278622215459E-002
-0.300296014897791 0.329658764607425 -1.62711825021954
1.47188265577526 -0.446850926859341 -0.634536784166966
-1.29891700702840 -1.03702553858249 -1.07812111324605
0.363113590184942 -0.283453947430398 -1.24076615242141
-0.609167929620023 0.625077597363953 0.813694851861998
1.21938851897564 -1.01733571097839 0.103522796366553
0.293928981633958 0.688347874759490 0.320553205677659
1.40363418428307 1.28606868665630 0.861803307510519
-0.347066046110407 -9.308686004525270E-002 7.652979994719590E-003
-0.575593260552693 -4.390912224483690E-002 -0.542800630215468
1.07910344254539 -0.872194011872702 -0.980119773946014
0.503656584970342 0.517134724239357 -0.429596568033674
-0.238175851251260 -2.26876835967997 0.107043535722661
0.746740176681886 -0.616458706443911 -2.03669217040187
1.16991569686331 1.12305045147527 0.545329254841924
-0.460062399914217 -0.797905880484058 -1.68542855979937
-0.653620774889041 -0.158497632614920 -2.31507243564768
-0.315390714208805 -0.741033810670548 -1.99869185342773
0.313244567829799 0.418918700844178 0.949654964024217
0.324366388793166 6.424921074917625E-002 -0.137653089133098
-1.19095965526128 0.990431809573897 0.183468288531002
0.541424320509654 0.976950621756656 1.30987598082362
-1.11986328641877 -0.144056485091668 1.40912859276688
1.29590063593180 0.847030878656790 1.63614693383554
1.02256889761927 0.566075316639967 -0.456404769593777
-0.991834721335984 0.408536800235789 -0.349101742254751
-0.480575327995769 -0.622571890585916 -0.803329953748332
-0.475594833972862 -0.178687515268593 -0.226134439029085
-0.162056935280366 -0.160012355074111 -1.42804053181919
-0.841323130970879 -0.289041673243880 0.806036744807294
-0.944318702057241 0.481263378491303 -0.956677661381931
-0.163275900780063 0.779587057783817 0.350917882482406
0.103848672303757 -0.288937434036267 1.64959640735407
-1.15836247175185 8.809550508137753E-002 -0.410188121847375
9.179340903520908E-002 0.767094559311492 0.195611914181798
-0.408432510394373 0.294716043334493 0.558950011683288
0.390055349464640 0.162925970493263 0.371366606242595
-1.43954569275292 0.743167677181821 -2.47117438444532
0.690384365622836 0.943461946024406 -0.182736688815716
-0.508917814741643 -0.529841128747510 6.326789266915948E-002
1.93191290934492 1.90277677443672 -7.265401922980214E-002
0.496835630593875 -9.774508729507669E-002 -0.303250485368948
8.005245990706822E-002 0.511801648960191 0.843292086929400
-1.094050019851914E-002 0.368109268420321 0.376899608956049
0.482404224487453 0.394123131726830 -0.226414321702085
1.13501283064422 -1.30971624692211 0.780501776537725
0.624570518707727 -0.823867599245602 -0.371985473511441
0.825605769579003 0.752128415669410 -0.513700438678055
-0.865637641019742 -0.593615494789043 -0.384664743749094
-0.165681784778920 -0.709565213375686 -0.304455464480538
-0.752052421203954 -0.257803520059867 -2.856498129856955E-002
-0.544289901973097 1.04030131789327 -0.159117606159658
-0.255758421681643 -2.08490354774644 -8.772293896865851E-003
0.304749992228073 -1.25437531657791 -0.501312507861126
1.08409481001595 0.425533425117616 0.421780855573506
-1.31742459755746 -1.52415590439935 -1.16061544632653
-1.17562869570929 -0.737382566706874 0.792819599826175
-2.101023027258365E-002 1.48744968146138 0.360373786612684
0.888095912707352 -0.108469809970206 -0.690628504800466
-0.202116980601760 -5.056931285081499E-002 4.041529819985302E-002
-0.554698578366747 -0.525003914417030 -0.941853521607872
-0.451618517885059 0.600740296886180 -0.150665818692324
-1.818098399290026E-002 0.440101348676758 0.542394261666564
-0.252441308926592 -0.515259786025416 1.48255035802837
0.165622238798182 -1.21075976802381 1.63980485849974
-0.502852849745266 -0.195355134521332 -1.05957553860401
-1.56101156411560 0.167225784868729 0.922296232368481
0.469972527352351 1.29176672696673 1.31101623915935
-0.105854595387223 0.188738230750363 2.02065678836731
1.44269301843458 -0.986093329189652 0.399176485717020
1.06825011029888 -0.636624009972889 -0.268838418312264
-1.24546175024957 -0.413895767387621 0.492393348022499
-0.706571953758415 -0.268728381857458 -1.41331900614057
0.411108600332251 1.17048030250891 -0.613206735075327
8.107539106382759E-002 -0.533209689690002 0.235276245517481
-1.48829633242954 0.499257246209346 -1.08518887607207
-0.743233973378743 0.237372138519416 0.148831657669593
1.13066138133899 -0.689368245841361 1.14798113229567
0.249390548341829 -0.581435438032367 0.691910177856957
0.131160906283924 7.972593341793706E-002 -0.214405851284173
3.613314129053966E-002 0.373148283370199 -0.375450666172403
1.12612681466806 -0.899895285404368 -0.163646740569533
3.19027465475156 0.776363002245517 -3.09727435312691
-0.374638990579221 0.612345227920578 7.357192496415618E-002
-0.456417885134351 0.241718804484622 -0.493078788305473
0.166955173555992 -2.941599801416373E-002 0.268970251440504
0.374991108004681 0.839419365899463 0.403487314160541
-0.264041144979938 0.112991171784650 0.721487756290873
-1.35286037307184 0.705412460766357 -1.05231700269731
-0.395558437502591 1.42244756628353 -0.202706905212685
-0.103007478377425 0.418493386139634 -0.796260178481017
-0.140182604242619 0.933712588329192 0.367490938724549
1.51783603576356 1.17955024199531 -0.202401566858641
7.892972304348480E-003 -0.210462733756288 0.638460792774857
-0.338666683727483 -1.42920621768464 2.03686626685779
-2.41488940747026 -0.600558921054172 1.89450211146227
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1414235593107 -6.55177361981056 1.65067851710385
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.6194616969702 -20.8372203463520 13.2814121859118
**************************************************
Configuration num. 609
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.126694170690713
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02101147961174 0.210089687828945 3.153333502190243E-002
0.825639306101893 8.95939106464288 0.179119765555319
6.316208055333168E-002 6.845759633401384E-002 10.6877627257118
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85925451929089 3.99379086061028 10.5286633770671
1.52118209027200 1.71754926429076 1.24342332073740
3.60034041995681 3.91165481533839 2.60141604349149
1.57350678748840 1.75025555025344 3.84511174172598
3.94740481960344 3.97633718947260 5.21749394489055
1.54039961396242 1.84106382814814 6.51819410772019
3.80197100486737 3.77271542712491 7.93550589733589
1.58372941518878 1.80617314581989 9.11865822594187
4.53864287033007 8.69152664981184 10.5711120628394
1.86587638547914 6.29358168418149 1.30344708664822
4.07606860141210 8.21602091227990 2.64835875972585
1.92660106073593 6.21589017664868 3.91545339301996
4.75585157383105 8.83353457862554 5.23911884599659
1.97301866956905 6.16391371217356 6.45942072148251
4.07525371760846 8.24265614185232 7.80153930439722
1.95387642537983 6.37981859010775 9.41304044297100
8.73117779662359 4.49224067503647 10.5008019662780
5.86665283741086 2.26969966165007 1.41493896831014
8.21746094765904 3.97546721208699 2.48594915671654
6.02085918927397 1.90153837417640 3.93510586719035
8.82454979068297 4.35605879014190 5.09041363480650
5.95019769017580 1.98257675712983 6.53829984440646
8.14574591357170 3.90037852923946 7.80353750717702
5.95447598486740 1.85549678765246 9.17913471226792
9.35810614357186 8.93459279959718 10.6946641894550
5.94403087632174 5.92311012946210 0.861639414509452
9.20152720438966 8.94710570857987 2.75313226866761
6.90812347624849 6.85744342714261 3.56066772567471
9.17186274937320 8.92129448142104 5.33783954539881
6.08541782364936 6.10566768971456 6.18786269341160
8.92090081469969 8.84753336280198 8.09539280847050
6.78132305863424 6.58489755585865 8.96094991742154
0.721209518840112 0.920174812496767 5.17187296146454
2.80101245693309 4.71874471168578 1.20194956391204
4.40698605175276 3.00171494648793 1.15862838873896
2.34831056299943 2.62089326147686 10.5452827454581
0.826477577428366 0.882716825709885 2.56281721023006
3.03294726439730 4.79915233420435 3.95399040120916
4.53711516874835 3.06187697932141 3.82316392850671
2.44575312188918 2.49695037653602 2.58683543543387
0.699698340754224 1.05262664995539 10.6018339279902
3.00258459350618 4.77146443495287 6.56857344728018
4.49481190095495 2.93271999748159 6.47225505934509
2.39898319144423 2.54362646289227 5.15773561227576
0.744326656610118 1.19687707615054 7.85444719376751
2.95189753381618 4.90517840329463 9.24123524229777
4.45265431562978 2.86909117022156 9.24139511113210
2.34009602859846 2.75256271550592 7.79573029502107
1.07265759716262 5.26005422104555 5.14219317889108
2.76942994803791 0.316401503360609 1.21273999123878
4.97166343228694 7.48770877412193 1.13697526839108
2.81222816924182 7.03519972183760 10.6793178536803
0.984361643968847 5.70001244294500 2.60959704447612
2.87824682844770 0.364246622777722 3.85591820579437
5.33914342044146 7.84717350229107 3.71297507350459
2.89391473228469 7.12527735462292 2.68173530254998
0.820516657668067 5.58404641804377 10.6930925076896
2.89643948896955 0.482976921756347 6.46772625576324
4.98892219902714 7.57519667154397 6.39618203460011
2.71314149674390 6.91163692121384 5.19381206405608
1.06940590138970 5.58329758540762 7.95699981790906
2.70941848541879 0.419076544988540 9.16461940883502
5.02903935719385 7.67117356173595 9.14770295819253
2.79238261515732 7.01224927480075 7.87778130609215
5.26384125199016 0.839538994480643 5.25785282553304
7.62245402580476 4.83177785921296 1.10966295101272
9.28639928017621 3.35763953191725 1.31092762736244
6.66159600234809 2.48520348169126 10.6903281188667
5.40208968251844 1.08857152225817 2.43872266141922
7.88600875263680 5.04148751980698 3.79611134710537
9.26514565025508 3.27599334144801 3.85567527305569
6.89160918679165 2.92633338509148 2.64978507980645
5.10845964570541 0.722075167390713 10.3220331107612
7.72644258681640 4.91751988269625 6.40643880712220
9.28382676645755 3.43285076072223 6.56936752178918
6.71031331391367 2.75154884556266 5.28529456981239
5.45301014119245 1.07596769724923 7.84738262830152
7.74734221842463 4.99398328642510 9.11806808547496
9.33839854651225 3.42295797368561 9.20789148508813
6.76983448053353 2.88232763776692 7.97516640465705
5.22246831541272 5.12549017388396 5.26181652660246
7.78216778098589 8.53206064937878 0.440375247361003
0.936472338550643 7.80519186883610 1.37816460135823
7.03732277184322 6.68950077123107 10.5304394830634
6.14462328682904 5.96141391736665 2.43788118475296
7.48962499219072 0.707575330576038 4.01338309374133
0.954285644313717 7.86842968559058 3.98544059233057
7.85490476972300 7.87027224831352 2.68589157950751
5.20859946997794 5.03047084552849 10.5540412756970
7.58289171334811 0.717756852281621 6.52541302348679
9.34225372426109 7.38503017607828 6.09237586110187
7.11937200863599 6.91072363221302 5.14778728993882
5.85646813903504 5.99414913834013 7.74701159515001
7.69900546356100 0.908695461253482 9.15301992329163
9.74817192829188 7.80410270520808 9.60225654716240
7.71257294823886 7.63410892463383 8.09316557502901
6.68033844139732 8.98930342427857 0.274386409421872
1.26982697018031 4.65980591242049 7.96441750893290
7.82167083692819 0.949318937740043 1.69407859535464
1.14360144336572 8.16945779799023 7.46242053276720
4.63130543277227 4.90341025438390 2.42479687244639
4.80188917765516 4.73768835883763 8.14962047611655
7.58681151342041 8.08473272531879 1.45979816631195
8.69078081570440 7.11944251610533 6.73296936623273
==================================================
Total energy (eV)
--------------------------------------------------
-741.543833250467
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.00844456055971 1.08201838130581 0.344988429601088
0.930993617596255 1.56020955281397 -1.71488297277068
0.426467354151702 0.532125314799588 -1.81133669140222
0.164320878368395 0.109092222017909 1.63102636967287
-0.332195339067012 1.66185928084239 -5.313441497569955E-002
9.272449249219779E-002 0.331717950727345 -0.916016786167696
-1.46539197649818 1.39035598536105 -1.53564738681334
0.358141920936282 1.51657176353413 2.71325356471300
-0.192628963263814 -1.09775031914977 -0.146046702031069
-0.251127390128438 -0.822534676896236 -9.204763159283090E-002
1.51160983243641 0.374333392451823 -1.09494316473781
-0.472469790885589 0.304171878164600 -0.781349342264887
-0.307812254134440 -1.10717277214021 9.435235601492134E-002
0.141469030701306 -0.797788359597609 0.663992173381649
-2.886562658459652E-002 -1.38728218782377 1.82635406267467
-0.257275086115364 -1.33043729751587 -0.919258442474739
1.59302106756444 0.464549438984636 0.966695159804311
-0.501277452081657 -0.174857454893767 -0.526281877684553
0.889715315095831 0.803802732507045 0.669895110594156
0.264946644029614 -9.938650602941619E-002 -3.066080377929318E-002
-0.913294470442727 1.45178524863947 1.37381776983019
0.655129097108748 -0.922113869396881 0.782198546613168
-0.588849132982528 0.257482195205028 0.194704316186186
0.829153163136996 2.540010781865549E-002 2.57591810856794
0.410243448653907 0.794689761437350 0.610371139840329
-7.579598525285809E-003 0.786215284650624 0.814009073200099
1.03290152826952 -1.88201760767902 0.690583132467343
-0.948037183653954 -0.775344678937143 -1.67713116166924
2.53178849074017 0.448598074779561 1.51675091524386
0.611559223022154 -0.669790100900800 -1.35396077758984
0.346369730484982 -0.769949278389733 0.437761530877152
-7.731909108438295E-002 0.545160100665714 -1.35293261500721
-0.203104212351789 -3.808697102246514E-003 1.13537319623200
0.264375879917175 -0.194187223563549 -9.594152480307910E-002
0.223391370268863 -0.481788808353980 0.627101209141676
0.311876849032155 -0.400626565373798 -0.129362511266340
-0.801249564236242 0.587978961765407 0.282465926451490
-0.434410848501113 -0.585141788171841 -0.316106674518135
1.27433585982887 -1.28602411514455 1.67214338990526
-0.335629320684431 0.839392231085941 -0.893478252078633
-0.945315076272574 -0.856477149497675 -0.561562791765447
0.782429292731044 -0.787635497734457 -0.447207880296440
0.309027977734393 0.178136348926334 0.736502616876450
-0.753941170411250 4.738746335547629E-002 0.364915452754697
-0.353552925315471 -1.05723690721825 -0.781499251344447
0.521988074794442 -1.87205468392671 1.57938580325783
0.264164866299654 2.808933644785084E-002 1.32524935273225
1.68094115495593 -0.147758590647067 1.22315547802307
-1.19044951220041 -0.783127562755397 0.335236412303707
0.582087239981310 0.785064169407394 -1.22555075112898
-0.161438065943739 0.743516226941052 -0.788323996379257
0.427623718518420 -0.244503250823319 -0.115132646685343
0.858666622342085 -0.403775401648809 0.312847511733409
-0.626630757405146 0.218517114355695 -0.390127250384373
0.296714873640290 8.336900620585157E-002 1.54702407801402
-0.390708331861643 -2.07980962928614 -0.208291579275250
0.455115785142096 -1.06182567914640 -1.05324030948383
-7.710323455856538E-003 -0.295794376698505 0.407518859731909
-0.162457303435278 1.21857057876858 -0.687792775399137
0.932767712820884 0.647826974782248 1.58702171560780
-1.09061103859707 1.97126388382366 -1.05361249618970
-2.076866275575148E-002 -8.675117047261638E-002 -0.836367179320604
0.214125960444622 0.703423721000899 -5.870086373410811E-002
1.09723348143031 2.05496194624010 -0.276497149973317
-1.445781029497068E-002 0.816043973314010 -1.32535375485909
-0.235040760259599 -1.11471478418973 -0.534840704174231
0.277163166827215 -0.851520323521799 -0.805046208433006
0.489507826783445 0.356581738455143 -1.11262475947802
0.843250523444422 0.729771568223881 1.33624810421268
-5.062003708979152E-002 0.232439651758548 -0.317646069801480
7.586096387747206E-002 -0.915577689027320 -0.147385712273028
-0.888690126602346 -0.484143179692673 -0.452449856576421
-1.69189606507760 -5.669074869198088E-002 0.319189260649936
-0.866127318005821 0.482266891576089 0.629095169871983
0.722195903473850 -1.51157031596613 -0.781164433859635
-0.425397473664086 -0.512860263630208 -1.33977952536748
-1.32855368654457 -1.41281676311455 -1.33025003409017
-3.365455810509454E-002 0.298461742974077 -0.772689909021935
-1.33488743265825 0.500618371164722 0.261656526911927
1.41522118492596 1.44540384552572 -1.29388428831993
-0.481203687341033 -0.303665513585832 7.502370662796150E-002
-1.14565650974353 0.253074113413441 2.55165790515969
-0.725783383384556 1.48890255865364 -0.468214349398164
-0.939765739464181 0.459352806969603 -0.787120201239153
0.645689758674771 0.365543733692251 1.67453168400882
-1.37676686813063 1.48951902055201 -1.35432337247754
-1.20157199851426 0.208185160371492 -0.220067110153329
-1.05987891466031 -1.54092533553288 0.732754969752757
-0.795059755243420 -0.298961972531940 4.209347146648564E-002
-0.586520707360132 -0.289434723346040 -0.890516882433911
1.25525399381361 0.403587071288761 -1.01240220471088
-0.713087300119296 0.927920789623312 0.970580275562110
1.74095228413865 -0.470303486880427 1.41257603963277
-0.541315524143455 -2.747255715396404E-002 0.400884090203031
0.692993862416709 0.843170243438482 -2.04217888319510
8.002993445273225E-002 -0.315082173885670 0.195106680316813
1.33933952213147 0.126604508562753 -0.740148589079744
0.578047527329119 -1.95116351278510 0.378995120717035
-0.314044972904821 0.886570089500994 -0.684806180269457
-0.589974427450964 0.606989268888603 0.854244908639185
0.121269618693524 -0.383809791392623 -4.381727958538445E-002
0.243784128175440 -0.419028144069413 -0.625017774225684
0.872279162727984 0.295268654478699 -1.06611148353257
-1.51128259788338 -0.441537750460804 1.18367298801640
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.0289719288229 -8.65254248677667 -6.59517885017054
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
0.753275681190829 -21.4061333875083 9.29497658779238
**************************************************
Configuration num. 610
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.124702319296724
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02687696823854 0.226517560185148 3.233765745505816E-002
0.825047620900424 8.95406711762925 0.160016801922256
6.324374299239649E-002 6.854610536095149E-002 10.7015809654638
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80397391294422 4.01426419378799 10.5669110958456
1.58838053084163 1.75660354009668 1.25429293165274
3.63030996552823 3.91358319659877 2.52706200292482
1.53778803079725 1.86919233510114 3.90287976001895
3.86860633020373 3.93918112704632 5.21877895177299
1.58887209412178 1.82368641740805 6.65204252586055
3.83328741867738 3.77270987486534 7.88812620637122
1.51913636108618 1.84116493751578 9.24358297570556
4.55890906859075 8.58095452638080 10.4812924240332
1.88000895847936 6.26237261289774 1.23817098929717
4.18744272739513 8.24826988796216 2.59755236594819
1.98877929913174 6.17739127732197 3.93573441413465
4.65957199609234 8.84001390103764 5.32463497207895
1.97793884075323 6.13697648558541 6.49924798731223
4.02668155175702 8.21541421917884 7.92349334879938
1.94328881627422 6.34224744800088 9.39651999213806
8.83968481317948 4.56626256307646 10.5519005546250
5.83364309195171 2.29582564550998 1.36831221818110
8.29681654595177 3.96482464240859 2.49791544260302
6.01728686230924 1.88577868581907 3.93960239556525
8.75415658125834 4.42001989192455 5.07374483432557
6.03482853849659 1.90062262297111 6.59298820292180
8.14820159858403 3.90768156211861 7.82898021131108
5.90610580482928 1.83334585466922 9.26920599260478
9.41257358672166 9.00263595905855 10.6942639682947
5.92733382894851 5.91751701912881 0.925149532045528
9.26837126095504 9.01514508860528 2.74875644574159
6.87268627976826 6.89174045552271 3.54278821874395
9.32595864413631 8.96098680098335 5.34390863674044
6.05743591808876 6.06788832298231 6.07125398750726
8.88873485597931 8.75321484283621 8.08031225736913
6.77907669190167 6.54055596966650 8.95988262954911
0.639033848593253 0.955182700075254 5.28761426530326
2.87395326145083 4.76259660518760 1.13887893460471
4.33979812022251 2.86360027430584 1.07105178475247
2.36149376197037 2.54094424778563 10.5383366252476
0.714307356635904 1.06465525745961 2.62149071671319
3.00787878269184 4.67516605950099 3.84282538998453
4.60161918511460 3.03032618756109 3.86022383826400
2.39597111541745 2.60012714907776 2.55978361219212
0.706498374914422 0.986779697681746 10.6048938500762
2.94937371354009 4.74048856149676 6.52515344961384
4.55314229816475 3.01887488237384 6.49800145589269
2.32973041475143 2.67634656872935 5.22632590470303
0.745392093654020 1.18877904052543 7.87693508458948
2.79544453537418 4.65076645738579 9.33648436403251
4.55084192307730 2.99528254454592 9.24979950659440
2.47870072333734 2.66474726487238 7.96654358600572
1.01653246692150 5.25659234074183 5.14379824158402
2.84303748339271 0.400947010611014 1.18931469681622
5.01497621928288 7.48003862534499 1.12225349631444
2.82694840147891 7.04610192674963 10.6579234166323
1.06939944505501 5.60544245488531 2.64693182046946
2.85051565017811 0.316095333070358 3.82945014847649
5.31902799744244 7.85996726873248 3.75172069017539
3.01017138756210 6.97771423677152 2.66677660928626
0.906168198622281 5.59194653310684 10.6221740066645
2.85215907715857 0.533173498360322 6.45990319906746
4.89089989071274 7.56588232889390 6.36659180088818
2.67703818283060 6.95568367319365 5.25589323175723
0.967707285793702 5.57466329491508 7.87088289237254
2.58124940225739 0.247704924876086 9.08629631487429
5.06846588817958 7.63106176676610 9.11333519806343
2.76981771393754 7.08530141380552 7.85803667138755
5.21272087079879 0.886264936263872 5.18971172595865
7.62238059977418 4.83955824383021 1.06662332835972
0.345290459837636 3.22444608935669 1.12604964554686
6.71842883628768 2.55193798403287 10.6953777458930
5.39259827175552 1.10842235985486 2.45053123075468
7.90803055465145 5.00166797059403 3.73085197605690
9.21154754000087 3.19531643103431 3.76376212434434
6.79722503892984 3.01242518520486 2.50208125638943
5.06758269588963 0.680733550121000 10.3422527964501
7.68107461578886 4.94887000256043 6.32193478413552
9.27415248424099 3.31417498924945 6.45867205673615
6.73639802278471 2.75307913761383 5.28108024224501
5.41387494824718 0.933375997333955 7.86239042503045
7.68888128972688 4.98466675270686 9.11610960715830
9.30236506176544 3.61484181257310 9.13853795199311
6.85786095068302 2.84757228389422 7.91873883092820
5.08217101673016 5.12442069674003 5.19625841978794
7.79662085816267 8.69564742867725 0.596730651370404
0.895519301763327 7.80253735552593 1.34832196565541
6.92168553168630 6.86291716472071 10.5424722811861
5.98686709109750 5.99181710177141 2.53356213467578
7.49326538615559 0.744063715470980 4.01641240086092
0.872939743048599 7.82755720041050 3.94701956462866
7.93199009910094 7.75039587250901 2.72851764973847
5.22154841678984 5.02473937038604 10.5646487556937
7.45647874197507 0.735152976635846 6.51831414491288
9.42062519385696 7.42573455256574 6.19605727759617
7.05452789811129 6.96257240458096 5.12041411190355
6.06906780283542 5.97239070896410 7.61201448460538
7.63793058487502 0.864942266829604 9.21637467843040
0.825694476613005 7.72682599963874 9.39790042660545
7.78144146630574 7.54877258089730 8.14899527022884
6.89251793045373 8.95479460751757 0.235247275529390
1.09916173083938 4.58305440355587 7.95007789451086
7.84130899881914 1.05921303638933 1.81562263754944
1.09038729466086 8.39090836212690 7.46752616278358
4.83492320481219 4.68164392538696 2.43326643565499
4.65325578775438 4.97374293173788 8.10140246265571
7.78740419961387 8.12235344062825 1.49485442418296
8.50798060758697 6.98549318660506 6.40879812409566
==================================================
Total energy (eV)
--------------------------------------------------
-741.270630665171
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.669233713826966 0.116848679743913 -1.12953664517776
0.494949460458478 8.589965314753945E-002 -0.685424563068181
1.48050087212963 -1.29032277769792 -0.455776498271881
0.475581464094232 -1.01920315432928 1.00345976620375
0.727590141501399 0.418048954986478 -1.37025756638535
-1.908328760724928E-002 1.23231956486870 -2.49925170870952
-0.392964454308040 2.04345750455194 0.387785714065937
0.455916915273303 -2.658805555387158E-003 -1.45098032094835
0.168822488454372 0.429487680291977 1.23679920444104
0.213520746834761 3.003713716544862E-002 3.10005407782581
-0.723106733566726 -0.732226028407612 -0.519790311593954
-0.414850182179908 0.441792924434165 -1.18240896738819
0.862442268779297 0.213392092840219 -2.18005131327407
-0.948769213839921 -0.202899406209034 -0.114521341370519
0.311649565353009 0.484023008732292 -1.94304539468107
0.157496492574441 -0.336006824158956 -2.02966661141729
-1.87398342112306 -0.458585265537074 -0.391407792403518
6.374933003213247E-002 -1.49511978439297 1.246064997323374E-002
-1.22112724875337 -4.420533836703646E-002 -1.83065190651806
4.289527072768920E-002 0.315860841521886 0.276190260076875
-5.395618361093953E-002 -1.03314665456174 1.30446220844866
0.869334226929641 -0.707381196133344 -1.10455926191065
-1.08891264858893 0.151124550141209 -1.96065511415506
0.686189211330630 -0.715878437358071 6.170598731745676E-002
-2.40768674105353 -1.47114541304625 -1.20403220018873
1.14459662728801 0.930554810008236 -0.797361060734199
-0.997807151394045 -2.08058209267785 1.82006912091242
-1.42199494499447 0.167512522157936 -1.39574351452235
-1.78807225236028 0.642757480832518 0.739708310150814
-0.706936985380030 -0.806359306919971 -1.20936877389258
-1.84197570245485 1.51415388682348 0.790833773810898
0.510415257086947 0.344049430123531 -0.922960559870773
2.30794254657202 0.615550354841132 -0.438319494901232
2.143418821163274E-002 -0.732662042600101 0.626346134133396
-0.945432511427435 1.14065883118334 0.511250883502650
8.973430814068295E-002 -5.330752429090038E-002 0.371301502312695
1.28757519022956 -1.12592922677487 -1.42666594926374
-0.975516965647135 1.54266202669690 2.06641428531243
-0.597417480191720 -0.770185703372217 0.850057194259625
4.650750789530019E-002 9.028890690849252E-003 -0.247077490236194
0.403563267345995 1.66743715665447 0.263939268634066
0.342368183648876 -0.714796618033967 0.340161222270473
0.300501010757898 -0.851151786752429 1.20606038197413
-0.127244734917288 -1.39179218089103 -0.338144777680395
-0.206314219916647 0.792612983652749 2.24737623348398
0.210264743955407 2.05612421319607 -0.145940389732328
0.628367226885343 -0.820557873482746 0.673635028242918
-0.365612681834532 -0.489383779606667 -1.08233540225950
-0.132339310311640 -0.250053283085071 -0.289437841852299
-0.382022881324317 -0.552277292604243 -0.248063420544386
-1.48226656905877 1.41048477823339 -0.614711580481400
9.702422304778109E-002 -0.683820049227740 -0.615958469573745
0.299006764566337 0.365714220067137 -2.09079049195153
-1.49448862480498 1.71018147009824 0.560242966198484
1.17514895157382 -0.158637005157467 0.939526217206857
-0.199535332854607 0.443361019683660 -0.664949321733911
-0.262822692683574 0.404651468098320 -6.704183768857348E-002
0.142247358124062 -0.963755163741739 1.50972154677386
0.228443426109534 0.518313584655543 0.911319258176357
0.586086209242847 -0.506820389667717 4.566266949606202E-002
1.02935245020004 -0.328202262789331 0.523765349873146
1.44560916422431 0.482942041377944 1.26509187341422
3.827419644536361E-002 -0.355784647422904 -0.229072060430361
-0.297024125906276 -1.09026281900458 0.484886580595332
-0.747746233579320 -0.136552109539437 0.219566905543865
0.353463137840130 0.220394308719795 0.185834253959402
-0.225160354081162 -0.914524265649960 0.690658436906861
-0.645035348581148 -0.600920473637500 -1.27222436999424
1.04898237604136 0.617394812636882 0.354402858637414
-0.718349188455800 1.41999481586236 0.403235698727659
-8.155462816320604E-002 1.41316878351837 1.79692497028108
1.60908453435545 0.239232019230019 1.47096248926446
-1.06757030819636 0.709002217794162 -0.528066888644044
0.688860656413365 -0.637874678564309 0.711967669792585
-0.685276446785472 1.33713607530378 1.57953540432387
-0.848613377649997 -0.710178887512991 -1.02088191908632
-0.328021721048568 1.85819658131198 0.101761135636775
-0.303062206089746 1.63414027971593 0.629846942049152
1.50420083861381 -2.47916600437786 1.24327418967234
-0.367619126604342 0.161666083258900 -7.224883971283545E-002
0.885712595331065 0.969310166515656 0.561763975204798
2.55911972793468 -0.660740537568870 0.936888251949359
0.490363348179150 0.757385107150951 -0.604659785881593
-0.261974469680622 -1.30519630376081 -0.360304976590471
1.45007646319557 -0.572148815512699 0.176925081976920
7.062977105492547E-002 0.272049103183495 -0.581174844202562
1.19702146397713 0.247829408205999 0.449090644941458
-0.393154596349798 -9.180213761124068E-002 -0.543377211667894
-1.10329969964856 8.644781133061023E-002 0.706262883865869
0.822977793345901 -1.74842277103877 7.686981893998621E-002
-1.73758513419224 -0.351288708777600 -0.282143158140340
0.307848944449365 0.147707558844774 1.35734964647224
-0.235999861414567 -0.210109286067937 2.69929572605311
7.728134202725659E-002 -0.356295948369447 -0.602140481131168
0.470005995228255 -0.482528076157244 1.77584122178807
-0.510810020086852 -0.204758007455674 0.128311800488871
-0.795649750169561 0.134378652024364 -0.497077040465183
0.500015719983495 0.732138351668822 0.196086353491100
-0.519517040906923 0.611340386719589 -1.26146065965724
1.13660702128982 0.127041359704268 -0.632383171847561
-0.378733471253356 -0.234069275094654 -0.513637827204498
-0.529171114378141 -1.00106144387447 -0.392121679967136
-0.871189490175418 -0.158469866149642 -0.112748238669732
1.54827016048129 0.659018779088187 -0.411698665392486
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-23.7435829683936 -29.0353818765932 -17.9241263931869
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.79306252513895 -13.0892619686017 10.5264835996199
**************************************************
Configuration num. 611
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.124702319296724
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02682210053683 0.222342421928212 5.464147895696839E-002
0.823861346917643 8.94148227050211 0.154777358466500
6.327696236963379E-002 6.858210985443215E-002 10.7072020726011
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78032382589158 4.01830205537658 10.4715099837385
1.64447407071236 1.72647625534418 1.20453613635479
3.62491841461485 3.86312127535939 2.52302166931341
1.58176654751257 1.81878317891245 3.89450775398970
3.88423833610516 3.90147822990882 5.18799704289924
1.58412835814698 1.90097149815169 6.62504330274014
3.86887995622494 3.86781421707341 7.94092219050629
1.56766638106461 1.73487872558732 9.22523379786585
4.57827223142338 8.51191110630843 10.5187920356261
1.83622743618701 6.20497496456722 1.35567940583543
4.12639379650660 8.25476322925904 2.55233859061473
1.98958403733103 6.20510309168233 3.94252145297125
4.70661017300917 8.83801466226025 5.26363893997597
1.90160333747002 6.07277349845330 6.48229196831598
4.01569530740625 8.22838821678456 7.85218590800018
1.94180024784297 6.29398028179647 9.30137008734793
8.77273163430134 4.51215531555054 10.6177006597272
5.84331500388992 2.30610119217968 1.38970269804099
8.23512731562822 3.89422412412404 2.46956669684030
6.01722930388046 1.83002998495312 3.89636502454005
8.75346737109862 4.39306785674400 5.10283759909834
6.12279531620447 1.89277214952679 6.59343563810890
8.12892492821575 3.93442963860150 7.75785742908341
5.95095773821804 1.79605388083688 9.29275023638356
9.35117206435351 8.90201144438274 10.6441913912276
5.93896801263646 5.92331920603895 0.953212234820162
9.20052257022192 8.95752784880135 2.80307700415538
6.87909576208872 6.92563390454181 3.50130498467114
9.37430313278588 9.00470080137674 5.46592755788602
6.05393268257358 5.98398114091946 6.07970107945331
8.86359677139528 8.70794724288160 8.11460116777575
6.73835242079781 6.52652260063546 8.94504273799432
0.758223007537754 0.997654625710571 5.20484563686253
2.82671982936444 4.72427211033893 1.22649924499625
4.30443451851363 2.90448711901371 1.03043795847216
2.42512305275788 2.50159306026750 10.5496845002757
0.672312882724089 1.06203461411408 2.51742292945920
3.02226958774152 4.75640396786992 3.97201423598444
4.50436709117164 2.90253745352567 3.92243541151403
2.40054854903475 2.63242561399838 2.53382179663040
0.586424462955819 1.14393266120089 10.6134654725080
2.97404547955532 4.65914299046859 6.56324137127376
4.59799350029733 3.04196082454694 6.54149080901535
2.45077690988538 2.55855400436066 5.17499383260936
0.727832376955628 1.24475719921789 7.92368380983434
2.78040925155045 4.69910699373273 9.32437467714126
4.62753779831253 2.97451824950102 9.21879635498818
2.53581981171406 2.68609902005075 7.91912895947633
0.959790978538115 5.31334550264792 5.19965495562122
2.83193642985151 0.404142426987776 1.21028137742825
4.96280041464120 7.49778772964282 1.14432921612231
2.83545335575005 6.94823893141387 10.6435960049117
1.06433634815900 5.66222700101659 2.62436165256661
2.71815061508444 0.473907423402431 3.85023864897200
5.37360990848977 7.97682372016127 3.76452795880228
3.03528753885452 7.01242165487358 2.65720981221741
0.862942903026628 5.63411394227439 10.6418516506728
2.81151011994231 0.491601377459510 6.57647180509111
4.89939416545724 7.66885706684278 6.45672269964416
2.70834364376973 6.87556778563290 5.31180419567026
1.01458665971988 5.56043875767479 7.91306051812085
2.63187299555872 0.257723432546604 9.25695319140155
5.00548434408728 7.56011789787100 9.10427553488325
2.80498907748479 6.92625099632494 7.85563085138278
5.19554284238798 0.895322143609807 5.17913339749838
7.61587945500428 4.86667031335482 1.12641954412794
9.28315726708189 3.40095093513730 1.16716402870685
6.77881614992070 2.47682668802792 10.6330263405853
5.50660040431605 1.13823511302521 2.46628355975192
7.84422037367868 5.11420413080593 3.78219658396447
9.23926254366251 3.33731167755257 3.92923760483222
6.93374423695489 2.99735301081908 2.61541550315542
5.03018121585901 0.678456477733773 10.2675023157276
7.77840564021016 4.97772999122601 6.35122586809024
9.28893310133750 3.40326676010790 6.60906551900938
6.76105501080808 2.60126009938441 5.19984400352266
5.36300446640218 1.13367701561851 7.84493556220299
7.68129656684009 5.07137582179504 9.18812288461310
9.26335046660305 3.46921082155238 9.31933083560688
6.88770698220839 2.92366480753024 7.92503353956111
5.04254859454793 5.10369026099705 5.23532763525859
7.85100709519271 8.66997313149032 0.608141288616724
0.979208668594723 7.82770496047816 1.35127360591784
6.83349210367582 6.83501823324400 10.5406558642267
6.09920908731034 5.97605481215580 2.53014884346985
7.49738133322992 0.710100006805989 4.01707491932708
0.970603810244667 7.80567074627566 4.00374653471078
7.94162036380967 7.76285806382770 2.69072377986485
5.12343000778713 5.04404253655045 10.7072916810601
7.50703787980402 0.662568389091122 6.55786355384651
9.33093393292158 7.45980701541075 6.25902805334297
6.96386382901224 7.02700316558932 5.21299125879221
6.03892178292740 5.80851428966159 7.60986790734701
7.54097122263359 0.720758490029707 9.20796115428574
0.957413497861709 7.70553830496591 9.44124922713853
7.68663090327551 7.56607181140658 8.19022113780195
6.98930000048750 9.06864362538873 0.193371168706449
1.16848670207489 4.59614831959044 8.16727321591319
7.85268017481516 1.04111985040807 1.73312134483348
1.16528430107102 8.40806815021634 7.53021227906897
4.84595988954775 4.46004811907433 2.29393149178710
4.61336231353959 5.00323243010547 8.27645878892666
7.72728576868095 8.10627921815480 1.61424710018421
8.45824482394741 7.09864089338330 6.41614748165207
==================================================
Total energy (eV)
--------------------------------------------------
-740.803601723954
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.554160394145942 -0.474855161417971 2.13342251604193
-1.51590785058729 0.156621557615582 -0.187184334606230
-0.878359896082318 -0.364032226792979 0.698846026140718
-0.155126481229767 -6.254406714575279E-002 -0.949009409228325
2.581018280266389E-002 -0.361407684762940 1.87197258706157
1.12870380133334 0.315224170574775 -6.164618372154157E-002
-1.18718984674101 -1.30142974308883 -2.40460117957503
0.642781932304257 1.82333478622627 1.02272352349674
-0.590262194225430 0.415571480796824 -0.613915292869025
2.15331914185521 2.03322998497428 -4.46022963022952
7.969326712346932E-002 -0.452698888353464 0.871280074094010
-0.361696556526627 0.734691405548817 -0.108563925809236
-0.848194667377971 0.402985564371241 -0.339723460755779
1.14958407539258 -0.900461879242259 0.397787288062262
-0.197694672077489 -1.24759236402026 0.774998602028943
1.26648674812829 0.567645241307484 2.33042526433840
0.419390514996892 0.760136016476979 -1.90401899124087
0.761485004204211 0.686762624888966 -2.47700481219986
1.90959968245159 3.59274703897750 0.975096714286132
0.287647743764163 0.601130084469571 2.51745279165337
-0.372707210855440 1.76046840875712 0.614625538908121
-1.24923209108427 0.813087369308550 -0.891094167730484
0.460954767569479 1.37685249591056 2.24877094170399
-0.736414741621000 -4.622077332046287E-002 -1.06546305687493
2.65215071304368 1.18642066280630 1.53717848868587
0.297492964722020 0.275415620950636 -1.58152119866745
1.63753660550774 4.022250616367462E-003 -0.146165345609660
-0.632662425919270 -1.26542363917345 4.20926812151514
-1.11764228319026 -7.225044873601240E-002 -1.88630158631557
-0.126864184917881 0.249217775083658 -1.17190032138599
0.398970298971885 -0.312587744415901 -0.502596039412763
-0.809830450495398 -0.491090016810043 -0.282247832449502
-0.906770309226530 -0.257619940196462 1.69640465249600
0.317424001268251 -0.526130388229162 -0.340014908040405
1.82132941816272 -1.36154000145952 1.24006174473042
-1.658869049380463E-002 0.600231510486012 -0.710213443468458
2.05514026203338 0.698367115243941 1.33769500200412
-0.161078715380457 -0.529973491152994 -2.12039040788824
0.737611250847838 0.346501133660911 -1.04276359946408
-1.06133481249814 -0.786887220212125 0.266025354923796
-6.986497173014672E-003 -1.84221387106198 -0.525753191231125
-0.762868856905849 0.698974737862733 -6.214515155240365E-002
0.925139790717756 -8.499142312893591E-002 0.207228128301500
-1.19360225417969 0.370099750092380 1.15696826271719
9.913580537374245E-002 0.201082726514695 -0.530244377446405
8.874358698733721E-002 0.303030444631780 -9.491944949749978E-002
-0.704858603378986 1.03473658666559 1.56223980766118
-1.29760152041183 -1.07342185993003 0.304329898606325
0.355733397247647 -0.738810572747723 -0.806737454336629
-0.106261661834166 -8.786307747562215E-002 -0.444078202218055
-7.633167642035027E-002 0.425917487926460 0.489590518108585
0.196150539373838 -0.720857809851202 0.165322677206341
-0.927463990450150 -0.913076401153014 2.05363082223326
2.23105170638272 -2.26287570634156 3.069382223595150E-002
-1.49244620468709 0.103966240761917 -0.758517935676420
-0.661168138905302 -0.604809151997659 0.578404317023478
-0.902811641724513 -1.39718468531826 -0.122847600930607
-0.512543428755795 0.844315126875321 -0.484281224706292
1.03762272753533 -1.06945963025205 -0.500708858665019
0.394487567432015 0.501434592625966 -0.310926118454225
-0.637284117277058 -0.992000304647001 0.761816217069239
-2.779239194924282E-002 0.412649390704585 -1.49178232579447
0.600581903852812 8.908241680154871E-002 -0.576873516012865
0.242668009141123 1.19993279292388 0.210343957940599
-9.434038217223198E-003 -0.200133761422927 0.282998681807965
-0.685645998970300 -2.916920072320301E-002 -0.194882151951796
0.431145330427002 -0.352734582538948 1.86128276832765
-1.59239801218186 0.140816121183643 2.11433025856751
-0.429845295498270 -0.377637614763909 -0.749402540874999
0.859369197604980 -0.689793610007982 -0.152466293816704
0.708336291818100 -1.52361351981968 -1.47789047503337
-3.36131704650390 -2.29191544326253 -0.579918050210006
0.447468304233960 0.142272233643088 0.820392583091226
-1.33835191591211 -0.404996149375036 0.575734655422738
0.823164683978016 -0.467139833137552 -0.930068619504779
0.198483205104788 1.39427291345234 0.619190568431039
0.594079048615236 -1.07636182611224 0.246015789413658
0.936874895069427 -0.757239409726291 -0.861798196933505
-9.181940976760504E-003 0.641673064330676 -1.00279898196578
-0.552826646060498 -1.33760724621928 -0.778425617171564
1.75888815187309 1.14940099827595 -0.258984494639670
-1.70820029802752 -0.963710939415081 0.834480980131564
-0.684065140706580 0.591679775935794 -0.412479746285460
0.219267129832422 -0.156187946404027 -0.214477700972942
-1.22855522957100 -0.242278000634594 -1.665846820268099E-003
0.933182711645814 -0.616337263916219 0.496624298114250
-0.606200842728611 1.25752931379368 -0.218090419037779
-0.273504175117683 -0.445193496375799 0.279454006871629
-0.344929899485879 3.093670991957320E-002 -0.252254427140286
-0.326618667399038 0.306512551200070 -4.523957440819251E-002
1.38111323316747 0.539882033645589 -0.361681143899509
0.493954249938391 -3.415858811210585E-002 -1.82872034667538
0.363407985088684 0.791446702557712 3.05539610370201
0.347036414925162 1.15404367293709 -0.575855346260363
-1.73556217859628 0.455598098807326 -0.487598996586678
0.562910409000951 0.273713801904558 -0.614174293967520
-0.383498166070071 -0.903703441260319 0.207972260144840
-4.677521688643068E-003 0.160407481893436 -0.312520957728521
-0.387752395541545 -0.244599133775362 0.256742803907366
-8.679469119754334E-003 0.140808173391609 -0.364780230590933
1.23695498541506 1.25554334178243 0.567674243888651
0.241907669172137 0.290675968521353 -0.314576177887473
-0.330767369778748 0.232881139599224 -1.34744054740851
-1.22925730793099 -0.802318265769901 -0.218483965866879
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.8805582849316 12.0768464369231 -10.8917888489896
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
26.8633733745653 -18.0807914466165 -8.54059437055814
**************************************************
Configuration num. 612
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.124702319296724
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02626795819238 0.208554976345440 7.892370231703064E-002
0.823294523080092 8.93535881702855 0.154180115744445
6.331584124029101E-002 6.862424833388238E-002 10.7137808322145
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82925937348112 4.02114522805208 10.5458001798996
1.59148490858089 1.74573659461691 1.18285501816231
3.69229085330374 3.82717933985145 2.61172601168519
1.60172156334525 1.79076308800402 3.85860802963686
3.85754148008662 3.79860130018821 5.30180914246083
1.54485188072279 1.98966823833562 6.60899623769468
3.78594342607884 3.81743659650149 7.91773576818126
1.59584918734754 1.72720517339920 9.21917992422921
4.55586123920869 8.51570779956728 10.5420420496179
1.84356945162415 6.14783733891865 1.23930987068631
4.06992466206346 8.23225759550905 2.54622502634809
1.99384148474220 6.28616721302472 3.91641216939613
4.64257186748470 8.82421925646168 5.25367343392050
1.90624670321916 6.02403766526964 6.41222401611855
3.97942218595114 8.18444657555899 7.90568210973005
2.01567404543898 6.27085151755396 9.32563365385548
8.73944368863625 4.44743086287026 10.5810027128629
5.88713909618143 2.28281480161182 1.37607359657648
8.16135675443524 4.00363819898594 2.57151790439970
5.96688239730538 1.89298595327956 3.92817612624472
8.77648048727360 4.38794664845104 5.22903690877688
6.06419265103312 1.87673415750934 6.49510471531427
8.14544217435785 3.96742951744083 7.81665013499638
6.05781579616725 1.77155698511113 9.24323371337906
9.36674390423074 8.89435899932002 10.7653936827132
5.99243006197991 5.96280361659227 0.916617267504746
9.25610152972833 8.87731411737388 2.88592090223137
6.83344789075218 6.90708552410872 3.61680699823734
9.25910764009432 8.99299624343160 5.48190321196147
5.99400216415318 5.99258011289461 6.10856101973207
8.89972570395770 8.64548218499758 8.10419628795497
6.67390953816159 6.56713865912216 8.98199502225356
0.726698375434741 0.911807542290816 5.19520083532441
2.90133588856464 4.64822107896389 1.18590940861821
4.41477308319998 2.88685530925188 1.14428346668769
2.39476309839926 2.56722397169598 10.5133586942274
0.831212860846396 1.05298212178797 2.51721555374112
3.04513419943855 4.69425501384868 3.90546281798649
4.52760093698521 2.85367821853228 3.92897320985295
2.35874292307882 2.61147368434828 2.53683253084982
0.557736831812016 1.11616437695296 10.4946878051313
2.94138694810087 4.65151133232005 6.62035797724430
4.59106398399460 2.93419782676178 6.53822221118823
2.38162364361567 2.52059878907166 5.24492084898482
0.604602573282274 1.30744030761044 7.90019489208841
2.82095753684950 4.77352582843857 9.25552706105111
4.63657258487703 3.08568311155693 9.29817604191345
2.51252526554280 2.62356718252212 7.92737589764649
0.896528718669447 5.34584349288031 5.18883808843704
2.83195249024688 0.478055158520240 1.20408366019419
4.94933176752938 7.55149261730290 1.21225479620280
2.79186436516393 6.86929266961273 10.6572107258044
1.00756482227965 5.70889458712766 2.66287042105808
2.86602560258232 0.415655782589574 3.87567666032131
5.32137011302725 7.97779532290652 3.67524610498286
2.94173414041735 6.97280874909409 2.68917903694563
0.805820584140833 5.61849039784033 10.6591530360168
2.64765683071700 0.514713409183010 6.64604547471630
4.92400248691280 7.66554690438026 6.51102112004908
2.80859791383083 6.86475085955245 5.26605370600468
0.960265448608063 5.45278250545125 7.92119000446397
2.68130729680905 0.248136464621006 9.19309593371681
4.95634139658009 7.51313941807698 9.17158776649285
2.80053353296332 6.91334726851017 7.85302980811383
5.14736897901712 0.838736583193675 5.16607252343556
7.50642753390831 4.80193483528266 1.09020663214893
9.31800130022423 3.41297379627683 1.33843683642781
6.75749750526396 2.48568392569033 10.7283371114217
5.52918856988301 1.12588314793608 2.47529930955080
7.90978703141450 4.99763695030902 3.85538258396358
9.28068870054331 3.21836961492116 4.01325836895744
6.85299527559885 2.92633177855835 2.63910417703974
4.98813338203731 0.693644141155578 10.3686245674209
7.64144485249834 4.92618294063601 6.39766354235882
9.33168807230530 3.44019393802408 6.62260611890889
6.74908358102879 2.63471479273390 5.20897497252817
5.40844431494375 1.19755042847190 7.86865327463930
7.75521627750068 5.02795957678191 9.11133733662486
9.24323897845467 3.43061782837809 9.34303515192740
6.85803927212996 2.89971665823350 7.87505345869047
5.18247634961935 5.04140962684864 5.19049508147999
7.77657414300619 8.58196780925293 0.606160925903518
0.948325263281110 7.90361325641152 1.32663697991346
6.84543480057448 6.85243265882725 10.5552098343983
6.17870366175796 5.99516511980166 2.52754159463429
7.58868051251435 0.727679081576763 4.13110731536428
0.957186214331444 7.77537265747806 4.02463375583942
7.95370181180765 7.70608537162956 2.78140285257709
5.12342702830544 5.05929422363635 10.7430743587484
7.46818507275337 0.671770835867877 6.56152988826487
9.23425965282691 7.42843789957676 6.26974017490881
6.93859163596723 6.91943109474096 5.19949850817365
6.06806304323331 5.82404552010716 7.73573875717249
7.47112672448734 0.735501962168906 9.18395416375971
0.858994128119199 7.69017579620180 9.33969364408860
7.64551309110294 7.55057311699155 8.19973751389484
6.11819322193686 0.218168595339122 10.7531538807711
1.36632745945395 4.52629869206499 7.86404880669488
7.78339678315777 0.905950398547274 1.73039370423511
1.14476305133479 8.53117607087287 7.42821958291364
4.77186922380477 4.77282138275184 2.63333848520607
4.53251535876743 4.87258098932517 8.13149291551529
7.54726852091001 8.21044263404402 1.60352531952381
8.41800911997071 6.98485642911491 6.42785874091467
==================================================
Total energy (eV)
--------------------------------------------------
-740.137241400840
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.930310453415095E-002 -0.691636637469769 0.379114870175659
-0.441268335682822 1.65525368009147 -0.152779369777325
-8.692113940609575E-002 -9.393473181899270E-002 -1.28571687035812
-1.30518809186391 -3.985200995263672E-003 0.757182217593467
0.526136684534482 1.83010342910714 -2.61005386835474
-0.869158206900934 -3.62658416785581 0.955399768029245
-0.215361934374415 -2.67506659000997 0.785967407164477
-1.35523365919725 1.37337871045201 -0.981450865586419
0.358966844758546 1.26354595209987 0.302875683929594
-0.574117344666683 -0.465409075616093 1.12110126084881
0.443996026375510 0.125531013746334 0.710906854654800
-1.05891120137305 -1.07768830261977 -0.822263372153665
0.238703866113834 -0.960648050848161 1.33960245916663
0.331593056220435 0.982412674811704 1.65475504615531
-0.435926129941448 0.487616435106652 -0.984390591273135
-1.96228444202948 -0.159148727493785 -0.553328839150343
0.245291733189204 0.816682990514895 0.310772838082760
0.427453020757122 -0.862565787582070 0.563488514012152
1.65558311349344 -0.902402564077984 -0.744401652993103
0.969481460442108 -0.719556316503898 -0.231048858584962
-1.05692608610881 -1.07712501599065 -2.09394712513537
4.228276799084676E-002 -0.241779942694430 2.41345330708905
-1.15811437977799 -0.339511632542192 1.74995925358263
-0.627306976387169 1.42346652816924 0.495742310877350
-0.174820495072378 0.479918866254298 -1.57720362757934
-0.693495574985214 -1.65079002705823 1.81532325793167
-0.968719059813278 1.17404480808553 -1.54351884412145
-0.282750768008422 0.802602515793472 -1.13653080538748
1.49519184144263 -7.868889527641522E-002 0.274275733636195
0.564001152044547 -0.253883909408823 3.62502959647972
-1.54508903263435 0.743159544194150 0.540613158538859
0.815754137228880 -0.370152896917062 -2.188584059864302E-002
0.357056862182026 0.641719133752454 1.17885179152549
-1.13319281329193 0.640976407600518 0.389110409600868
-0.919226991146653 0.876259914362612 0.441572405326159
-0.174334223871236 -0.532975060745074 0.286018986177750
-1.66592962790381 -2.30005694455904 1.00991815321883
-1.50108374009115 0.139933259559230 2.23356102971327
-0.725728360097650 0.914065699985821 0.251898790477869
1.59234523847803 0.625622728194295 0.414273512238907
0.934644728038143 -0.894962784151635 1.50339453992086
-0.532022340418337 -0.261542302369559 -2.15175758029758
-0.568949201396532 0.918385407712715 0.271249539325829
0.987368034290198 1.41680198390943 -0.438906242641616
2.01053256392428 0.952546884735540 0.533010977766324
0.754680311305064 -1.11543312513877 1.69176269960422
-0.600885857170542 -0.532696693291784 0.516699656422464
-0.504274471817454 0.307927204889983 0.343250505633456
2.22082110320167 -1.412110883667509E-002 -0.277934864867500
-0.285239720424055 -1.48051223105186 -0.654951885395899
-0.295357057736311 -0.636816138162529 -1.09295652106029
1.16286481397831 1.16638805390233 0.282766912914632
0.785317095297471 -0.629052016916330 -1.52850551765648
-2.37182447428854 0.752195885860307 -1.25189275653761
0.474273730450248 -1.43668749475633 1.41019765164785
1.59917979650914 1.38017494051453 -1.39060501848603
-9.017889837450900E-002 -1.08801984235880 -0.226815121275932
2.11097263797493 -1.75755019130056 -0.836628483247864
0.302847274922566 -0.205605412810251 -0.914074249748739
-0.968148337250871 -0.699061989490041 0.918527597480558
1.14843528341936 -0.234515483205969 -1.38734036742854
-1.01419542241891 0.784366121855755 -0.162171254871982
0.894491444655851 -2.845374057653446E-002 -0.426468739050997
-0.236647219360112 0.723469286836997 0.216940266561688
1.25302263558345 0.809161121789931 0.752967070096254
0.814304391699689 -0.400755363332681 -0.323162163363389
-1.04194969844103 0.414118975986879 -0.631194303511337
4.844932947834463E-003 -0.407213262350346 -1.59706339357780
-0.321916925811303 -0.930345043365111 2.167369051497839E-002
-0.683855285035418 1.09453632799614 0.462977360471780
-0.430734342900876 0.646046279693673 -0.188640995479062
0.344518772545947 0.877541000424769 -1.258397238749768E-002
1.26265287237006 0.576941867098337 -0.604414657825645
1.15724326199426 -0.838950677602050 -0.153383757736822
-0.155202914319906 0.557858898977894 -0.141522419056907
-0.395085322259778 0.892999984819943 -9.007945271757001E-002
-1.42619240797294 -2.42598260001970 -0.841572719446874
-0.459404322610155 1.10862063474149 1.58708950339197
0.488363073804103 -9.461511246093278E-002 -0.671521207499972
1.14842711468835 0.275381358537590 -5.752070808999826E-002
-1.90692420818750 -1.07580943695221 -6.213356262127430E-002
-1.20141731076267 0.532092411602974 0.415025156655705
1.04160643196857 -1.37316385231656 0.209907880151818
0.654727961366546 3.549510306323252E-002 -1.28730530608625
-0.960838560740078 -0.632617245877447 -0.937939416836164
-1.31990751561536 -9.488080999758812E-002 -2.67441114093356
0.547445770550482 0.566149063353578 0.290392351661842
-0.760965293122232 0.132988816547731 0.356126907787326
0.388423844317977 1.05753163154663 -2.457963527284745E-002
-0.795895183209949 -1.372699630557771E-002 0.411863014628407
2.41962756661653 1.25696794999261 0.133192837343170
0.649649130996860 1.18499863101735 0.424792411924469
-1.96939264245906 -0.111799991830881 -2.24111534463675
1.32636481070350 -8.568592315946189E-002 0.450782430096248
-0.323889366859866 0.283716351151057 1.76005018313447
1.06881598485038 1.01383731358291 -0.701212899373536
-4.548315446947598E-002 -1.16413468716775 0.373843356237913
-0.595091942575471 0.764748715532935 0.809053016056581
0.714680641135638 1.119636883101947E-003 1.16439462855406
0.778705463061186 -0.376875018459446 -0.745876310030648
0.286668767395744 -0.508345548606689 -0.624813843197750
2.16016697516988 2.33441576865278 -0.475806523828732
0.908947333672203 -9.526553912349511E-002 -0.697127617580272
-1.74124186500678 -1.08028326059478 -5.526069709134009E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.53376645726274 22.4281646453494 -6.56711341485116
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
25.7487144373328 -11.7017754366087 2.51773554435945
**************************************************
Configuration num. 613
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.124702319296724
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03245247889101 0.199367741573217 8.712379890147953E-002
0.822834815152222 8.93100176905186 0.143155267822944
6.333116185847167E-002 6.864085343437457E-002 10.7163732599891
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86598120278894 3.98707682590947 10.6336058532273
1.59514769562900 1.83372174665354 1.16220245045537
3.71559100784223 3.80804888291061 2.60518427433564
1.50520129487270 1.77030025316002 3.90286639183850
3.81631973932474 3.93340360254338 5.22995559162351
1.47778213808544 1.93764787896194 6.62460738107095
3.77419893252041 3.78802413988110 7.90790761873883
1.55096545352885 1.79850600911590 9.19215181489807
4.56794068498027 8.65656774797750 10.5168060570320
1.88260890992049 6.11945745619457 1.18397601728893
4.06779991670357 8.29540655677405 2.53412885735106
1.97637644557016 6.25581069532185 3.88627127832552
4.68063963432903 8.76894377672464 5.24213261118978
1.97786864717953 6.07777359977765 6.49459122722617
4.00921719026109 8.22662041851631 7.94551518746164
1.94996461871226 6.26433298330585 9.28826589494026
8.77243168226222 4.43120324352966 10.5528668108708
5.92237183663778 2.24969072283698 1.38785954422650
8.20480585684634 3.97664131142661 2.54366013421258
5.96049130755546 1.94039654978569 3.90381560466980
8.69249514956751 4.35755042900404 5.17561759648046
5.98053403709075 1.79555054731628 6.55629819605331
8.08636921696585 3.92114989501914 7.88910005648513
6.07056395763681 1.76287361491510 9.24206461159721
9.38517681484058 8.96400673905030 10.7670929302897
6.01839633255526 5.90544599727654 1.00572136464363
9.29211063595697 8.83492863340594 2.83598870691305
6.84308254329201 6.92857606015900 3.65883698558270
9.24762295909248 8.97461480299008 5.44930636553122
6.05576079402463 5.91347753083548 6.13717656059972
8.84944095323955 8.63383384098006 8.07439310620898
6.60711034096765 6.58065056639239 8.93358152240163
0.787188549865601 0.964662410855070 5.31552513357179
2.85980077510948 4.66914435347836 1.23303355992187
4.40256692603088 2.89879737002183 1.20915525147483
2.37644245888081 2.56144077477924 10.5156622299331
0.873373405540883 0.812909411694900 2.59299007556190
2.96343935866144 4.66291241221454 3.92850664006031
4.42200411312874 2.93486941093701 3.92668319493209
2.42657508557657 2.59533559166883 2.60641965223284
0.682592935572034 1.08478864120905 10.5361122039901
2.95372212597626 4.67468000257475 6.53526041915006
4.45655552725951 2.86662875508191 6.60515399984426
2.33284093470546 2.60876312242891 5.21775129873598
0.633576030229019 1.31430527880068 7.91372078849319
2.80671474682662 4.66479840158023 9.39717496199606
4.66504410427091 3.10145519126865 9.34980818251619
2.46591044378005 2.60821549372897 7.94819504898466
0.981946356461108 5.32027322967781 5.24589207680597
2.77741460145964 0.397211536760046 1.07882979834125
4.89914152928501 7.57139250108688 1.13719660451073
2.74264422825693 6.92527352792350 10.6071125034296
1.07885741033262 5.63677429704203 2.54319113700584
2.78918643157604 0.466169332204999 3.79449843151229
5.34597074113889 7.87434423958992 3.79868258079422
2.98809306326327 7.05167967817349 2.65870227114142
0.707600126662413 5.53501138851662 10.6432987994209
2.62444576352825 0.336328319048832 6.62410767790930
5.00441458892863 7.61688666930062 6.39713074905255
2.81154223097753 6.85291322332372 5.27194657014751
1.01585573863710 5.54060362166672 7.87279773948737
2.68543270838617 0.294904403663378 9.21302564715913
5.07735258754058 7.58360910712607 9.13191960334913
2.80746814057291 6.99275189242341 7.95198944223887
5.12658423651510 0.883142220602609 5.20292359074749
7.51518026545796 4.68823113782169 1.03175933453435
9.27900843218658 3.34928001186379 1.34203854586370
6.77446186055905 2.46207358137770 10.6482922573097
5.49287251143500 1.11414667056021 2.48747803176366
7.78305544208152 4.99464003037237 3.91760439312263
9.23729783109384 3.23121437759512 3.97250132434335
6.81141187757048 2.95492191101343 2.66411780524812
5.02820244609688 0.764480281963649 10.2402623153403
7.61844975868671 4.87427863579215 6.44474411366477
9.27410776061093 3.49393871647906 6.68032735089894
6.63357585480065 2.70007589812642 5.23795632077928
5.35380679638908 1.01112480190818 7.88201262692125
7.72489431114572 5.01613821757357 9.15888371166535
9.32362117547012 3.47638374902438 9.24355822773011
6.93352266598375 2.78758533359199 7.86534197221701
5.09151054675522 4.97799953976722 5.21134917578893
7.69718195444361 8.68773018554096 0.658397969676885
0.921124950052220 7.79901836185371 1.31084953199233
6.82012587532137 6.84184004085677 10.5540816084939
6.11740155345223 6.03992311371265 2.55972294907680
7.51882457349110 0.752498395379356 3.92336285368309
1.01270692974394 7.82277327565465 4.00020763591467
7.97163463142360 7.64841746497664 2.85481978400013
5.00565142724288 5.01075280277568 0.143923733016701
7.43193028107161 0.670170183724717 6.58481888627457
9.34536490543904 7.43161394719317 6.19091761113088
6.95212052435312 6.95488341275866 5.27512760011771
5.94649853373404 5.82343156123762 7.69518076445842
7.58117814195645 0.747070565007296 9.22081259201949
0.785759645563223 7.69776918587933 9.41214975364281
7.63859767730963 7.51452318948390 8.06392051640854
6.95780338115385 8.96473871874938 10.8618308207357
1.05038769015878 4.52416648188992 8.01841325888700
7.91896018661201 0.871369470659622 1.77446632132309
1.25549685125541 8.34879921704749 7.49895410748257
4.77998143659689 4.63841611007748 2.47288707681757
4.53689243632620 4.93669985013771 8.02801470077388
7.65423576131803 8.03017387172966 1.46867307333787
8.52526908554136 6.97244287144025 6.52547704201212
==================================================
Total energy (eV)
--------------------------------------------------
-741.197841067169
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.01229533967180 0.124795993795331 -1.19870045985020
-0.130683718715371 -1.20513237289489 2.17729848620321
-2.67036669502103 -8.169283038691844E-002 0.423860614079502
1.58874067753326 0.384423765900928 -0.108312055675307
-0.263169970843756 -1.44002079219026 0.354395612509947
1.29002652357851 -0.723043226228634 -0.533525140553727
-8.706734317416466E-002 -0.975282293525994 1.22417345155828
0.281206876445836 0.687526382866934 1.720732865646935E-002
0.797269736078593 -0.283681656700261 1.48634979615448
-0.199102553061539 0.738788713787407 0.464044634197828
0.868586639869719 -0.465144981350361 0.365752793368732
0.189442497029172 -0.612187281665636 0.320218403815475
-1.28528327051056 -0.533696984732622 -0.332796639436089
0.367581327235270 5.212523108746304E-002 -1.28045160401622
0.581348791803544 -0.470123794560278 -1.73049730070643
-0.440287452507091 -9.836119050832039E-002 1.22348298984113
-1.02917004575311 0.322927634002169 9.842850652550393E-002
-0.182933093414460 -0.670875375549457 -1.65097660936073
0.148402999322785 0.265829550431255 0.983246409128055
-0.199162450495174 -0.702308488513081 1.39882530966448
1.59504302333447 0.920123554874075 1.52508627806805
-0.675059988978004 1.15634594116332 -0.495465161021112
-3.191678445738960E-002 0.289080314167336 -0.426823031523016
-1.65558875563011 0.342428065224971 -0.511748554591666
-0.624305673950396 -1.34059401442529 -0.663668210683891
-0.720176926398738 0.277465949837937 -2.27374205656003
-0.184096538881862 -0.206519363292809 -0.813176137293225
-1.36477011031196 -0.168755782152778 0.672270148892479
0.537135603128908 0.981298384119458 -1.50102078348850
-0.927796171284575 -0.356606548331661 -0.796955069415623
1.86480147524841 0.472517105646732 1.33716395644900
0.952401265239788 0.671947133702826 1.07632032460998
-2.85071852565629 -0.935746889284009 -0.543871566156656
-0.120436438081746 -0.557868628982605 -0.394090867539268
0.432570580648210 -0.661388202907217 -0.459613551528626
0.539915212855468 0.545274886605351 0.358259265553817
-0.505685741895115 2.45917149989960 -0.944821602601841
-0.623458579183796 1.52716650049943 -0.481139802379635
2.08212444065355 -1.26988959794379 0.127306225973188
-1.84504627153970 -0.962531037557044 -1.59923441975344
-0.997407880047237 -0.246502969881093 0.876811222428152
-0.623284030385951 -0.149314279850388 0.645405628156658
0.917750395305243 1.03251132666629 -0.929990145368369
-0.495927718806154 -0.528677257264987 0.929359165520421
8.312670885746618E-003 -0.560167067865933 0.242674017158904
0.121295672621769 1.10689629203090 -0.617269793917674
-0.200284421376996 -0.574313681859043 -0.566681941046304
0.165485056352726 0.551821278278149 -0.184498172461752
-0.979839167907633 -1.41857062909142 -1.82954357297689
-0.398463223785825 1.07871771391364 0.423864025567367
0.802382701423060 -0.323327100073905 -6.888807527664283E-002
0.440698594157816 -0.576235335296485 0.115185081365393
-0.660979891109098 -0.168638810378930 1.26478170016794
1.80083394191439 -1.59071276368783 1.37060565758868
-1.64499878136586 0.982842304205157 -0.501368356605885
-0.414745633321705 -0.882075646403172 -0.167768190348651
1.93415280589832 0.664062938703284 -0.207324602031163
1.46488373445526 1.11930889193873 -1.06427314981225
-0.749538608395529 -0.416446297470778 1.64600813671360
-0.652618056284359 -9.657386664412734E-002 0.221830274330176
0.171857891230837 -0.664802250617464 0.945550873952505
-0.842216973312949 0.341016852179739 -1.29744780144235
-0.392068483538044 0.371655781383521 -0.206351241368667
-3.726109876626504E-003 -0.657051935097979 -0.719218250965350
1.01975102168905 0.611864026341068 -7.045635004321722E-002
-0.217191385879965 0.644207518101304 1.25924971469474
0.330884248895957 -0.537837128380788 -0.756594186731511
-0.279691640420210 0.331694858312565 1.65237476416452
-0.344694354075627 -0.481684723542327 -0.235544285384477
0.504327179317260 3.779622530026178E-002 -1.77025876805624
-0.741477433632489 5.680465279322780E-002 -0.731357706742937
0.793759372486275 0.819515117174573 -0.749033165958566
0.271549899802671 -0.100660465202382 1.03690572385236
-0.389888945996993 0.419917548537566 -0.542229344352697
0.759424049633954 -1.01773228816312 -0.726677906160920
0.265934320948499 -0.539190813348638 0.468118376223962
0.396984542100881 0.113255597885439 8.481022994388855E-002
-0.401109598086713 0.217902587439778 2.377977219519070E-002
-0.361592143009755 -6.562290316867778E-002 0.872761624407598
-1.35713644544285 -0.652181215250974 0.868297645806998
1.94395478330222 1.98842343450536 1.05352632625962
3.08954674877451 -1.16895618503818 1.23717527868037
-0.276233599262903 0.120535092603720 -0.647016211325384
0.657489960406385 -0.927702342670573 -0.902400042554098
7.468282085173436E-003 -0.901323792999940 0.169401709296952
1.07068263677396 -0.417293059339123 3.03751695938202
-0.355865212632906 0.179000242125014 0.616574997639672
0.624054136165708 0.550662041338160 -1.36616525606392
1.08814943506898 0.905576221263299 -0.425188028612352
0.424806367100155 -0.506530837514995 -1.26902322128703
-0.705852520769135 0.216134178277766 0.508221787925671
1.31066750359881 -0.109031948211682 -0.679896411958154
-0.291495899048574 -0.222590663598838 1.45338970009901
-0.436486541659662 0.150589062196872 -0.101427759523005
-0.351579827010800 -0.562996668955295 0.881714113670425
0.205338434096756 -0.138246358092407 0.431028853577076
-1.74927685093863 3.706482831356545E-002 -0.707272496621367
0.442811236430850 1.22804153260725 -0.127691770912807
-0.119890899572800 0.913170012365097 -0.603925822273786
-1.68329822285998 0.498059352782848 -2.973418048694452E-002
1.48253564270194 1.28829154541994 7.827067071434438E-002
0.233557221869298 0.260951148908099 4.958184682098477E-002
-0.272065305404598 0.571258113946837 -7.940619227041822E-002
0.145418786445070 0.292558917247970 -0.450145771819835
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.0568489228956 6.65141824685905 -23.3428138485673
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.6932211549701 -14.2076533220729 3.80360867506313
**************************************************
Configuration num. 614
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.124702319296724
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.03582898543090 0.197770957989267 9.407507948113569E-002
0.822663999073525 8.93045411032842 0.120523364461263
6.329214233421614E-002 6.859856250891293E-002 10.7097707001421
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78304932558067 3.94401080589974 10.5503470820641
1.60300413482760 1.79798504135439 1.21336760678900
3.62094547399993 3.84860252527026 2.59402716925032
1.49538602764378 1.87529059299256 3.93469850236137
3.80341151190319 3.94482985883443 5.24078528083340
1.46926901827757 1.90861041702007 6.60205499057990
3.74931867814039 3.82868862360527 8.01972271106720
1.52865558726800 1.88789813547063 9.19001723550540
4.57814478983982 8.68013525484847 10.4680218244532
1.83595409054872 6.14677786300766 1.16140661483745
4.11307516427944 8.24468447000490 2.49756110715074
1.92426377750229 6.21064071926421 3.87487615729014
4.59501792782822 8.72956605352723 5.24552158502654
2.06486129484287 6.17301908039209 6.43688134207906
4.05808701154961 8.19610647008299 7.81873861443377
1.80527589086776 6.24725105205286 9.32991918626940
8.66660439641917 4.44700753174378 10.6145717247865
5.86739479389763 2.24490805053878 1.37521438321041
8.18339077884237 3.97859871086039 2.56465645602563
5.98569370245077 1.83690241871796 3.93727069712405
8.74480847858337 4.41683933566784 5.18859824856859
5.96749955428854 1.84452889924826 6.51933337186223
8.08656814270879 3.89825587907200 7.89735775388753
5.93549743528174 1.82015331791492 9.17386890859574
9.33313283046088 8.91455113127134 10.7560427151900
5.93142946167235 5.89794547108384 0.948959608083472
9.32939872435999 8.80005963774071 2.75660751420155
6.78403621257505 6.92560075107602 3.63712331672650
9.24252022762361 8.98945850833676 5.34793007693204
6.04190038047305 5.97109024734625 6.15119477198961
8.88576785440829 8.68932378484159 8.09248492267115
6.64056312586298 6.62063674509321 8.90779827484400
0.672987763657353 0.949152388466129 5.26808084157153
2.78661394274133 4.55927739432773 1.21472933318625
4.35571807074381 2.87030450333904 1.18081811743598
2.48003117018174 2.64408992256576 10.5554155886881
0.792766751775354 0.943985912253170 2.54985995471669
2.86067683777402 4.68852713998733 3.94559701477315
4.47507327126279 2.90636271046887 3.92377856181583
2.35043459771682 2.47539598537508 2.54532262008734
0.686676071493147 1.09135734672631 10.5747259229183
2.90773523940831 4.73667169046357 6.52608146902544
4.57014577769976 3.01547173815767 6.55439174025850
2.32779701154380 2.56442184003063 5.27757921722078
0.618685589895915 1.30259826059794 7.90951299314321
2.77217871683567 4.66703870266310 9.30946814460162
4.71116349722818 3.02769768830536 9.26153655634380
2.43563083728005 2.72058514864561 7.86371319376975
1.04280277289911 5.20708872002080 5.12433664004475
2.83170206597373 0.428531524786415 1.07092725729513
4.90119721927325 7.48351669795091 1.07494606070334
2.74416181204169 6.85833846547118 10.5372693511442
1.03435634886400 5.52381475637125 2.56361295242999
2.85894787227222 0.387626922949658 3.86579826525377
5.24235830741823 7.85081399165360 3.74685557443213
2.94346233021245 7.04256757620696 2.59729639086916
0.834599579135668 5.52609084599865 10.6721887775623
2.74343817431965 0.392649554735840 6.56231559904328
5.04550733933021 7.56156116145337 6.42827734521720
2.75783482001519 6.92470021432080 5.16685570112650
1.03252776641742 5.66819346410225 7.89465574369831
2.63949301036139 0.380696893133878 9.08904450963595
5.08409444165568 7.67038431916806 9.07428824593734
2.76772336327074 7.04473752683167 7.83427515412129
5.18269177155359 0.817567340824189 5.20434046659693
7.48111991879350 4.71709946076312 1.11631018417960
9.24050827799603 3.27561851563099 1.18991700964902
6.71495103170672 2.49658236147234 10.7019694681600
5.42948868457438 1.06891758075017 2.48270464208624
7.72073326541639 4.94536257251112 3.89229381818121
9.15138673435846 3.25396289227967 3.96856036056388
6.77751983206503 3.03625058491287 2.59883602413346
4.99640726255892 0.783609203040891 10.3452754156049
7.65506970905063 4.99630639916839 6.49160279688365
9.31277404015749 3.46971897573111 6.65839237732623
6.65190432380277 2.68989995738078 5.26759083682431
5.41068341462044 0.895980897446068 7.88809838442440
7.71590278304944 5.01005379669512 9.25046030244664
9.35752041845219 3.49433498912117 9.24480299017335
6.88852168948968 2.72874009614818 7.92758006454299
5.05808492787504 5.09166932191601 5.28493040342754
7.75858092081407 8.61803510703167 0.683493640133670
0.867906072914549 7.72212373748570 1.20444642466914
6.83629546080385 6.80153418327737 10.5331934060105
6.13109229013098 6.00262137610593 2.51625036526472
7.53340886224943 0.784239489919825 4.03945261817139
1.07988693861065 7.90199535642348 4.02542392439251
7.98349178167356 7.63293733325527 2.79254649361758
5.01849659886037 4.97606293662034 0.137948074604107
7.44682393857038 0.603733774903734 6.52817265000442
9.37909233535757 7.45375051019563 6.27255603960132
7.08137398784230 6.89879376266356 5.24193390805238
5.87180322151426 5.71335255884839 7.75288000502329
7.62320231430881 0.775862276624526 9.30113198585799
9.74536967356326 7.76540159701233 9.59517927228101
7.58368390896285 7.54228563456461 8.04139256420970
6.81971793055614 8.88626891371519 0.227893915017365
1.25826367698323 4.63521042512160 7.90538019356904
7.94451695845693 1.05055695715993 1.78627099733897
1.17431418152629 8.31838678148882 7.61453462134939
4.59880489982517 4.82541439638503 2.45324829331153
4.49068542190195 4.98223580691508 8.08014440919691
7.70156907608716 8.20748595026287 1.60024911256995
8.55259561955936 7.01457498470752 6.49055595311144
==================================================
Total energy (eV)
--------------------------------------------------
-741.171354265327
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
5.866270775734952E-002 0.432127378333570 2.24757240182305
-1.22886300286176 -0.918159228890811 -1.35780529492405
-0.442539823555585 -0.989393979000915 -0.385844294036616
-7.831794723821159E-002 -2.05468731459750 -1.11660555741879
1.23004205321988 -0.376828527019845 0.294052118857195
0.124938278020895 -0.735356198087213 0.447789357837166
-6.658235001380931E-002 -0.481075956705151 -2.57301908784215
6.613978725294474E-002 -9.673708810349969E-002 0.406418006690350
-1.67766066168511 -0.646844465897363 7.737845363931596E-002
0.635553881931343 -0.684031542320094 1.50156271725706
-0.397455725928317 -5.029996575830132E-002 -0.169774131985704
-2.652802074778538E-002 -0.331231148366553 -0.953924410746054
1.00991861304448 0.392024748279886 0.118795091611606
-1.48322566142853 -8.604602834086535E-002 0.970434104087511
-0.536179745155397 -4.597941573678786E-002 0.827672411531761
0.990021063244475 0.506894917650113 8.169295120881420E-002
1.48738196325456 -6.499425047049551E-002 -0.570500732637677
-0.412494401857971 -0.403900153014561 0.351291270421383
0.176668904539607 -5.321987517570444E-002 -0.238720494183163
1.061805939203191E-002 0.522751951190025 0.315370432017315
-0.978413887521500 0.475972728804717 0.694749277051546
-0.628931736773732 -0.813110999973826 1.03897744693306
0.274758214597892 0.586848691748042 0.212011335228842
1.14148043588648 -0.763037587903143 2.37572291244615
0.531195120337345 0.836586689104240 -1.98419859172970
1.38963232318544 1.99456250660792 0.102702577534806
-0.609995564055886 1.59675827846415 0.220148497249713
8.448272697088170E-002 -0.254979948789527 -0.430135318341993
-6.619181620055481E-003 -0.382111436826297 1.32952877298525
0.472324760983833 0.109612811441533 1.48587757815351
-1.83151756643040 3.564778717312727E-002 1.08716462595437
-0.815511444700578 -1.13509265746962 1.12446915432682
0.528744490899088 1.03653629263940 0.517978705759583
-0.487229318458208 1.30425707950249 -0.646738199440095
0.513476006400401 0.333688322863235 0.342457845419265
-1.46101579130178 -1.60873543651116 -0.885271780779870
0.154603639963112 -1.872145619025117E-002 0.462042011640707
1.78955141200607 -1.04508099264834 -0.740926246242102
-0.454523455238649 0.949424981053609 -1.476775251930256E-002
1.17845122451817 2.48302285424173 1.50005694835573
-6.380162373582715E-002 -0.571640327376250 4.280900447298556E-002
0.352096077712871 -0.743520469574648 0.231967846193711
-0.468756482880300 -0.322043337498375 0.841492552406721
-3.153800628457012E-002 0.268031655889962 -0.869972384302075
0.917055839475768 0.222802607283167 -0.362712712994543
0.610466292425715 0.141187447581655 0.540887154369801
-1.93827238983730 0.830649273402533 0.387540365439191
-9.309876103085385E-002 -0.992920499928251 0.748430695920811
-1.35370247079816 1.82389290867868 0.375524440897831
-0.351739004409684 -0.500772896356954 1.02529868792898
-0.100230583423663 0.974220227676662 7.890219039783591E-002
1.25625715162625 0.193225793163039 0.963381545116873
2.238194333305605E-002 1.55232474208434 -0.125646302053899
-1.75641187501854 0.956186964639917 -0.691699651372301
1.54332396143020 -1.00777131405214 0.623899399088762
-0.782468467248863 -0.933250258378181 -0.337637688228953
-1.57223791265526 -1.79412961749352 -0.855677183501158
0.837278541849337 0.336600910377821 -1.44576731346358
-0.947222218102456 0.488298966275052 3.476354962356917E-002
0.873447070431642 -0.230231246240580 0.884604494000331
-0.289419816736759 -3.63765146430588 -0.665586283338654
1.07327512697782 -0.682546080408373 0.762391546828035
-0.250132451023856 -0.239896030988095 0.108618185346997
1.08669270900613 0.175058142231768 -5.289727151596589E-002
-0.566310638908258 -2.914041826412673E-002 3.839600061920721E-002
0.889259124701048 0.897199238480363 -0.157234116655287
-0.460431236521609 0.919379766508564 1.65832383108576
-7.662301575109433E-002 -0.174342479266903 -1.19964234657207
0.924443212219591 0.291141641546989 2.615489852726790E-002
1.04551474073327 0.792514492954449 2.127154901532579E-002
1.25612863678496 -0.989335416567586 -0.566179696521026
-0.546183075355437 -1.85826392550836 0.517139468113258
1.84097037169431 0.298594313616161 5.396575427170262E-002
0.819023445412204 -1.56951828281018 -0.156955792878822
-0.994047340396569 4.868794022906529E-002 -0.565575488329641
0.304732686175998 -7.505170814390384E-002 -0.611060563542688
-0.339815380083698 1.64622689027382 -1.40792911685107
-0.143732137812852 -0.493557002335082 -1.48729668122717
-1.04912461692564 0.298152884497091 0.966708666873314
0.207966178118106 0.993395280306912 -0.254580998774114
0.220945088885850 0.382834721167540 -0.828270456825940
-1.60947881597789 0.718409069512354 -1.49742348028661
0.784923848167445 0.464205676585394 2.19905228287757
0.198660814060366 -0.363401853102421 -1.09878355801266
-0.411672785092539 -1.720330718812873E-002 0.419796826071696
-0.179169881784124 -0.614918163073206 -1.08684011014470
-1.76065971638989 -0.572064262447285 -1.89236044807469
-0.125834840617234 0.424383180998091 0.907645081839481
-2.26081700494085 -1.93580829978626 -2.32985180963328
0.251458507304617 0.179662983464858 0.336509078902026
1.73105194760718 0.659471149597315 -1.56010641079058
-0.745034227890453 0.674896791924388 -0.860934191127386
1.56741948506837 1.51089902874220 0.849521967914858
-0.535067966296849 -0.553359100835145 -1.04443006358114
-0.945248014060739 0.933078847650936 -0.601087791340171
2.00922061329531 1.05858513053178 -0.140645493189162
0.715405646692860 0.112201659896332 0.274167017783168
-0.735390504719289 1.85016434775372 0.106772779239989
5.380118027480250E-002 -1.11787976348769 0.148564006888902
0.441785269132728 0.344087181468987 -0.292282795350427
1.01242806226892 0.387120088768377 0.336593879608258
0.123629219588288 0.136831384953133 4.173841121458095E-003
-0.740815834899569 -0.871099836369114 0.461762773549567
-0.967293033606856 -0.665946482578674 9.650783403290734E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-26.0892541987035 -22.0737804920495 -23.7647192680302
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
15.6730928795034 -11.6282962666948 -6.34697159103026
**************************************************
Configuration num. 615
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.121774610436667
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.02060909612766 0.181800281930661 0.113637417739491
0.820660139065182 8.91240528252750 5.614257949087934E-002
6.325702903148907E-002 6.856050530302121E-002 10.7038291186616
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79312005074164 3.93108249607454 10.6114002119636
1.50483948840717 1.80652250770570 1.24281503418267
3.55406494450446 3.89455959834801 2.67802118126442
1.61595153949956 1.80502992677115 3.87017569637881
3.90382104066059 3.96787060975855 5.29526382014815
1.58718577934044 1.90826673699127 6.59143917915091
3.73179679225563 3.86835205685092 7.97589121734800
1.50666411511960 1.85793264649953 9.20971508161175
4.47202957404950 8.73943063583054 10.4936897834084
1.96443258406819 6.25577773048531 1.21103140824928
4.08036087776411 8.24157721061733 2.49993653473831
1.89673693069278 6.23090515128959 3.89990462301145
4.63574635882596 8.66657250920231 5.18537755526393
2.02016900727450 6.06775326928923 6.45102324182106
4.03265281588868 8.31444396033255 7.85010187976982
1.93265955259664 6.23150941756014 9.33809224023856
8.65854952165816 4.57148589096167 10.6348158911657
5.77640171885099 2.20512971597919 1.38331422599370
8.27768909883091 3.92266094893153 2.56377909967472
5.98426400098824 1.93747406212094 3.98746287098789
8.67011856714130 4.38825813975244 5.16334144766915
6.00258673821649 1.81709941824052 6.63412827663061
8.06461673644552 3.87918483881387 7.89609885768668
5.89422628770812 1.78012007535905 9.25289057589377
9.31558322805011 8.87115471701503 10.6794830722764
5.80221198961549 5.99503731984222 0.901967872469796
9.20624815933082 8.92999989105320 2.68709180172996
6.72292656213194 6.85557667415807 3.55009495559910
9.31057551986777 8.92962624155610 5.33440069809157
6.10475564070409 5.91779156140756 6.17275432900060
8.79952932462449 8.69019337820640 8.04340005405123
6.68058492247108 6.55413735348829 8.89855535335352
0.732885453572316 0.968795395690484 5.32131348672262
2.72557976481879 4.64606740994589 1.22635524568684
4.35636758154152 2.85628411425920 1.17719107453783
2.45537916428115 2.51589544722961 10.5293561657435
0.781633997129769 0.934534366008570 2.55136431099152
3.01414111727721 4.80705091275322 3.94359239397478
4.49646841587599 2.97633920439756 4.00025739277545
2.33960358313216 2.57988144097877 2.60676187904247
0.685080934445689 1.02191561550700 10.6472305928780
2.82029771099040 4.54514132816207 6.45455902147223
4.59016517111161 3.08700556207870 6.66478460967577
2.40854740717710 2.55304654125244 5.17585252983064
0.741886743159650 1.26116850551043 7.94907764550844
2.84042012164858 4.70470059447065 9.40039691685564
4.58442509890823 3.06075543578287 9.27026830742753
2.53272273060977 2.71639930843490 7.94794797074262
0.869247467233214 5.33279643062352 5.12926552937460
2.80151921508216 0.467013428817395 1.15935820470037
4.90583880694764 7.49731888081715 1.06358254027521
2.79955932694852 6.99579040626112 10.6253526896142
1.06425162454036 5.63122920615297 2.50125783487353
2.82973487993939 0.358412972274210 3.88096465826376
5.29626116052229 7.88939087674528 3.68022984192132
3.00267630428905 6.94233424425636 2.59381709237933
0.882796659859382 5.51107558226957 10.6691626847234
2.85361486110475 0.521704111269323 6.53738727206698
5.02199040157829 7.57060294777880 6.40725212763873
2.79855264341210 6.79715198081633 5.21482173975629
1.03712022463406 5.56105822079259 7.90949267092130
2.68825209563204 0.386463523471285 9.16653342001952
5.06646561629033 7.60288329523286 9.10461751233360
2.81384078073141 7.07821153640883 7.77159664448832
5.09448288267232 0.939786655704725 5.17509919891906
7.62551616519767 4.85226127656413 1.20139299562426
9.23772509033385 3.22284864386462 1.29379579335472
6.63423334161913 2.45629271382693 10.6548436246791
5.41636726343405 1.03846778569908 2.54578286322740
7.85882547457475 4.98534999823993 3.83123284243519
9.30574686698154 3.30111282921698 3.90656796125412
6.73164510941334 2.92928755588389 2.67598965706231
5.04018352934165 0.711889585034100 10.3323728849931
7.57928769685250 4.88292890528149 6.45203981354784
9.23653643129275 3.35786776467590 6.63794366724879
6.66914834158195 2.65765805005675 5.31649669047749
5.29496544551107 1.01095644611724 7.87137348222459
7.76549628972881 5.10304073389187 9.13635745463419
9.13983035618011 3.43077649010264 9.42789762376063
6.88455161624533 2.79986107155603 7.97679253769185
5.14066214752731 5.10039988178656 5.25386532454571
7.77832356109388 8.43684194122843 0.542202373392660
0.940979702518576 7.81552870121002 1.29846954132509
6.94781050941724 6.68611018752017 10.5476790534321
5.89637525712791 6.03217602140565 2.48728055490134
7.60292842719979 0.678927937418894 4.03477123304680
1.06184663859833 7.79876009330314 3.77155147744075
7.79822511920756 7.70718230381852 2.74720209024335
5.11934682422934 4.99793753612811 10.6574062027249
7.39336184031618 0.601300050774661 6.50733776575184
9.38928256738176 7.48846426490708 6.15792294008691
7.01677574541979 6.92232157471061 5.15658403399382
5.90157232789059 5.72560658614775 7.79583865895101
7.53564959537993 0.783759018949787 9.21040354919364
0.760902641926656 7.53795517000544 9.42518314311249
7.66714758021759 7.47203088604055 7.97946225127687
6.94880136934446 8.77423942625747 10.7565602164983
1.18481836393019 4.57937685812297 7.97252321091861
7.76208490458798 0.997812368599997 1.68610547453746
1.15000774163173 8.48758307784599 7.64913499309785
4.72319574614860 4.70429085649730 2.58981102022761
4.41821411994539 5.12910719559423 7.91467053130253
7.81769953193631 7.92469543598694 1.43154360936013
8.53196757977184 6.88074422198529 6.17689994223218
==================================================
Total energy (eV)
--------------------------------------------------
-741.490757677686
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.420544735772037 0.354497185472511 0.584908504556490
-2.880663741273626E-002 0.105884509442135 -1.24211514892800
1.19138435363190 -0.273888306631595 -1.70363269370693
-1.36228360996033 -1.35153887585282 1.87821517977316
0.693741869966814 -0.909526203446112 -1.03301926020962
8.826686338382515E-002 -0.331676361225979 -3.261247314530328E-003
1.72947526305467 0.838367062855870 -0.525143222404481
0.972323573298099 1.43944900928960 2.21647108226464
0.964191646614282 -2.33192451248736 0.131466889335441
-1.71544112915505 -0.965960153889157 2.44220555298582
0.324662937006167 -0.630143808198611 0.113089677889794
-0.517551728480758 -0.215847507270056 -2.36758527068093
1.66347028479140 1.56523285299204 0.171094695296961
-0.378560661954801 0.217237235779854 0.324836016668553
1.33613895249292 -1.92637187023936 -0.585323122906790
-6.369701174206395E-002 0.965211206885236 0.764770746398418
1.37929236860263 -0.213688391428819 -1.09996938705371
2.08191329134411 -1.57312512182981 0.895035925359958
-0.707312107149839 0.266246268853570 -0.140991815770673
-1.32222714058718 -1.06614078061106 -0.699062650218833
0.700215536864688 -0.944106890077134 0.554919963722832
-0.432857483448629 0.867649698001253 -2.40962034301528
0.993506578977692 1.02555088887394 0.635913727758898
6.893658893229404E-002 0.825423614554714 0.743028367379563
2.32966039357644 -0.409480496146635 -0.682419637418504
0.457503648207733 0.155880310163371 -1.11153895358280
0.186305133778337 -1.91809005408494 1.38309862994534
0.588161474327594 0.654336459922034 0.465170807269812
-5.322905784676146E-002 0.925854765808247 -1.19294501737621
0.476714438971935 1.57678122485373 1.52606606002627
-0.757003828712823 -1.39828049186264 -1.11480578304390
0.443797422424166 0.776224967863257 1.93255609927783
-0.148813789323797 -0.241279983588314 -0.527441277077459
2.34131864961134 -1.05105584481282 -0.450790516488340
-1.81912845375367 1.15918979182028 0.169251161830221
-1.19775808601324 0.296138497817766 0.577984853773103
0.458405465982489 1.04116090511675 0.697622655720991
-1.25270762651055 -0.620084746457467 1.12646332069137
-0.112524674901435 0.208796523732224 -0.578646167119981
1.31553956636738 0.749673352989365 -1.43244046785771
-0.660352516384164 -0.157737521987647 -1.62778770667655
-0.891996856255442 1.96786670699821 0.888881610801484
0.599048782802929 -0.751588968775564 -0.837247178617650
-0.740056153749723 4.927080705335171E-003 0.963202684555608
0.251116677094338 1.02818780609933 -1.73046700371873
-0.493823606577677 0.737116842323584 -0.657149198763126
0.266336258873537 -0.396794245105748 0.417846439668344
-3.00992138402881 -1.79335863722039 -0.128119250012819
0.978515587688101 4.669968527286975E-002 0.320913188412213
0.204683532456145 -0.936981313766457 0.732455064908122
-0.615005465641583 1.88949936328706 -0.736162038965365
0.800049314828895 -0.356892552859257 -1.64259010502737
-0.296889023676094 2.964055025534340E-003 1.31636319978229
-1.72209499995888 0.644189049743491 -0.848613775177306
-0.281841362132910 -0.623639827759708 1.31299870710779
0.583634035585038 0.774184475363375 -0.703224929553815
-0.202156914077805 -6.193363718449494E-003 -1.13881770216222
-6.913824121786941E-002 -0.660526367868358 0.426027048776212
-0.457943265975248 0.359479884818730 0.365505984610941
-0.181706429832102 0.995838103437749 0.228415568227493
0.666027406343216 -0.466193726770570 -0.683840410386498
-0.378270876251124 0.127224715078339 -0.328497796076598
-0.592826396268385 0.988362657762011 -0.311714811626611
-0.704016669669023 -0.919345964142149 0.800917077757333
0.218795727071929 -1.02423043886574 1.03512475707357
-0.351395927671777 -0.958102394454203 0.902913330317708
-0.215298419712980 0.730385014508276 0.524702000734170
0.136169174019318 0.314567688369391 1.16943280880543
0.377242854686554 1.08400023019186 -0.596939805231379
-1.36299980526521 0.642554385693887 -0.778250914016205
-0.611742249032143 -1.00653263465151 0.708807694726888
1.62305095752634 0.749501604658708 -0.749946654650087
0.340971737672265 8.911434402285029E-002 0.590783042973154
0.877130295532418 -0.264271274207879 -0.449846681822841
-0.119261593109756 0.804661590991772 0.202950803145039
0.879932501540361 0.563684284717352 3.716755750806527E-002
5.915645988782522E-002 -0.290984794815191 0.713390261189772
8.240261862348033E-002 -0.752545813435430 -0.388261231414118
1.06911693202605 -0.905802148214892 -1.12144248037600
-1.57011562404271 -1.18538315580531 -0.295136766026638
-0.487017477807966 2.763988829268137E-003 -0.476555721262778
-0.513478899483897 1.41021460048979 -1.40844274556837
-0.904608838350381 0.681733728628885 -1.35565535271480
-1.46388101205678 -0.306464108197291 -1.49443235991969
0.755647508281340 -1.64547149812449 9.043814148462402E-002
-0.656021603155205 1.14454180261678 9.198286437968953E-002
-1.14662296203049 0.900251801188024 2.12366429210406
1.21424719679853 8.259030171227251E-002 -0.685135120523313
-0.398674029431274 0.501506190699662 0.866826503693126
0.169165442456486 0.243561315239610 1.09174446487135
-0.736923074930150 -1.75877147304993 1.33459472626500
-0.165086910314233 -0.620687010169974 0.664216492406440
0.602834669690776 0.234372722557986 -1.67646659272302
-4.664334123250983E-002 -0.293506127334112 1.23324163107885
-0.627419553476636 1.16896303482649 0.344226061575181
-0.137662579528953 0.360880039966625 0.674955736372969
0.254903522134470 6.619475351176320E-002 0.778067872315036
-3.098954184281712E-002 0.150221357425885 1.989284109304803E-002
0.355133423581959 -7.518889470345329E-002 0.315938853740399
-8.863832489068306E-002 -0.579884488697424 -0.986815291767769
-5.480606784953915E-002 -0.460748689244786 -0.720166426568884
-1.00947255630449 -0.869543346056082 0.262001808170329
-1.35390036744769 -0.765456825139395 1.03150418085468
1.49199257643245 1.70212955376273 -0.464733475371855
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.8729416732854 9.29176209178292 -11.3171252947309
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.7789796177209 8.33079224897508 -11.7843641736168
**************************************************
Configuration num. 616
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.121774610436667
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01589078599214 0.179876060734697 0.100531393059731
0.819211286244622 8.89845714794691 2.513478169054918E-002
6.328210528469225E-002 6.858768395205328E-002 10.7080723139767
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.73933514124711 3.98400827955691 10.6682327879042
1.44876291733945 1.74345167779412 1.16453440751157
3.52908217316273 3.87980977055910 2.61468380308923
1.58770822173473 1.72635230703532 3.88278145766850
3.89078103849636 3.89430480717762 5.24921036811708
1.64724678969215 1.90634110071917 6.55199631441797
3.76583283005527 3.76256174310606 8.03592531212838
1.46763704315078 1.84980311531727 9.19830035622859
4.58422399109052 8.63727635931632 10.4147481470590
1.89584589595657 6.19647582911859 1.19225768825722
4.08399027611091 8.24436739913783 2.41857092708154
1.86062457200136 6.18228918878641 3.83885469909051
4.76235721923225 8.70348987648458 5.14061722390489
1.95935087846871 6.03889041311517 6.40695500033964
4.09837401361803 8.26378064225489 7.83304445781798
1.98426253421059 6.37836387611182 9.31044961697397
8.76687737166743 4.51179059066895 10.6242414803145
5.81149938368352 2.14717199580056 1.49081830583263
8.22363401652462 3.86455794564451 2.53562552344489
5.99950301970506 1.97922389940533 4.04172422072756
8.64976416903164 4.34281418740915 5.18401918631905
5.99097766250208 1.78084666301599 6.61325921852083
8.12633871460250 3.88551574203436 7.87473699498481
5.85770635050595 1.85819180199896 9.29315262172650
9.30706410032094 8.88259747677623 10.6375866104641
5.84634102857942 6.03870118619160 0.910852818956824
9.23531277152695 8.82821448168807 2.69878173015166
6.72086586692849 6.78623517817641 3.59724454954793
9.32807474977508 8.97823770445278 5.23729599536918
6.04160747079889 5.99552395155697 6.19591186047348
8.67934359767280 8.61667786930253 8.01199306019032
6.66678520559540 6.53263828726452 8.99888207636699
0.723106933219410 0.984409317168695 5.22033698096734
2.81164188724469 4.69951103488771 1.22492091096355
4.32720330239664 2.87471849552170 1.17988184196392
2.32467877511967 2.45547841853021 10.5301390284973
0.767151856075698 0.968021264448890 2.57101253888595
2.89383210782255 4.73525814944218 3.97227222092617
4.53347362391800 2.98784009060351 3.94494152660886
2.42606372046805 2.57749458432796 2.52639264527869
0.623852833260809 0.948542878725537 10.5458375987708
2.81925701005774 4.62298367680431 6.54071304922414
4.59295056606502 3.00160569258773 6.58235202705647
2.36370035828129 2.57360946045737 5.16948992400657
0.753123276083462 1.25336792931419 7.79142433744020
2.79452878704988 4.71210487726226 9.41237515813543
4.61931590088795 3.08877800914245 9.36669969492237
2.40924609485382 2.70336613908079 7.98572032879022
0.893486322562714 5.32195929356983 5.19922986147468
2.78932661644766 0.432234657752092 1.14650836124266
4.90534096532722 7.55022721320074 1.00180891831772
2.89492883493353 6.97379565341976 10.5359657312022
1.01218318098270 5.62681988142262 2.55861171427581
2.82667234796027 0.381375481423929 3.82342408972363
5.31927346821839 7.83653634405231 3.65531576337279
3.03406023736017 6.99726685168268 2.50057457915938
0.919673012387376 5.54073177272004 10.5784014923527
2.80521868427735 0.494826103813241 6.51279910079814
4.97653542642743 7.65046363695919 6.47258269112211
2.71984902091147 6.88040437443037 5.20323294507723
1.07889724634390 5.60824548191844 7.86183095160164
2.74095430007369 0.394507488035527 9.12929643988054
5.08346126631727 7.63037632409238 9.01459784860656
2.86054099667748 6.98525213485328 7.87770923336111
5.13899125330449 0.918682228379085 5.26039281462205
7.65675488698870 4.81759599845492 1.21663035720372
9.27124225903667 3.21266609442214 1.36646271060090
6.70819897795361 2.45128974879735 10.7756892692722
5.53043573194673 1.09460562810824 2.62314019345395
7.74981464420228 5.05902118037887 3.76637515848916
9.22414033174998 3.21991432110970 3.97055032705370
6.84490207033193 2.93690941992622 2.67679095606269
5.03254886622620 0.757689351612063 10.3279612663779
7.64685040880974 4.93448692869059 6.40560949088038
9.26837546583812 3.47188416255492 6.60818125115151
6.70388270626078 2.76965337106644 5.35290974562128
5.31306881861056 1.00536074333967 7.89092296408414
7.79633034817646 5.00811928216793 9.16482482987466
9.22968951629781 3.36731619931551 9.20855573607487
6.82343532755973 2.74266475921175 8.01323040362442
5.06832404392468 5.17572589825571 5.18925754879109
7.76534611968059 8.45559769750911 0.563718916020933
0.892201556708072 7.75849473513493 1.25598554725741
6.88808420705975 6.68318795915298 10.5085657553920
6.00490514985416 5.89298556503312 2.49292508050877
7.54126769178532 0.731401774413040 4.06127706562052
1.02291891670102 7.82844501826030 3.83517480587540
7.84591166365349 7.60607044059466 2.75217447783981
5.00321299208651 4.96517294892208 6.791298193390499E-002
7.39228011256144 0.616227007384179 6.55494921953122
9.33661338492628 7.49358966866548 6.20547211299156
6.95681644511282 6.87309183326370 5.15627222754346
5.96486406129833 5.71428156608698 7.73375399011040
7.51885062460045 0.728320209031622 9.26098514593846
0.780198126123724 7.60961060370753 9.47941324036620
7.61452409354616 7.41996378826524 8.04597998847576
7.05742059278077 9.02148619556819 0.228689115720879
1.17857429234342 4.62198987132737 8.03690503172267
7.77519378905240 0.871257822738170 1.74033425721638
1.01519747487109 8.43037262243597 7.71074385336268
4.71737461601784 4.66595942803832 2.42103704412575
4.41740574168690 5.00184817710819 8.04272939130921
7.64936982976376 7.99442837885916 1.63054399721196
8.42721378745210 7.06273784681336 6.25454566358889
==================================================
Total energy (eV)
--------------------------------------------------
-741.743180554131
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.750620155323978 0.531713580832760 -1.00228832049040
1.39627769408182 -0.182773993073434 1.03221220269145
1.59417586761421 0.232949395699343 -7.026328568382699E-002
0.407815001746399 1.17165041932922 -0.592042809142435
-0.406939658818436 1.96218568151317 1.04962040503950
-0.739620118872272 -0.807627497210419 1.17830552934542
-0.589930914794759 1.50675371605256 -1.60855337379573
-9.347658383931079E-002 -0.617520183862449 -1.75052063953117
-1.84969373223042 0.375337006401650 -0.830613376715491
4.680862849284373E-003 1.17814478262942 0.347088447726396
1.663560684038357E-002 0.217282109306167 0.808458397283568
1.21602339681386 0.699534084139902 1.91703283105195
-2.43919375032069 0.240815520495040 0.240145216943989
0.115780895490290 0.575024800321035 0.619093047438236
-1.88848301702169 0.106756526328609 -1.50265516232724
-0.279159825622450 -0.724223391329509 -1.51912000272744
-0.578906115185240 -0.102183878479819 -0.784747413660355
0.534065963284031 2.89215382143854 -3.11867055708179
-0.173518459945392 2.23111687219503 1.88917304957847
0.556129000975873 -3.717852150608320E-002 -0.483717027288692
0.456582186420537 0.883966316017956 -0.830813458062078
0.777554628337490 1.71432894504568 -0.215242642025936
-1.30010121496235 -0.528174394652120 -0.340909292978809
1.46518161926804 -0.445457389804911 0.411540829071777
-0.737410602604083 -1.49230540303978 -0.149051560968777
-1.12002434103223 -1.49642668338314 0.632646970013077
-0.615821774738494 -0.402726973608998 2.751635711430622E-002
1.15139415316562 -1.19222338517592 -1.60836557576391
-1.17439971413662 -1.37745541423027 2.26335451614903
-0.342545666428646 -0.977976305967243 -0.881890157755760
0.358730658054954 0.864615200373183 -0.235093090757653
-0.877149350347011 -1.34904137026540 -4.68700435427119
0.459619939100765 0.192166622593312 0.681411122014311
-0.719897486001703 -0.428587849550869 -9.645484566480185E-002
0.808245652962079 -0.743913302449518 0.503402960633103
0.203035020071723 1.62273071316797 0.327860044566061
2.765834236812490E-002 -0.119902366868984 -0.336462104552510
0.566558178973331 -0.909433916859965 -0.927690623922323
9.991256509163228E-002 -0.397097615660874 0.224908239594380
-1.86086372094988 -1.06631709916464 0.845635317697813
0.983264279345705 2.15365944650948 0.462240366099076
1.67016536926928 -1.06036060381422 -0.869054214769049
-0.684972945227638 9.166469122237419E-002 0.615773310453002
0.601346317133486 0.152473235449978 0.231758054449055
7.505330376984909E-002 0.232414752623071 0.782273904923220
0.609498256313386 -0.588927244921366 -5.831934990382608E-002
-0.562123539840066 -0.812693440410849 -7.359857502758003E-002
1.35447683994930 0.171796120736700 -0.871925343983689
-0.236839966874124 -0.148109980668425 -1.80465197981305
-0.151410487213437 -0.242597645508852 2.729662188251581E-002
1.69272476892040 -0.612958447057766 0.761959603221935
-0.158849175679650 -0.180669395554127 1.67285728013664
0.170253837062714 -9.910504352161270E-002 -1.24100371211751
0.268623363509828 -0.108292429666408 0.394249979971570
-0.760801784922223 0.395605620985201 0.857281263263295
-1.53835937574795 -1.30523583261590 0.426783442754336
-0.776911013682690 -0.717414745267105 0.776547674540711
0.563908987368268 -7.057829355455666E-002 1.018735061609153E-002
1.43215785598204 -1.26131188355284 -1.40905809286555
-0.265735338166508 -0.158545702117391 -0.214382553550798
-0.824180936555268 -0.928236286732389 1.06724237958082
-0.293354202452565 -8.823886634040699E-002 0.451547366435797
1.41906887638166 -0.720194827514406 1.83815515222016
0.120609243500814 1.02281405947206 -0.571300388137191
1.18903662105504 0.303887578205491 -0.580231972276935
1.04820235278071 -0.605268927962736 -1.81798614878824
5.642672595064422E-002 0.437832745668563 -1.72744832334743
-0.761848361255970 -0.309042969520832 0.413274188071836
-1.30069472260198 -1.70370292595233 0.772453109608955
1.72904599476599 -1.65331855152700 1.07982365427590
-0.806071516177122 0.595731101798923 -0.656686828270911
-0.849343014927438 -0.697425931223708 -0.174178061072327
0.477168525924733 0.475087312909250 1.09648723986615
-0.966329980832829 -0.176806462563953 0.998891830241869
0.316694055188606 -1.31762273765865 0.377615844036329
-0.224244711918230 -1.28411992206006 -0.408314039955155
-0.669429734612419 -0.238674454035832 0.860532738075224
-0.409538578808375 0.353971949512831 0.127448974408898
0.390834634632228 0.243544197569190 2.36207345036265
0.941848596293134 1.50350221151705 -0.712897229598564
5.565758655140314E-002 -0.106477574283015 0.872183408700488
0.398131707935588 -0.436891349329826 0.716325403718593
0.355171720122275 0.229763813033726 -0.283108446910732
0.398093714868374 0.589141225425597 1.81943346213489
-0.810608331044628 0.501867136175259 -1.13129787219337
-0.337581915800487 0.345846788595839 -0.478947052287016
-0.547169742088304 -1.357869571435401E-002 0.565537918555816
0.278685955765112 0.838162817424451 -0.522976994186244
0.351944919449762 0.829582152351829 -6.368297190493774E-002
-6.931134115181158E-002 0.316179383583860 -0.376071972296930
-0.177095303824165 0.771455834116627 -0.503566798419778
0.415428375342422 1.42986356099370 1.78391935133402
9.133732958205779E-002 0.553626487313035 2.42386564684817
-0.480461625714472 0.421912925383337 0.519941958064857
0.214112201342168 -1.39551455875713 -0.654194709794905
-0.246755584312225 4.836637100074807E-002 0.162170953454751
-1.58801939446704 7.978960065085604E-002 -0.559377236440664
0.215477705038294 0.787176060831772 -0.285515029586566
0.344983596252558 0.468214938887067 0.372695238547484
0.894644036659692 -0.308942185808325 -0.814522462373770
-0.594304606347653 -0.302824389508650 0.504763461721435
0.169320291452051 -0.236206763451807 -0.140555368077734
-0.302600051930048 -0.361801856445478 -0.155104534808007
0.913040520833465 0.116055628665474 -0.501093167670047
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.24801247348322 25.3807369412324 11.4491371238552
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.4586366661231 4.03464788674974 -9.22575767756076
**************************************************
Configuration num. 617
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.121774610436667
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.01411685761306 0.185935359702704 8.159563426978918E-002
0.818381577636700 8.89072914739170 2.885841010287944E-003
6.338090129210584E-002 6.869476302759206E-002 10.7247897538747
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.75350072317143 4.02602913222907 10.6517336012676
1.51917218548414 1.74991481108390 1.19720946311049
3.58322302147473 3.82824113878844 2.59546712220946
1.56436081655539 1.80292134564803 3.83874225034585
3.83277469191642 3.98296506492269 5.21481845847344
1.58048249718447 1.87217224023475 6.59259589382490
3.80121326162026 3.73362418006621 8.00270659421980
1.41818635398160 1.86912002838810 9.22023304849306
4.47829673939321 8.58421398672021 10.3969687806766
1.84484395594148 6.22832561867531 1.22049061145576
4.12980849840788 8.23428722480069 2.39297294896960
1.84118944295842 6.14245778356988 3.91023838399217
4.62759862879876 8.67444814421284 5.18328699193410
2.00911692991857 6.02422340503715 6.47929431627318
4.09614702682614 8.17797271439569 7.71317344714430
2.03132515873397 6.41494778250299 9.31718397707803
8.83957552525250 4.49676408223261 10.6154157447410
5.92248242301380 2.23000760924594 1.48169023290361
8.18695970993456 3.94489298367250 2.51856322823460
6.01985626448714 1.90104576798481 4.00780080491763
8.65589429073438 4.33718299236749 5.16312877836284
6.00770496579898 1.82736014408581 6.56295166405615
8.11430223876746 3.88002425504908 7.90735516101487
5.89376232314214 1.81402558519038 9.33121904050038
9.27447347397010 8.84020380030427 10.6605663221827
5.88597290774144 5.96726782168103 0.945387086789145
9.21425249282069 8.77508392263036 2.68222753214845
6.77467413916453 6.73373621806412 3.57509231166864
9.28529787106715 9.01139997858196 5.26471861416152
6.06099508704904 5.93034454849363 6.17588352477982
8.77166137632465 8.64296323860730 8.02155752549713
6.66546615715411 6.47012894119521 8.89589148411661
0.717695545959952 1.05771517435813 5.28383746582701
2.80321453913786 4.64418720978971 1.21769675550962
4.43328790407012 2.84556374768597 1.17765837514550
2.32921929263113 2.54789700742899 10.5263177232585
0.828917191966848 0.972059381090126 2.50979358928464
2.84544880870036 4.60519608560695 3.91357645932035
4.56592165635892 3.00415911227393 3.88858970376837
2.33563920951703 2.53960894206996 2.53414242614546
0.623938209442463 1.05557532929354 10.5685225353852
2.93862932227107 4.66711248473041 6.52649621989315
4.57853565752401 3.05471118193429 6.60132433433142
2.37633229168394 2.57990455745678 5.20184043631619
0.750270058906593 1.21539495748363 7.91301980874493
2.88446686678871 4.70826459174218 9.33996815484246
4.57941831772374 3.01591484293331 9.37930375619772
2.43994758565626 2.72150543143630 7.83754441111697
0.896295521348734 5.31393662594301 4.99562972243469
2.85313586659898 0.422690436048819 1.20939386266592
5.02793982848400 7.53318155740636 1.06215807098348
2.93240633344154 6.95280009948733 10.6464969855050
0.943740449202872 5.61491958641474 2.48764404789811
2.79720824217852 0.408393441502735 3.86362460858148
5.25582011020627 7.87651421647930 3.75115475163671
2.91881431335616 6.93543979153065 2.50716870030113
0.894319424383668 5.49077834113169 10.6505949637700
2.79399221645859 0.445144534628931 6.52270362529833
5.05080404132525 7.54826848989959 6.42589006346625
2.66778594550061 6.86051362191718 5.22390698436663
0.994520430797898 5.54693881182833 7.93602616314300
2.75603836274415 0.304402647342188 9.10953989035955
5.20230148700017 7.54003602537054 9.10113496202574
2.82786302421454 7.03775237407282 7.84179705466717
5.19388625387275 0.924632093439230 5.21589813163739
7.63586016589359 4.74644072415499 1.06497835610205
9.26920333450080 3.28835359204443 1.22430169640396
6.71523786863934 2.53745124256467 10.7562664076051
5.56353553137411 0.987032313883168 2.53783955254585
7.83833140736226 4.98299214386248 3.85211564167812
9.06591556526541 3.19758714949955 3.91961861380576
6.83790074372054 2.92801522592319 2.65743504081525
5.02958822755654 0.739311926811745 10.4346089305365
7.60430836668234 4.94256682516088 6.44716746105029
9.31762651510609 3.43369762686289 6.60602744109018
6.78396279290047 2.72101564926268 5.28167316862676
5.27299451243823 0.923999538093199 7.90114063586608
7.75142910683492 4.93694534332179 9.20138588391093
9.29691845063855 3.37755462761117 9.29133211964034
6.80341783533979 2.83009212104057 7.93503397237506
4.98974797218054 5.22719273106113 5.16804936549139
7.73191403105986 8.44405160037064 0.542655725196346
0.999606515180852 7.80982803335593 1.14327633677350
6.84972800658913 6.73870665550548 10.4826981396646
6.02401149374679 5.83259733408358 2.55064177941800
7.58469663839234 0.811715913382688 3.99889040668061
0.945891791268175 7.80694646051261 3.92561361207727
7.89004486416143 7.56279599711868 2.77104138964337
5.02875944558879 5.03628330967138 6.217984570266689E-002
7.38239458173753 0.667549347454295 6.60100357497430
9.33694667639916 7.52006224668513 6.06281515636362
6.95544640027190 7.01749404822592 5.24853715891036
5.89164069837101 5.74185960997971 7.72231176763326
7.39246192724997 0.744855575066405 9.28599021633694
0.774825585698188 7.61159085233909 9.41033860178023
7.60435116463591 7.45441707472365 8.04182396806444
6.88725578794376 8.84301387563980 10.7334162360400
1.21871563743490 4.54101041861825 7.89330373084402
7.99593878164494 0.951604134816144 1.80130539344901
1.05428127761394 8.32260745819135 7.44577546887307
4.67827977537928 4.75911805519602 2.43379825352176
4.44004878616734 4.98448284603487 8.00642856204468
7.68402957775562 7.88980750056368 1.44821516338259
8.47370211835925 7.10873772119277 6.13602325890215
==================================================
Total energy (eV)
--------------------------------------------------
-741.262541616434
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.51606557537069 -0.563907692469429 -8.352259202601099E-002
0.226565502774020 0.811623391390729 -1.11161146193888
1.58683808575121 -6.330751916386668E-002 -1.12134034388811
-8.820890535151399E-002 -0.400236745633297 1.56642137240705
1.00066967757946 -1.29391612239774 0.357772230609841
0.320558697419923 0.287649725258677 -0.509090861159930
0.347814178727870 1.05787733923825 -0.624505885256521
1.89240646466302 0.628124095268423 0.615615538720830
2.20423005127502 -0.553519013759615 0.454432241568390
1.02845902718441 -0.585364013230863 0.512745767317522
-0.374020069880435 -1.37257474498998 2.66120028655854
0.421287644032023 0.941060072181619 -2.76561109747499
0.758203695047844 1.45811231146961 -1.35657494009810
-0.977501578460683 0.926287284194924 -0.304641971954609
1.75278751565135 0.547309923665460 2.63827910545430
-0.284212848730683 -2.10237029742276 4.776915853277625E-002
-1.70702852522805 -1.98875846170507 -0.544302510039441
-1.18276242451542 -1.38949357250371 -2.33695736755790
1.15661448931472 0.344179081582326 -0.142568340285973
-2.932328244202425E-002 -0.463195702776916 -1.06186362235702
0.323503097879319 -0.185096993560484 0.671947080632224
-0.875489878924526 0.253415979091348 1.58602253828532
-0.713567957638518 -0.327588283406906 -0.538165352255804
-0.320807190271339 -0.796933415244565 -0.118537758801131
0.485060538692679 1.24638201103379 -0.667419759399670
1.55486962432941 1.24999467361474 -0.908272769107757
0.111099620024988 -0.159452275092457 0.798000663741116
0.963597049492974 1.37344434748870 3.34714907267391
-0.905660143174738 0.248805927625138 0.440467352690013
0.287596875427067 0.571425544097663 -1.49527713705768
-1.96233691801243 -0.207472052338888 -2.909353168472292E-002
0.160337972196794 1.09549213390337 1.95522581145981
-0.657457576976023 -1.11524900640783 6.785162736569586E-002
-0.575229028722379 -0.178199344232479 -0.411253930361831
-1.59804584682261 1.15015407546312 0.633340732337776
0.605863995687776 -7.338245980092438E-002 0.473897512222578
-1.23581666327496 -1.22379496924645 1.48097790760599
0.121390943515782 1.09292269962897 5.439429119221705E-002
-0.201186085123273 -0.371318259255673 0.897216140891745
1.37693035675097 1.67768901124205 -0.190743134777984
-0.540915086669196 -1.02203723910994 0.135564210112873
-1.18744021510880 0.486268827390731 -0.523530697905003
0.712610291231962 -0.742861905751135 -1.11914682533816
-7.872886017457788E-002 -5.418038076878784E-002 -0.136050274570111
-0.571806261637450 -7.169159166181699E-002 -1.17855111933846
-0.973556151596987 1.01442263043938 0.719459364262956
-0.217681456280189 -4.125590378229298E-002 -0.436278515595617
-0.321110108720072 -0.882807531461569 1.56520769260838
-1.05358549197849 -1.24944092277101 3.01602172813722
-0.999623131248375 0.348734797430386 -1.84501538028362
-0.402637217266730 9.698307268764178E-002 0.830237902369787
-0.710801218454159 -0.117922192413237 -1.20627290729605
0.527238713624882 0.301824578386837 0.980472416127965
-0.440568464685563 1.653233837548328E-002 0.185217504833281
0.384768711794598 -1.74330313196171 -1.14810711872289
0.771184359597142 0.721914303760270 0.655587704570856
1.74464387508660 2.20428632936688 -0.663841764077256
0.516329273954106 -0.583628540075256 -0.252906941815846
-1.37338672092197 0.922806224728503 -0.328117471634018
0.951720175766285 -5.973250669388595E-002 0.157064775012644
1.36775564483898 -0.704929088359308 -1.44332741012212
-0.798954264966787 0.351847552457374 0.193737286675955
-2.81859767265863 1.08082918526743 -1.21925176876169
-0.604825660426682 -0.816333285878217 -0.179868086758410
-0.794795547223282 -0.666401089395244 0.453493129286729
-1.04625928646332 0.914278491488319 1.31732491348730
0.188853346993203 -0.278518609428111 0.882834253964270
-0.217675309853724 -0.769329946228136 -0.212386473507547
-9.309585716965856E-002 1.43624864329939 0.117576049662015
-1.92855448740736 1.90799570192374 -1.05467939894455
2.05027117347999 -0.888347770839044 -0.361453931984338
0.489376079743576 0.721828838471406 0.230668662291719
0.168438012078082 -0.566108639526535 -7.672415000793660E-002
1.01837948947163 -1.03983285153539 -0.514679623165042
-1.18383291687975 0.434779055693474 0.555383796925994
-1.00479963433072 -0.381887377824039 0.342804571583098
0.784806233519315 2.26927712530164 -0.340678358907390
-0.127299301576456 0.732228405237311 -0.630690376447998
-0.697371251997905 0.794959428849552 3.568318969977853E-002
0.446853235170201 -0.164731245250918 0.237900723512021
1.21248604020323 2.907947064291467E-002 0.594411889694647
-3.563101556808718E-004 0.562475751554923 0.304596581727009
-1.01715091357451 -0.395450678241747 1.58385878143422
0.480203642220042 -1.50043277409727 0.524561272320051
-0.310646039149941 -0.130990590362462 -1.53421307825573
-5.735398024745047E-002 -0.578111976106810 0.704755539310814
0.466400611573186 0.612130391116642 -2.18278746149713
0.322076529592325 0.687963575843794 -1.19942962177404
-2.07375558978261 -2.04642244551973 -1.23099114306104
0.990818827542105 -0.231332912316011 -0.663764366023489
0.929048279558767 -0.341622413506021 1.14500362072417
0.291585167648896 -1.42534350547507 -1.68895575125713
0.121797870760470 -0.743059901978171 0.653089974029993
1.90388047091261 -0.485502337597690 1.770461719514232E-002
0.123067742327816 -7.111318781885785E-002 -3.913913889194586E-002
1.56301728766075 0.480662544703698 -0.377116585235682
-0.216011147760656 0.201005486434037 0.810822571789116
-2.817561552867063E-002 1.32849054989364 0.571677923041151
-0.970403823175771 0.170511939610940 -0.871685718129291
0.418404693550732 5.841982574944267E-002 0.191358202672531
-0.882475262499765 -0.658139941542853 0.316220073875024
0.118835114957374 -0.606418231726300 0.117753057081985
-0.526305664272920 0.265964287935735 -0.243366144673221
-1.30626383438765 -0.640554469487151 -0.208311793083014
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-12.5617073260440 -3.31739270097401 -19.8151653783421
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.6464190716207 12.2265605068892 -4.67402261214704
**************************************************
Configuration num. 618
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.121774610436667
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
9.00693442850531 0.207673495575674 6.908194518905127E-002
0.817520109329155 8.88225348724719 -1.239711845879159E-002
6.351259725450700E-002 6.883750039396652E-002 10.7470742509297
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78308410471422 3.99597021853552 10.6417927469609
1.53625487643649 1.83628936496040 1.22011825897796
3.65463820069163 3.83425823304030 2.53344433986645
1.44207285331419 1.80978376484652 3.86235929780791
3.85693180413088 3.92556029736794 5.14435491559082
1.53314235857278 1.84873949371397 6.57161007181330
3.78607396867574 3.74914419013960 7.93851067500860
1.58189559355017 1.88978399071605 9.22510198469520
4.53733382406114 8.55346847044633 10.4673613594333
1.79794138193883 6.16940206101886 1.19874950355286
4.09801362980778 8.15726744927860 2.52557353161977
1.89274036122574 6.20775322742011 3.80518278979867
4.57932266857148 8.65780594838325 5.13050083294610
1.91818064454435 6.12013634972089 6.47914720039540
4.21815703672317 8.12610599755856 7.76232766230435
1.99220795789164 6.32283845836478 9.36136333051495
8.75829275731106 4.55810558029683 10.5718926144813
5.88395961128889 2.23225899854950 1.32653193651982
8.18213758815067 4.01715436736443 2.44512773831586
6.00561980487054 1.89470579735608 3.91446594389099
8.57730003060178 4.31084054943544 5.14651468787122
5.92187324710431 1.89853352798503 6.61856343020051
8.07203794611459 3.82718944551472 7.87057439490425
5.88254871422543 1.76617408976221 9.34448283015731
9.33936903810253 8.88174426459836 10.7019354553524
5.87612735120819 5.93079040085223 0.898788351010580
9.13592957486028 8.79633838413116 2.66144481807770
6.72272243176406 6.77410525708940 3.63714841593362
9.22419482466967 9.02095388615292 5.27706421792232
6.07410398809775 5.93003264510268 6.12642128755295
8.82751858137097 8.67517596249892 7.93595893344158
6.73194881449585 6.55617411297773 8.89174412605008
0.698840500724279 1.01258908851786 5.26987454152799
2.68200440414046 4.56377488516887 1.13131516477481
4.37647859185020 2.86345883910653 1.18330691956355
2.34434781409242 2.59436646475727 10.6216113667815
0.756475451658522 0.925198888474688 2.52294616340064
2.88473226183229 4.63263412721767 3.87665606176667
4.50080048146028 2.89571401709007 3.88235596087387
2.31319318994112 2.59264390787753 2.46201055768747
0.638459684285401 1.06163452187646 10.6881522029757
2.92077782035197 4.68718984448650 6.42905922906482
4.58210580836544 3.10132546228581 6.51148332189372
2.32381437460167 2.58444039273591 5.24462796122350
0.681902487094770 1.25494366091300 7.87739599920422
2.84527143896806 4.81522980729833 9.35833706558235
4.45119865142286 2.82878317622789 9.29194255085822
2.45066837172991 2.63145592941486 7.93627546801922
0.841152375934753 5.18851538277471 5.18064332228177
2.78394195563288 0.374500534584405 1.18199440743225
5.06590965671739 7.48346154704717 1.08945837132806
2.82692733191903 6.97103585232885 10.6402151295480
0.917526492202959 5.57333138124217 2.52587766225425
2.74709518210228 0.384574083366012 3.87407445588654
5.26399142540922 7.70652979639306 3.70510667391602
2.89634758469802 6.96661552007702 2.47496553086510
0.922889772183283 5.55531969228712 10.6164326202595
2.97882967831385 0.417017809892428 6.49947521773842
5.01103439078884 7.46408456044404 6.32281961422741
2.74312508135808 6.84906808664521 5.17363275239378
1.09130546571963 5.49134739236445 7.85958209209394
2.70160416386224 0.313884496113768 9.14071045321055
5.09373171511563 7.55211419153551 9.10120006186794
2.76139804926458 6.99109329844232 7.79756492929670
5.10925289617874 0.890276980547687 5.19024240980823
7.54269961536783 4.84429587657754 1.00944321318169
9.25449991796039 3.29996770451762 1.27455687784893
6.65627209097008 2.62324421044251 10.6466656957051
5.49666351049825 1.07055678234178 2.48191291525480
7.74010177499631 5.02086745579010 3.77564969615614
9.09290804008216 3.19893324059678 3.86460209460870
6.80761694099074 3.00133775599217 2.59412712436186
5.10597391358889 0.690651724719200 10.5000713463420
7.56945645337290 4.86575340959299 6.42215426475947
9.21542581803943 3.44349321057825 6.69608907726498
6.61240909092149 2.67523118193444 5.21732459456355
5.34542054054011 1.02261678544588 7.91027707406486
7.65903785281466 4.96196341803238 9.11521738747999
9.28246371015803 3.39970650789407 9.34486189193489
6.86092098453814 2.76956973220561 7.87338131842087
5.09527787855006 5.15252022534321 5.08893843478189
7.80102428388168 8.42456688867565 0.518395274901937
0.808841484169193 7.65355675521138 1.24264298914901
6.99021225407550 6.57251374172444 10.4886416797969
6.05467243181543 5.82948609492928 2.49610852737549
7.59865158370012 0.881401642033950 4.01042963355026
1.01798301290833 7.84694508311636 3.82471253759351
7.79152429509793 7.69980282651177 2.79697878603231
5.01587686772964 5.01356999743900 10.7043003252964
7.42476955360262 0.694030137269418 6.52705376389024
9.40650035435919 7.41001776335073 6.07326732621478
7.00099905428288 6.95777583234793 5.26038417306254
5.88940262876390 5.74161153258703 7.75334507913234
7.48976660636291 0.757641217183382 9.23227654745789
0.753622871384443 7.58407937435553 9.38853766835364
7.72302433764053 7.47174916575211 7.98405004601656
6.90701420983672 8.73899966676834 5.560552952893898E-002
1.28209191529568 4.51656141634942 7.74969139622500
7.75005472007049 1.11028466760901 1.73627942755813
1.11391130847663 8.50413030827278 7.27906185390359
4.72469437629084 4.67778333149641 2.56015873504870
4.62630260807783 4.79020128373954 8.20313361867822
7.69728978460553 7.94765588150092 1.48689886659164
8.58172411432747 6.80096654620203 6.39113128850729
==================================================
Total energy (eV)
--------------------------------------------------
-741.040969190315
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.33311610280665 -1.31843898482775 -1.46946212530778
-1.38881336746967 -1.91230969707717 -0.573705908673345
-2.26968151463469 -1.49504133379914 0.269640913588119
1.03951955233755 0.361192407025914 -0.475542990519184
5.324086172638796E-002 0.979371050278435 0.736140967046679
0.364311214977468 0.587029627626032 0.812038783353736
-1.19219445029146 5.542103921568787E-002 -0.911735875925498
-1.45318322454532 -1.13766936924283 0.102855882303887
-1.15085831478646 0.780076184019581 0.764351051921199
1.00057797368693 -0.116247028241128 0.102082214814055
-0.760551449266999 0.975947503142692 -2.00527902069905
-0.477533404108357 -0.761697515207277 1.46293795946927
1.79481869180953 0.830235333963295 1.676713668092422E-002
0.881250210545179 -0.414278280407253 -2.31947242645793
-2.37983038319041 0.467233501481071 -0.801860829063050
-0.293892307865648 -0.486378414940934 -1.94301501140946
-0.284894487790715 -1.23354316623490 -1.01684479726349
0.298310339178076 -0.992071138186878 1.34761030677693
0.151865803361576 -0.207137834506717 0.739099879250894
-0.823261364185923 -0.800393171254002 -7.251508807693453E-002
1.03287795218304 0.671195772678252 -0.100597400249945
0.477891202697628 4.144147884200970E-002 -2.30460687293942
0.316123556453170 1.30249997138339 0.709600688835654
0.522449190949606 -2.713662950928888E-002 -0.738040884440445
0.876129441292657 -0.241458002617857 -2.19325795952724
0.929208060231333 -0.344119642694427 -1.23032416476189
0.363933934099783 1.81618231452234 0.184587312412401
1.35340589038595 -1.07718815835782 -0.509619878201864
0.233631550125497 -1.36421142934615 -0.609244780190299
-0.998473615452113 -0.678361758461783 1.48338241800467
0.287853589173362 0.754261781832852 1.18844734131095
-6.890765106665410E-002 -1.19891422021346 -0.220066831734446
-0.124721585748007 -0.603062269909722 0.600133290706166
1.60602377019416 1.02204797043270 1.20823679518070
-0.460780780037123 0.684010570194343 -0.423674663877349
0.732007373265774 -0.173861612422518 -1.49257896259767
0.170943332325471 0.547609065876184 0.514989127508522
-0.109342470488201 0.615903430920577 -0.559546511648651
-0.645160300950496 0.617083903638612 -0.197752661760551
0.925118121653627 0.153720532748647 2.99126991376505
-2.305733110458034E-002 -0.684535248977865 -0.952432411147536
0.490492185613375 -0.141352642139471 1.46994423888492
0.271064186544361 -1.48757201183418 0.873019271488274
-0.315843665266827 -0.470595799575438 -1.05580993790643
1.36249053282217 0.733704942815293 1.50449461565260
0.768995076046954 -1.57829264799524 3.910623208450377E-002
0.356241924044644 1.02720228094649 1.23761291993257
0.514706459916142 0.810601677746419 -0.906318514175427
1.04634735699452 0.534988533818220 -1.01718462577880
0.841835235825350 -0.922596118720447 -8.542415976397719E-002
-0.880021100549164 0.406012402325787 -0.512720292256309
0.473333416958261 0.259591795697964 0.480278290269711
0.827693866876416 0.288704270997928 0.170406093055779
0.794836854392968 -0.990534170578794 -0.365834169134360
-1.62292327828472 1.12480909404370 0.563901478799841
0.373874715081969 -0.804689759991471 0.735713057737511
-1.62189385118875 -0.807353218526124 -0.178789916898608
-2.09274145069910 0.702631734676403 1.65161071415142
-0.373365712520469 0.190588717154496 1.13408986134525
-0.633150249685001 -0.309161092501505 -0.307888393840754
-1.07873386273673 -0.416037136548707 0.342070232908065
0.732669679825529 0.172232732402625 0.926150797282784
0.852121343844463 -7.264541864787606E-002 6.275087779695145E-002
1.57757805511738 1.18688734641286 0.530732330919504
0.113548341576600 -0.763228693718867 4.079071313342320E-002
1.36977061039121 -1.51500141694164 1.33607206319354
-1.32017899311785 1.72565297483256 -0.474627678898403
-0.117534493047959 -0.809608569591925 -5.977315581847764E-002
0.106970832330579 0.295708632986051 -0.300766547026507
0.502082685176927 0.305620818704514 0.766046099054387
0.346475575471341 0.390563611102594 0.764450783289721
-0.478630505512953 -0.340674105694383 -0.918361703928131
-0.484593178340508 2.057885696958389E-002 -0.589117663075115
-0.709780300211582 0.159721652798835 -0.386954609141812
0.934026523396488 -1.01196321393087 -1.46548457076347
1.02737908726478 1.02986988589933 1.53634109749520
-0.872245070981239 -0.688255829395672 -7.713611260793704E-002
1.76168317453173 -0.609512033499660 -0.355132388451611
-0.674232450616609 0.728731779390747 -4.807417928498209E-002
-1.28756441717639 -0.256430474606562 0.575117902002056
0.489062207556724 -0.148745453156316 0.555533164778142
-1.57773271282138 -6.498851001789424E-002 -0.229186785198989
0.484062354351567 1.22930795785135 -0.121866284142835
-1.86650567283063 1.65363168762616 -0.407653537379974
-0.229725380311707 0.694584012635021 -0.629546253777897
-0.462280110291211 -0.994233151065321 -5.967731272275822E-002
-0.924457681708396 -0.225718881994351 0.808153285902795
-0.338897178666144 -0.390079531700919 -0.442141274473942
2.09656213766893 1.98423530163853 1.03028791290799
-0.657368313879683 -0.356270574812674 0.469088493884038
-1.80765368980350 -1.16610214168690 1.05376839720332
0.835819838098154 9.035901246238910E-002 -1.76196689023922
0.556216105940471 1.25989428492498 -0.795451210081639
2.794916160292829E-002 0.287885439773906 1.17725606213331
0.369077670236575 0.812601740327716 -0.100841455342931
-0.917182840663193 -0.717866010100301 0.137957890858303
0.149932789191953 5.095548731242233E-002 0.551452577324939
-0.121987486109096 0.501512821585941 0.499146572162622
0.641092922188162 -1.35507519913900 0.390685398608219
4.063014134816645E-002 -0.829474488909196 0.577491651542097
0.757405343727714 1.01364043984235 -0.527646464593333
0.467603597317866 0.582062795156628 -0.152081052512721
-0.661349362042160 6.801443664453621E-003 -0.450594165731701
1.58252610278983 1.99272214288395 -1.29183460705835
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-18.5749964333606 -6.24863806165128 -51.7057350516125
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.10834524017870 13.7395134781873 -7.22220968159578
**************************************************
Configuration num. 619
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.121774610436667
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.99185168045362 0.211880830808774 5.689214543912263E-002
0.817416005254375 8.88128252596714 -1.516579914131773E-002
6.365274314611630E-002 6.898939613254529E-002 10.7707885748308
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72182184069623 3.94155231084289 10.5504520170215
1.45982306730984 1.80985254761996 1.21025171167272
3.61775680084236 3.75505392550604 2.54567760326608
1.49818023768182 1.81155873114274 3.81680886647902
3.86427155162691 3.92706514675001 5.10481314466065
1.53907737872827 1.77877498742053 6.61344383246110
3.76342768430974 3.79621813066696 7.84033059316253
1.61538866715067 1.85420615217430 9.22956249004707
4.57684163103326 8.58729722929660 10.5487223657520
1.80824629305540 6.08541744841973 1.15124194698709
4.02780954406438 8.12094914232771 2.46174577336047
1.87295779599062 6.13633052044049 3.85878517350594
4.61876205185604 8.65552265990777 5.13529192169603
1.88259860400515 6.12264575578967 6.38724957592134
4.08700736814211 8.13402434223085 7.81139205834942
1.97284190854538 6.29954602845936 9.28770916674990
8.68812410985020 4.63851283669996 10.4839533367002
5.79641671128922 2.17950172243252 1.31998343779323
8.18301401612453 4.02610641633983 2.46778970168419
5.92648244978194 1.88585439127696 3.90907455233364
8.61717799553537 4.30946791081158 5.17224542888560
5.87280853944524 1.85089073370755 6.49680466119277
8.02660320973451 3.85092319405407 7.89103326604622
5.87365263589520 1.71449482935471 9.26408848293911
9.35405613795323 8.83204066586774 10.6321009474837
5.92197426636597 5.89944758645170 0.796106700995820
9.08186618926766 8.87431326819133 2.69439829987764
6.72197332535929 6.74727265375996 3.58462078588095
9.24692236864125 8.93497492757855 5.19459740252458
5.98533572273747 5.94259202708894 6.19340864583798
8.84351181917787 8.65445672751476 8.00162138294950
6.73727514652477 6.59423216543748 8.87852198841094
0.697663967982896 1.00359334508449 5.27564078473637
2.79237831778536 4.58635961612586 1.13382082059958
4.29006706775859 2.81707717466836 1.15612389485122
2.38250307808006 2.57886059363430 10.6373909249122
0.707168589085729 0.986269180610399 2.51132993800238
2.89484728745235 4.65766749653370 3.88189736893906
4.43136443512811 2.81452380551791 3.93225771932641
2.29922119991697 2.59789170100753 2.60029144314730
0.685316277552299 1.03973407674461 10.7006298961793
2.93408570668128 4.67132955395592 6.57729625963025
4.51260472239978 2.90273715216575 6.50129720375334
2.31265364753447 2.57283066842789 5.18386358444033
0.756335140787116 1.23193617017924 8.01052093155862
2.89628602241127 4.79366094113817 9.34610224554469
4.45131686670232 2.89825270560655 9.32270739635931
2.45402355533747 2.66858250643451 7.91539269127822
0.900050416166470 5.24532102409918 5.14732601509220
2.87133159793302 0.276747888140742 1.16266530379526
5.08518990482256 7.48173387435365 1.01010066839143
2.76204390945465 6.94416552446464 10.6772519013041
1.03840161019522 5.54540518284589 2.57068189510479
2.72743826980839 0.315916089385365 3.75613666199047
5.10636428017815 7.67840104476228 3.80160754200238
2.85538269775710 6.97809226941615 2.51498415357587
0.884277167104834 5.53773829881436 10.6072996353778
2.91021442827042 0.452102174386133 6.57201343771761
5.04065284262372 7.53882226173117 6.33538431749670
2.72966105632390 6.84502594954803 5.18622606666859
1.01927897235851 5.50057893564243 7.93697322143351
2.69827244503797 0.345788303755014 9.25542457145630
5.12603897136262 7.60914311371122 9.14076677819807
2.90033396605274 7.02128412442365 7.83488243954494
5.10863550764857 0.776559334535974 5.17450696974545
7.57824350574526 4.91937127025904 0.977674457185448
9.16901007168342 3.37501864413399 1.28129947934010
6.62824619668300 2.47586091162319 10.6670973705730
5.43654022515754 1.10883251008361 2.48643602291644
7.70821049923223 4.98480386090967 3.84490615192550
9.14990784982082 3.22661910561209 3.86894677958490
6.72283282793907 2.99544542675642 2.53954815611762
5.03708851664690 0.705500896379398 10.3582323235613
7.51452161927813 4.73120429337857 6.38280271603947
9.16927768678219 3.38545384625238 6.64732985728054
6.57684710457376 2.66089022897184 5.26864683168886
5.33579544901954 0.979700205868028 7.85595089703416
7.74401725873855 5.03347876216956 9.09104397034266
9.22292229751203 3.46146071439403 9.32007246453847
6.75599351320358 2.74209476865691 8.02243992757279
5.25182615225857 4.96837038583807 5.08895224401340
7.68242617827296 8.53869305547990 0.524898118752139
0.771051638264075 7.68234976669012 1.18433794063661
6.92474805245152 6.73501770472975 10.4599875301237
6.09929420845529 5.91017124978402 2.39066742572404
7.54833074656126 0.898961624141340 4.02028334483369
0.898413354414662 7.84208348391100 3.88639311771297
7.73882132033823 7.67718827522232 2.69085437463695
5.07267698376587 4.99322093757306 10.7433352639248
7.46653585978807 0.604777759733047 6.52482784482311
9.43260503901994 7.43338400379953 6.20120863385427
7.05687256071851 6.87713309958489 5.19066341629908
5.96059870541604 5.83137776305529 7.75802584227162
7.52211999648232 0.739327978250475 9.26998136591960
0.828545720758513 7.60546198352118 9.37739677609435
7.75080664166580 7.47855863188263 7.96816064660967
6.83738842794330 8.95246334606131 8.904762086686593E-002
1.21690728970266 4.61658469376961 7.97884282927911
7.82452542111792 1.07905919247280 1.80170704079836
1.12537745174642 8.45002058367742 7.36009644549529
4.71541956144785 4.59171928137619 2.54992793512220
4.62769677251470 4.78389074136394 8.11555252511509
7.46429271040420 8.04627347117374 1.44658124826815
8.55008569191830 6.89475935761342 6.05117972689088
==================================================
Total energy (eV)
--------------------------------------------------
-741.708899243280
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.28041986744894 -0.479438149401298 0.955355154244736
-0.368241776325469 0.387586954148126 -0.440005254158328
-0.789012707008499 -0.249270883236470 -1.16648735367122
-5.712867924258964E-002 -0.727322342676127 2.57894723400625
0.142102548515933 -0.576274085406631 2.35371358676366
0.615419502848327 1.36968507286035 -0.555183959519948
-0.340240514564940 -1.93130075227442 1.05749442314693
0.235729128330510 6.232508744245808E-002 1.83254841094100
-1.20520809637861 -0.593675702929463 -1.72620539724904
1.02736418021136 1.36106635797396 0.853257698931856
0.940951211617303 7.696802612813024E-002 -0.336143607756037
1.16469820043330 0.432601968923985 -0.496388920316203
-0.964104801378105 0.611820076604257 -0.610276755056077
0.332252105754617 -1.30858384721069 1.63825798800686
1.91414375668802 1.97858521540934 0.824961849327642
1.21520522359857 -6.057478091833454E-002 1.09218483980061
-0.214615483622570 -2.15298939901056 0.679762026773520
1.04859588343934 0.838392089228379 -0.618333578389935
-1.35513301617666 -0.416784776777125 0.502039158754415
0.774087094672121 -1.216573268812585E-002 0.212546986448501
0.291427205083307 -0.636012703967783 -0.383806877072683
0.363368118023021 -1.52047102250114 2.11569250673570
-0.430998946271887 -1.28148185145914 -0.478464976674048
0.385222049507060 1.80245096951811 -2.009888512848254E-002
-1.90689202701586 0.904732909573392 1.12402544779488
1.21934682465441 1.01324233473884 0.179527323389627
-0.537646917129224 -0.139337398736556 -2.52421218775648
0.394658643053160 -9.257965888189265E-002 -0.105693336174081
-0.795745717598465 1.94329451176406 2.75389777787594
1.29364160984476 0.383249479946163 -2.59163185147238
-3.281810849967112E-002 0.987836321392260 -0.861555414552628
0.493820822672184 1.23808254523655 1.24773499631319
-8.050707497967584E-002 -1.20474955507944 0.225023137196910
-0.201256796835452 0.654959059491535 0.683931018807484
0.128677339980261 0.436200881318069 -5.730596496875364E-002
-0.795020607964737 -0.144370378253473 -0.620656091099173
0.907503847353739 -0.394153663856122 0.867709725786373
0.564025886760599 0.302144132928147 0.332228767727350
-0.195272864849986 0.829774016215381 -0.802743893560914
0.654574622400555 -2.731622913493332E-002 -2.06767878486698
-0.675225171205950 -0.409819248509615 -0.797172215326489
-0.197330165240122 0.952320100861702 -2.07332990033513
-0.972217846889542 1.34581506006091 6.021667194200514E-002
-0.234823910617436 -0.411856758585734 0.646212855525810
-0.434469200737927 -9.681758219710723E-002 -1.31132337171773
-0.762780694561837 -3.080057577316250E-002 -0.882064708830888
0.114876380289667 0.489040622119422 -0.260110396144244
-0.332770190058800 1.505766888637905E-002 -0.132404960991081
0.113668383065886 -0.114663771222010 -0.172913232660076
-1.57373283374182 1.91216517304859 0.500461386713800
-0.823372402599200 -0.469175025364156 1.07999166290996
0.510499557135599 -0.462649163969460 -0.937922019911200
-1.50550215455729 -0.330929444948675 -1.05682870080235
-0.112347386438093 1.15854820637150 1.90392731867845
1.53155919084662 -1.28495721212106 -1.39433928199066
-0.264671780552142 -1.32775704326786 0.161897776225889
-0.286451702049140 -0.280177082651909 -0.291625444389104
-1.23957902425613 -0.196458369489027 -5.999686378092401E-002
-0.657689388830458 -1.21137133185169 1.40348533237316
-0.140804535848883 -0.177847555561664 -0.701951428319649
-0.153479690921572 5.32793558051514 -1.15555363895935
0.397064467828227 -0.118767555664849 -0.139370995413778
-0.613252426105105 -0.295084320639545 -1.58788402037900
-2.46414663814339 -1.72182379422370 -2.844457518675354E-002
1.23386178540512 1.05764035164382 -0.199769574997761
0.121232244650829 -0.999824014542907 0.821749281107919
1.22919766638036 -0.499693996774535 -1.02469808970926
-0.262646984171367 -4.700041524039287E-002 0.591572007279148
-0.388395550263062 -1.67874736315779 0.329524451042386
0.823747329534748 0.163162958640947 -0.920305363986259
-0.696951109523123 0.790039454379924 0.697299169433536
0.782680078041117 0.554090677738353 3.381439172316061E-002
0.160718198112366 0.794044206656380 0.862959691626628
-0.766409686563401 1.48154621025638 0.913032464644658
1.25460444739432 -0.858522201188636 -0.241574504439385
0.718355556497426 0.252108628961841 -1.16621643334102
-0.610846721634222 -0.668972806213481 -0.583436618041578
-0.673695731222431 0.906549604393711 -0.352841746198662
0.364947592673427 -0.517367271251807 8.603721158593826E-002
1.01410756135042 1.40920892224658 -1.00732178594889
-1.39071483155982 1.02923775996334 1.27470672595158
1.11530652340310 0.902041041290458 -0.708042622826166
0.681475450477980 0.148162332102236 1.12586890331662
-7.586163975036751E-002 -0.403934702717504 -0.718192176450601
-1.16986710674539 -0.532069961053646 0.391213629624373
-0.500965776161070 -0.955888488823288 0.102928950873870
0.335167291384295 -1.51733020287982 -0.675655723602075
0.104060813979750 0.309452755975122 1.09266098940102
-0.687525839022611 -0.680624421528293 -0.432449668683145
-0.643547667257313 0.265723729990563 -0.158021944345500
-1.24042876701380 -1.14436673033758 -0.800160042030292
-0.330361238818015 -8.401216560569483E-002 0.636753721656301
-1.00365656645649 -0.674063741758801 -0.648984932905601
0.243357992779951 -8.023162989860563E-002 0.671657000163693
-5.368064387910683E-002 -0.144820284860527 -0.863002938103272
-1.28535421778574 -1.14445659802661 0.685866608562482
0.231737746930711 -0.599781278361460 2.442671389035010E-002
1.11078810260359 -4.52395116673639 0.296720799278614
-0.487355641203795 -0.531555983923802 -0.262970103514831
0.824039122098578 -0.244285327806172 0.427342728083301
0.881975951329720 0.807141755337393 -0.144377073689219
1.20982399208906 0.837324315260609 -0.160432188339108
0.521048630952499 7.483107075179204E-002 -0.319214372323859
0.974880925985017 0.818140427534254 -0.152330690821108
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
5.43802195721121 36.8445779049105 -35.5120866896289
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.1825721125012 21.5378881433058 9.40994587913423
**************************************************
Configuration num. 620
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.119870835631669
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.95934749085878 0.198738337032459 3.150278374584253E-002
0.821066951102483 8.92063739898873 -9.819697169112282E-003
6.363037365267554E-002 6.896515117831417E-002 10.7670033949240
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82811911699320 4.00549296227090 10.6294648358724
1.58854262009504 1.81724626741901 1.22164493112047
3.59005867797003 3.79522036920878 2.54994794185022
1.45023402090635 1.78861038194458 3.94348541114808
3.87905724835658 3.86991579200943 5.20900047497622
1.65158349247834 1.83074365769901 6.62311690746174
3.74682795742658 3.79619130134928 7.96527725341822
1.36579153933530 1.84793280352157 9.31548697476496
4.44270219181615 8.66223597821530 10.4177823958639
1.90296766681673 6.17041706736313 1.19240920524234
4.16428778568833 8.19290136397028 2.40462692613194
1.83839482020707 6.11801450193390 3.85487133487184
4.54223127829228 8.65946072017194 5.13096473237022
1.99479532124213 6.12517470554491 6.44071718520979
4.07444872680226 8.21061049792368 7.78537652491431
1.90471188417878 6.26035397303846 9.33873457759008
8.65746020550290 4.52857102478782 10.4760265234383
5.81917880803412 2.07066859022470 1.23808737875596
8.17953006157332 4.02078831970914 2.46365043158433
5.97802206897342 1.81515210733385 3.82866322028341
8.64587345818741 4.42627998022901 5.10786584505182
5.83369201416449 1.89535781733564 6.46337981985906
7.97563550247636 3.87477566866523 7.74324088786749
5.82972272120697 1.82208362689657 9.20335435769218
9.26510629713886 8.90940285194216 10.6482167341390
5.89452886885149 5.96562420017697 0.765622122312855
9.12702992683157 8.71837635700591 2.63098604612527
6.74777643078101 6.71815837871500 3.51471441548995
9.12574785623287 8.92131799433165 5.28592618172766
6.01294335532258 6.07448610824099 6.08493036037206
8.75567317179498 8.86128491998478 8.04600682986501
6.71848300922713 6.60449372320159 8.83315940694657
0.609211780572260 0.918312061834393 5.28491395833330
2.79146875964078 4.67717124402766 1.15417371063406
4.43161281749307 2.95570291843631 1.12297138850901
2.35181648857647 2.59120330979897 10.6432696957159
0.740402598382717 1.06159645932291 2.56824519190982
2.88962212840842 4.57203011469556 4.05299274585029
4.44965511341921 2.92873788396449 3.90296860669929
2.31417588839744 2.64441970483653 2.60409609161101
0.670205015897450 1.04730592932470 10.6154572964706
2.87611607393974 4.67082469634402 6.47586402925325
4.55695499340209 3.02224487541770 6.57285976121038
2.25416039626997 2.54039487439928 5.23972893438902
0.679961986529515 1.26395526496230 7.98675752345825
2.94372185224865 4.74402162789629 9.36382280549285
4.49135872682478 2.89829800286843 9.34281797173129
2.40590710764497 2.54432400203648 7.98885375794543
0.929768999852332 5.31926107305210 5.14852488926990
2.80204752846584 0.450003312768368 1.18909180642016
4.97869040356890 7.60435587434132 0.966219069409836
2.85925614753600 6.91348398306650 10.6040880539101
0.983754372130222 5.59884129649980 2.47257020611625
2.80550417171167 0.406544002876133 3.85276423082735
5.21009600267768 7.73918514772401 3.71254286961632
2.81539678492327 7.01298810025778 2.49141266166187
0.823985072508958 5.54136076332252 10.5334192147196
2.73538705585771 0.396385025606411 6.57376498159532
5.03409280310282 7.59774738028568 6.38319671153371
2.79350384400208 6.85190500373259 5.20920001575985
1.04824576040462 5.51292432753065 7.94982312233628
2.59908235360761 0.339884410959330 9.19028584786306
5.02872982793553 7.55218918875458 9.00508871770040
2.82180173227129 6.96317249435616 7.80163661048190
5.00021311650066 0.861122435804107 5.24849383791279
7.47155650966398 4.81355198859173 1.04745116863165
9.19648370182340 3.43833473386716 1.19312869793600
6.62888294774485 2.52710025240558 10.6217195086064
5.33604689110737 0.922881934346944 2.41636612040979
7.81975175642603 5.16597623468716 3.73156425243497
9.08387762471990 3.29684952275630 3.90349952544458
6.83398049012503 2.72511262792328 2.56097692260047
4.94374838897539 0.722888969163265 10.3946122311108
7.51738362677593 4.85763261389098 6.28515797596207
9.24204266900213 3.39430683772955 6.58868011858500
6.63773756046005 2.63699718795060 5.22321616265257
5.21931390416852 1.03134603644619 7.78585076131737
7.73955642983474 5.01221628812675 9.07925503912415
9.15320424548187 3.39602923413840 9.26197664344172
6.76075595887335 2.85106038313092 8.03824051056504
5.12306486001397 5.14550670374491 5.16346758069517
7.61486647505177 8.72551864609047 0.424425478390170
0.906106447836297 7.77040515568341 1.19495412633822
6.91957975274964 6.79195355584767 10.4509407230880
5.82169933317739 6.00049186162313 2.43944999019604
7.36055812797426 0.685707901560779 3.99441736640199
0.829999371312812 7.74305893889062 3.91601711921668
7.79533249691803 7.53955890439241 2.47148493663867
5.12018899963495 4.99052938721525 10.6917443631342
7.35099813076128 0.643709648560438 6.62207621621324
9.38427602306344 7.49094585957680 6.12736919599064
6.99656075904517 6.90534885592246 5.09499039483689
6.04241415575986 5.74830638958321 7.65373635095896
7.38646738051835 0.784682866753133 9.36147855416097
9.66793615970119 7.83056448565125 9.52462970017467
7.59103463836977 7.67965518718674 8.07128572433136
6.92870119602803 9.03647774110984 10.5929155120167
1.22590125296298 4.54118361730157 7.86673948582190
7.69800125732656 0.978447353178028 1.79493141074302
1.18062615780859 8.25009246014915 7.64349378040812
4.70988409816845 4.76656995576538 2.49102011394622
4.75468414818008 4.84076537123604 8.00563303805074
7.51026693233946 8.02424673445561 1.27625878990933
8.58493166462243 7.13019462213229 6.65105557978564
==================================================
Total energy (eV)
--------------------------------------------------
-740.989139528723
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.13803890755260 -1.14143324088484 -0.518969968930174
-1.03055591511711 -0.250187377783863 1.05825493281545
1.36460144678693 1.52027271370033 1.15127961860407
0.383819328543080 -0.521407214989838 -0.919990715093262
0.648786717118728 2.10900098239630 0.427572131036824
-2.88433103378305 -1.02628616253714 1.75421607420221
3.834575623629177E-002 0.508585328880227 0.502564701973676
2.31801194802661 1.62331161630169 -0.507100270051470
-0.225725118513854 -0.575627793630688 0.329367109859317
0.245030457098279 0.924401534835865 -0.551907833852311
-1.32790462676950 0.478356805146501 0.525693366741262
1.60440751405112 0.680387445806202 0.228455757911611
0.737329066177316 0.902542247536485 -0.683775155400685
-3.897781979853000E-002 -6.647748119610548E-002 0.701541247241396
-0.721161784515607 -0.135694482350164 0.313747129471004
0.680127700264335 0.596789916405118 1.439628882973165E-002
-0.394698036542739 -1.08162626861068 1.38369431097676
2.065571118349208E-003 -0.765553562752471 0.928816608798939
-0.500557957494693 -0.734562757438507 -0.605318366584084
-0.681348231298166 -0.308963701651179 1.12716945765730
3.428589312942154E-003 -0.733381325818689 0.621384093533386
0.173232852299394 -1.95878074521843 0.978136803205724
1.01124581487518 0.418076524456796 0.580075950479838
6.068853784203498E-002 -3.379740743426433E-002 0.783628784097203
-0.231269453219833 0.350018481389661 0.602563869031998
1.17255948442801 0.316830464833344 1.98016625485410
-1.61841735003563 1.75781236631810 -1.16875857536712
0.895160255388768 0.507578459898607 -1.35774249546576
-0.623175205110355 1.47264981617411 -0.822889762224476
-0.322191856059633 -0.567023157143271 0.473252576738790
2.02422849413956 -0.707739615386714 -2.801623204418020E-002
-0.584381873288861 -0.530344074857259 1.54997584438859
0.699608133740354 0.358328485821246 0.194717007263166
0.540227157631359 -0.600388828164086 -0.175774850400316
-1.05334555376653 -0.714924624688473 1.06586692461381
-4.081118899785878E-002 0.133454210324828 -1.11884298923788
-0.505492124606893 -1.13329869366368 0.212503767687572
-0.972463655551597 1.87967002213834 -3.15533090895439
1.43205231432658 -1.24056581678348 -0.280232680349393
7.389961224759413E-002 -0.469191775249273 -0.647349168051043
-1.47222830166559 -0.828940700268369 1.81762084504693
0.837206606613708 -1.10209747947944 1.56625202761441
-1.18621278033524 0.225321163202997 -0.891223052488990
1.12388804686278 -9.756755492282555E-002 0.136912002883094
-1.62106717977537 -1.25280206924377 -2.26141441911168
-0.917808901804571 -4.800784094255364E-002 -0.841856728646010
-0.719867136416949 1.39924485027042 -0.361108265432160
2.22894468355677 2.71211490182071 -0.531370400667232
-0.135415825162847 9.139842910155409E-002 -0.156427685190386
-0.493148841026003 -0.582611158080315 -0.206161748036354
-0.266855479945808 -1.04526123501832 -1.818642742883405E-002
-0.683021151833281 -0.146148343406807 -0.177825894361073
-6.829958577422679E-002 -0.613827584997852 1.02478672828828
-0.857777360268868 -0.378714124509177 -5.214009267063258E-002
-0.398181284622289 0.625159870483115 0.517231376055065
1.96909516000995 0.152576173624716 0.617079199459551
0.793931261808262 -0.150762845611256 1.01165705479617
0.314862402248290 -0.358493802935736 -0.515579841281257
-0.597200120944118 -0.273616447406914 0.330246241654676
-0.692970701008116 0.366697285842992 -1.57251923018171
3.310017592164521E-002 0.350416457794294 -1.53710790348230
0.955358676710510 -0.995227585802686 0.142641817600241
0.304710525493945 0.710238409506527 0.833056992454536
-0.128305510599248 0.462134723847455 0.394607415166598
0.854570488100673 0.249549458957883 -0.837430989245737
-0.112783217687250 0.443998116068092 -0.524341764451819
0.401323767019242 -0.875038758021548 6.628331783667538E-002
-0.254458558436548 8.273130571936244E-002 0.555925378334145
0.316232784141621 1.58167332341264 4.559046784670451E-002
-0.770517054599087 -0.991603522157749 -1.03279645542002
1.440779213612822E-002 -0.106444235661617 -0.268042913571751
0.154526015152893 2.07488536251356 -0.650714182431504
0.345677718057644 1.48603581947606 -1.07629338266343
1.11722622958684 -0.739331278810946 0.570790948068400
-1.12421706431035 0.874677477987072 8.323437723225162E-002
-0.305271182803539 -2.637322475602514E-002 -0.743683443928664
0.386190433482530 0.280807122430855 1.32845586514851
-0.877146616419038 1.32424976744120 -0.725202544975475
0.475974045592724 -0.131409630262156 0.823951870428081
-0.655363607119280 -0.655584375833391 -1.70340713280236
-1.10025566087491 -1.01461000606678 -6.120837828711801E-002
2.38003137770799 -1.76288818217094 2.71444109276287
-0.328433309216412 0.493317500383200 3.082678857149700E-002
-0.506202333322573 -0.626069365525131 -0.717532767039176
0.653437833055180 -0.975433927525862 -2.45502386988759
0.786579271723916 -1.43314439144212 0.924018856058251
0.644086643827422 -0.146384639449322 -0.210342893071515
-0.674525059792186 0.107215126350593 1.06667104288519
0.491541886214386 1.40620261363841 -0.351105184188653
0.336154941400894 0.308871811859826 -1.47038057829959
-0.831241933478530 -1.47741583769275 1.13363870724631
0.816942644229787 1.38245578475831 0.488481369376076
-0.115153422345838 1.23568178469859 0.434653092552583
1.04893708914444 0.910440441752101 -2.26278966989459
0.755146384069810 -0.698612823292295 -0.530436563539335
0.562584960377852 -0.687725813775946 -1.12768097646722
-1.42973725869120 -0.617446487316438 -8.455135281123917E-002
-5.396454225012645E-002 3.873556383657337E-002 0.371402144913814
1.04544480602246 -1.32572836890099 0.379440147574132
-1.57391321396666 0.620439305315834 -0.158895108935676
-1.45648496058852 -1.21722060787677 0.294916687791995
-1.29102173307838 -1.01414667458085 7.633792271306004E-002
-0.404658917725248 0.598523523442770 -8.043966334289682E-002
0.736985979880290 0.568295435602950 -0.510498778999130
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-20.2524062577898 -1.16704692927711 -29.4995077981958
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
1.22391395658832 7.22752136143473 7.80050659036113
**************************************************
Configuration num. 621
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.119870835631669
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94940052003529 0.190762372473905 1.675065347676218E-002
0.821781179566670 8.92739962163384 7.432593592968793E-003
6.324163531400982E-002 6.854382097457716E-002 10.7012243216311
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.86176338404124 4.05266884679114 10.5614759624829
1.48533102738866 1.73996027996955 1.18593897375488
3.73648066966970 3.79026013156044 2.65022778421468
1.51574199146112 1.89009898074731 3.87884495921537
3.83306109200904 3.98307906189921 5.28129996017029
1.56191768618921 1.83470298817366 6.53371350123017
3.69163773393475 3.82547195537289 7.94915001746005
1.42599140653002 1.85855470055712 9.17334525343623
4.55167970828118 8.63178368587971 10.4238310933535
2.00434501586806 6.21089558813174 1.21821738434939
3.99832374743420 8.26602207724897 2.54146366597118
1.86542247223323 6.12704468090295 3.84299942043310
4.62587871794742 8.64918097712588 5.10407350712841
1.92354735530309 6.10829637418052 6.38219078749955
4.06112838843035 8.20913553722838 7.81661867424930
1.97932127613758 6.28072154037969 9.21579201330622
8.71026608786220 4.42926144425177 10.4470882594533
5.80426390558789 2.03451605396170 1.30704681473078
8.13936835628258 3.91015762015044 2.33630598542399
6.04186866314660 1.82578518755222 3.90839703436286
8.54119087800541 4.43035561007703 5.03425607123460
5.88091151453749 1.79041184294260 6.49953214348854
7.98639164454256 3.92599075791116 7.76333625892591
5.82509002771124 1.83905313140714 9.12499563071880
9.26586159792583 8.86099392571554 10.5311340610889
5.90061398839090 6.01652143397584 0.742144983796663
9.01711797700131 8.78303172073069 2.65373771664456
6.74665790598840 6.76742203598995 3.48034209882121
9.14933303454418 8.90455535224221 5.21212907570661
5.97343708791967 6.05972525333586 6.05784430387370
8.76589050836130 8.79034849340182 7.86272771994047
6.67711196297043 6.65652256525627 8.79544691624370
0.642797074509886 1.01860237794108 5.23269661729918
2.93588489063442 4.70693859795122 1.15645943346181
4.44907262339139 2.95685703328107 1.20380457072453
2.30496947776821 2.53654743818297 10.5371162845501
0.785866923264048 0.972559702205799 2.59088892390204
2.89870016238162 4.68248902151895 3.93607568628777
4.43718645196257 2.91121773328261 3.93251464320852
2.39781609107900 2.59643571801582 2.63330470251650
0.637203415156581 1.04550030649030 10.5989525698679
2.93336998115316 4.72516543937579 6.58220403629043
4.51500040844325 3.07051932572594 6.47951755099499
2.24618670102276 2.69810347011002 5.21008788503593
0.618966039444109 1.26331753981871 7.85207584257589
2.84803486684021 4.78223869517429 9.27923460284673
4.47850159870207 2.91908742427903 9.35671609762100
2.30593527732575 2.67451581225293 7.91664416479125
0.955395030602465 5.30123580458261 5.09905577293281
2.75646347578961 0.327898937346018 1.13532985291118
4.90625391635901 7.48793434144873 1.00018277485483
2.83914407134948 7.03788733959814 10.5167828214164
1.03383131129789 5.66131615836578 2.48268313216484
2.73192387577930 0.381633488343007 3.84171081287959
5.14539532364083 7.84749990787773 3.70458584985013
2.97143369437839 6.97253226407232 2.49439615856335
0.909932233101767 5.49294237009307 10.4856019207463
2.85998944684568 0.409384101248931 6.47513726166461
5.03722191223172 7.53590444613123 6.31821618840505
2.70145311984289 6.98840242985176 5.26000121131078
1.03870423901398 5.58427894300926 7.82164315572063
2.68024247298123 0.353208799999986 9.15781336784367
5.17323835817067 7.71151505945499 9.01944377009240
2.80164993521022 7.06718816890622 7.88828378957717
5.18054072248045 0.772940419990644 5.23590939534013
7.51207601202588 4.80398883439510 0.999050270504887
9.21113845526123 3.38002201797883 1.13475544940769
6.63766234558727 2.52397322063653 10.6317715937449
5.46203215966082 0.927465512726616 2.46042033226295
7.61697752956811 5.02108050167308 3.72066383517763
9.11978277886475 3.32688551432324 3.80837246149256
6.80186730806498 2.87213656703460 2.48981841624082
5.10505716196984 0.742941058361560 10.3788919676531
7.47441020521413 4.91710164038748 6.35074513090412
9.10289836312136 3.47643883228325 6.45814652225731
6.67990074550151 2.59066922794096 5.19072907055995
5.21526365417667 0.983156638745197 7.79806134588060
7.76438813050596 5.04159675021167 8.99215954032255
9.04296987685161 3.38728334778629 9.18779950779485
6.67909325026589 2.88084426199736 7.79449576816817
5.02616383003729 5.14926900088378 5.04928301860732
7.62926074112093 8.58931783735589 0.435644888199548
0.805974009295155 7.88794829993926 1.24497799458682
7.03087346517281 6.80852923486055 10.4170348055653
5.93538031534136 5.94228237539824 2.40625824819962
7.40080016068782 0.674546320705404 3.98299808461410
0.913340933458266 7.84295044299171 3.89311355448660
7.79144679220236 7.56315451626568 2.63673342739529
5.06077811901274 5.13952990842814 10.5720471023767
7.38394138016267 0.692957828351506 6.49582499708779
9.31264317191675 7.34225871094578 6.01470986488875
6.95117981886583 7.01506899837035 5.06652837293580
5.82483008078349 5.88293009915568 7.71621309680414
7.58543513447902 0.782571949519941 9.21823095729420
0.764776726414636 7.60175522808317 9.34294746099414
7.56399590904605 7.67756792784675 7.99874803318271
6.93327937900998 9.08687545631480 10.6423058500124
1.17641518045993 4.51224164437778 8.04266415708683
7.73483337359642 0.892609732722463 1.71212328369889
1.10205224899951 8.34591430025081 7.33773823207850
4.75837307595557 4.64437471122225 2.59827664854779
4.79037279001543 4.69626754057285 8.13794747343329
7.58379745032179 7.96605638513426 1.27699273664302
8.51314346474216 7.07153519104842 6.58151811809040
==================================================
Total energy (eV)
--------------------------------------------------
-740.776101787826
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.08711530467631 -1.32154138067551 0.928075498832542
0.836714275512947 0.100259070263621 0.944334721675549
-2.33015539051446 -0.830549471913556 -0.882841461537304
-0.622372819657639 -0.976138519527832 -0.182164310820385
0.175829137615092 -7.312685757399173E-002 -2.83094995422348
-1.33232046526032 -7.100063715422372E-002 0.125639981773411
0.589068144964007 -0.208963642311594 -0.165122726156021
0.312461835676660 -0.331604651541796 1.66633362629228
-0.919528811709844 0.107000747337634 0.579236939767655
-0.419031189073557 0.178838903320434 -1.65425086770394
0.500766058725214 0.216646377164203 -2.30252967779411
1.26511844504454 1.00831420745936 0.285167355964301
-8.055999288133836E-002 1.81443836213681 0.549186128460414
-0.339683377767544 4.862738520461529E-002 1.02742422020083
7.397760887438153E-002 0.672089372224306 -0.887823459530709
-1.23638461776316 1.63955303257611 2.27648365858326
-0.741644955674356 2.47260152166724 0.918092493528137
0.671979388188216 0.647713326506877 -0.905634652807743
-1.06797206338454 1.13950461805801 2.10626583392727
-1.73245749160777 -0.387518599989408 -1.28873530791303
0.359715406637728 -0.584271613549819 0.957810593474835
0.234437066486506 1.41443364449023 -1.36351975430426
-0.354465016745362 -0.400334956152342 -1.35508795504879
1.11835013463389 0.625489658980408 2.59807020493495
-0.251706441524542 6.296877475134793E-002 -3.008062739706104E-002
1.35416553603187 0.868611019315503 2.52532931327515
0.645874136681588 0.610786352849269 -1.24250487783257
-0.985387690465854 -1.61391257880861 0.656128173142887
1.09041443630612 0.946751100827591 0.372338658970161
6.911350215706957E-002 -1.00081594612605 0.709186330532358
0.909907061945903 0.416165849842772 3.02463807945638
0.332686386943545 -0.784280504134439 2.88398108168902
8.857880699657809E-002 -0.553341709946755 0.590061322171829
-0.773604978371846 6.993792627884450E-002 0.480011920944146
-1.00180561316415 -0.290831709797539 -0.437933787167728
0.423632152126144 0.798451789000575 -0.482233715036399
-0.599114868276905 0.723956586196557 -0.477182966005766
-7.212577881275936E-003 0.775111176073346 -0.160592563549645
1.41517715545829 -1.23335661654190 1.01300553401364
-0.257227768546257 0.158784403877616 -2.38177919001735
-0.880250911749761 -0.603811844336328 -0.629449592414725
-5.677319385168873E-002 0.457702940173054 -0.329634643172735
0.176235642312376 -1.91677587013732 1.54878170692450
0.508352570298038 -1.19148357245754 0.845153278644073
0.671136599306351 -0.251891977339773 -0.636758697228978
1.02964951487887 -1.40232278470468 -0.423474361713999
-0.851225392803926 0.417182569803032 -0.806472837730214
1.92626088802036 1.15799399822491 -0.691700419081480
-0.563475575872474 -1.22261520777033 -0.525254840786223
-0.104239498049650 0.939062341655729 0.661916349071033
0.956255408082608 0.545815412657458 -0.417681099324147
-0.659627406667722 -1.25457259720283 0.442697089610316
-0.315009004892806 -0.473062253406765 -8.965298585362558E-002
-0.137208469668495 0.621112868634556 1.14250868398517
1.47298990118726 -1.64316042115128 -0.560952657036774
-0.895832048626632 -0.399782902275775 1.02815017108791
2.005612296211614E-002 -0.235331544253455 0.638571932585336
-0.812139918410920 0.280696847983779 0.923626316453727
-1.41830754443851 0.641484313342094 0.946382647838925
-8.723019346068608E-003 -1.06876510401138 -1.72476429924886
0.179116395021370 -2.99463101443283 0.750126341131932
0.416535815859052 -9.933443096143665E-002 -0.442864783413074
-0.827113787010317 5.113700862342604E-002 0.298454302345999
0.504264447332676 -0.241833226421114 -1.38005010484812
-0.944561725731671 0.317549390566994 -0.929561052682383
0.296289707258289 -8.440235970710204E-002 -0.700466359772270
0.665307297501015 -1.21466388273631 0.438737005070849
7.188749745754476E-002 -0.363099001295804 -1.21633899172858
-0.524205396117619 0.863492051890137 0.830004520507898
1.08257101257392 -5.771650641953527E-003 -0.386770129995771
-0.353553272725104 -0.154317871760157 -0.610363573269486
-0.231906756429835 -0.675815704382374 0.718127744668751
-2.88221193900192 1.31798197107191 -0.708692881598889
-0.371197770557865 1.07063068430092 -0.941902988012746
0.402481620108923 -0.743647025815759 1.22846548684309
-9.223178381175212E-002 1.25225008546446 1.00754843834675
0.400582181180438 0.642463708888573 0.716013703992878
-1.44577260144459 1.82028697900969 6.591954928650130E-002
2.05580539352540 -2.12813068157059 -0.374934696142138
-6.707615679574844E-002 -1.19574605909618 0.950055345319074
1.32497881449211 1.23033501754031 1.79956096101119
4.27634229833201 -0.381798648140443 1.65184902354121
1.75384581647660 -1.84023170957331 -0.260276260641221
-2.00296641688830 -1.90277210550394 -1.50630272496006
-0.468542807454327 3.496902012707792E-003 -2.25551644301767
0.166881957149757 -0.247663891223212 0.260948722690250
0.486869771212404 -0.763357165383081 -0.403594805879472
0.934459430227402 1.32158752624174 -1.26675096701890
0.768414362737122 1.870079409801161E-002 -0.845197432816593
-3.124375160755684E-002 -0.741446038230172 -0.221570059441818
-1.85970217716857 1.01100955399472 1.05205845857662
0.177003613204466 -0.613192643558846 0.645942406057454
0.235462795155568 -0.325297008255722 -2.12426071721621
-1.40537188163657 0.947979246586363 -1.32896336425658
0.203745972197900 0.113195959474765 -0.169359505630140
1.18822018268431 7.003733229609281E-002 -1.83435573774358
-1.18749887922952 -0.625283211761509 -9.002446402803557E-003
-0.291923109774886 2.85835695520508 -0.983081005856153
-0.149538009100436 0.462175225262169 0.551521834645387
0.276126872972967 -0.118309540071807 -2.376705893259009E-002
1.39758695613219 1.45746582779497 -0.142333460827071
-0.507367232639647 -0.277724302946406 -0.263724223774765
-0.609569251499679 0.544838618620856 -0.498219463071258
0.604214376047996 0.119766837733529 -0.638718143625716
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
23.4042969054758 23.4134441734033 -17.5700790786643
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.437056805379333 12.1959496426965 5.09876292428443
**************************************************
Configuration num. 622
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.119870835631669
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93052438255248 0.202866124431230 -1.505395875733536E-002
0.825052638060143 8.96255671725228 1.407678583243615E-002
6.288627303593920E-002 6.815866508402729E-002 10.6410928681322
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.91216873073299 4.05438960246430 10.4757495180707
1.49872895913418 1.79778844866997 1.20614085022258
3.63978347057225 3.89014792279123 2.52942954948688
1.58549697536112 1.82684839187734 3.86223209216382
3.79475665097656 3.91949193655404 5.16826006626092
1.53498965106362 1.86899151954830 6.53037173727094
3.67405494170881 3.79003670162363 7.79468847355241
1.54247448584521 1.96440562450664 9.15884706754121
4.50877979719557 8.67066459193471 10.3691079800762
1.75735114785372 6.19413885225677 1.16175651448861
4.03790781098785 8.22988142306893 2.38336912933627
1.86290679218940 6.20187447595296 3.75605344243104
4.62744155270117 8.83951622182109 5.03104829631557
1.93781801594579 6.18228180755951 6.35447902791805
4.06171924264465 8.24492812457009 7.66162930062817
1.94854544783364 6.31239877658590 9.19957449641765
8.66028674959574 4.52011370220601 10.3546504428686
5.75099228694519 2.05595217810906 1.25185399026670
8.11437506714941 3.95398093270599 2.33111557669217
5.96425911539049 1.91093365925978 3.88117550489127
8.59706992094452 4.23138282755278 4.99920824125040
5.81469254480744 1.93543512012196 6.45943549398340
7.98926622527666 3.93607913196722 7.71918906390653
5.86885877551043 1.82552556949267 9.17803604136595
9.25619108375895 8.93481663214572 10.4987696206171
5.97876616104128 6.05836709202773 0.727386463453331
9.12642809953253 8.87802970828064 2.63064746044064
6.73866816424008 6.81696407608226 3.47623064328549
9.17676210684819 9.00111798261013 5.19934616181268
6.02432762213738 5.95882316857078 6.00791138541499
8.77592037392876 8.77972305088819 7.85930031141285
6.69903894123932 6.69325417334720 8.70594851477951
0.722857113297995 0.971615398586627 5.26525482473128
2.85240681116906 4.75987033009007 1.04662962841889
4.31308633449731 2.84818700520112 1.03411840899643
2.32468568060618 2.61155440861245 10.5409443829095
0.702045658226013 0.951604403735044 2.61146884041519
2.94952430644300 4.70675557017503 3.76117167080632
4.49458109745853 2.91333142811975 3.86103439898388
2.35950242616680 2.59629746133369 2.51876692252709
0.730216269048678 0.997563902721551 10.5414287263581
2.89522007693370 4.71585606978507 6.39846415136685
4.43263468515525 2.92155924795861 6.46582870134466
2.29969973236225 2.61641688588297 5.20189534197606
0.691393297308795 1.26684206966753 7.88499628968139
3.01690556092775 4.92349353565221 9.25796531274421
4.49271929041300 2.93836997554873 9.20878368125724
2.27336000972266 2.87414663192788 7.87962895106088
0.927909671184201 5.26371561049132 5.05782705998063
2.69759362774350 0.354353755089661 1.12373410021520
4.97305219667480 7.65068296559408 0.964306851599242
2.83650953338272 6.92696628250782 10.4889352535463
0.988931866592183 5.47648734109591 2.46519737537727
2.81425181376488 0.514611938538491 3.79527735322833
5.24051597890332 7.96541016437054 3.55306595348395
2.87271332838884 6.97416581085650 2.51028912291875
0.864741218466329 5.55415851691345 10.4374518956797
2.92231044777986 0.544578012103580 6.50743119029609
4.94760463145155 7.62137729564869 6.17542755075835
2.74255117632697 6.80247798077061 4.98049146084586
0.918785147375336 5.57072694962118 7.71162560670784
2.68062633148543 0.302014265030730 9.06110045437372
5.20285806244993 7.72246730142518 8.91238554243059
2.85457461754397 6.96567546451261 7.66480623467310
5.13184748297939 0.950381580685058 5.12162411511909
7.60215685825192 4.83303058249384 0.911905475825533
9.19087736925175 3.35085859284302 1.15978772918610
6.63584277084924 2.61239744726891 10.5766840914374
5.33495028173087 1.07734693335182 2.45131390442247
7.64796174614679 4.98223485593823 3.64304194405927
9.17558335783817 3.29271839390708 3.76410166344004
6.84030724986646 2.85312708159369 2.50679093840929
4.97842331856464 0.865891618207674 10.3614393265310
7.55794291249572 4.96444013902601 6.28495526817123
9.11197820443277 3.35533330967131 6.47282728792587
6.65969837387467 2.68603290543868 5.18373881274850
5.36466963175684 1.06486416228713 7.78588648745395
7.64991627634845 5.05393944623055 8.92559792777549
9.00454575973309 3.36202952924471 9.16491458138221
6.67187859793046 2.98564926726478 7.74001102265852
5.08665568536731 5.09625686642107 5.16035474526869
7.70607946254347 8.74944411989150 0.535620876837664
0.884679504356726 7.79856437572957 1.26661830861404
6.98113883780755 6.94843562631633 10.2576919314901
5.88476914597923 5.94130267161967 2.37296503046261
7.44830368762459 0.625099168476527 3.97951735115104
0.986112355704954 7.83107350743806 3.80570644820519
7.73229334735129 7.68928311242092 2.55339376235813
5.27308988212251 5.01207083621781 10.5436962398934
7.44408288566313 0.718598186983674 6.43286802911294
9.24512483172356 7.37391115304763 5.98872185336167
6.97856119037068 6.97372859540606 5.07245495672768
5.83491721661197 5.91474352776599 7.59609587466775
7.55190674040082 0.804770466439563 9.15534364818245
0.759450583992543 7.65599453686828 9.29465632089258
7.64361198110603 7.67362671705096 7.86633036810725
6.92643120770469 8.77945965635217 10.5915801154270
1.08903266602366 4.55138388210290 7.75061601844345
7.52348948330964 0.924537931415761 1.77626512102841
1.14826238352796 8.46198189044226 7.30355662740884
4.87016284879339 4.63072755026874 2.26666613678244
4.60543386831879 4.85655557091714 7.82963477802139
7.45129954003651 8.19800160338282 1.49486101367459
8.38576234328596 6.95230082211362 6.19328368919481
==================================================
Total energy (eV)
--------------------------------------------------
-741.165439039996
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.931048186862769 0.198467905020983 -3.738446571279156E-002
-0.504855226244479 -0.448490042393145 0.622907777210240
1.28556441157201 -0.926425437891074 -2.62247377702279
-1.05772952825782 -0.600714785635623 -0.734390540173383
0.727515197278632 0.820682292228249 -1.74687862595642
-1.12429204719664 -0.668958675868893 1.16783729578510
2.18408122349492 2.05163540093814 1.35315490431776
-1.60598329686286 -1.71324607300919 1.04795377805716
-0.552238996780480 1.83592861056264 -2.04072426127688
2.30576824816421 -3.327220890377847E-004 -0.610532606303668
-0.635414969379881 2.716358135879210E-002 9.174935729713951E-002
-0.902102166008180 -1.47018164716689 -0.255036944796603
1.11097122252049 4.767870613738296E-002 0.312038649833397
-0.538402231716723 -1.31169285098495 -2.25363165792626
0.854105541182672 -0.175194350393101 0.345862580614470
0.418787446333493 5.609481385083257E-002 0.135612292007640
0.555138812204634 -0.766216026013960 -1.02494904203878
0.131973856700401 0.981163519679848 -0.717164553213433
0.175860323479089 0.319657079351549 1.27624135691374
-9.293587093644401E-002 -0.265627537140089 -1.59961320341858
-0.376111290874623 3.38361291687991 0.925392096939030
2.37173338934975 -0.172885550360992 0.342214995217215
-0.752429163317551 -0.278307421784138 -0.940810442964449
0.629893434449435 1.14038641170546 0.524471790881211
1.70792782803221 0.509636299202080 -1.07702828349142
0.624972918450024 -9.820632967775007E-002 1.18713481864929
-0.852374897411335 1.33437780003833 -1.12961837323624
-0.762266579975856 -1.11580016762084 -1.03946486154378
0.939186542528998 -0.900567678797020 1.19937173494504
1.65075033311583 1.46618088469309 1.47005578266867
1.56463042621233 1.70024526789863 4.575037679310490E-002
-0.510622714984431 -0.572480039059396 -0.749380380689617
3.729870704413383E-002 -0.644402443170113 -0.399473218575564
0.582349000738326 -1.02862597864007 1.63768579605905
-2.130260952557852E-003 0.644870175668007 1.29580933071231
3.052989865504023E-002 0.328625810263282 -2.29743824245045
1.01941087050036 1.01865778819257 -0.728874240245305
-0.189409602711521 0.181250099534472 2.00117089365254
-0.662600582956083 1.12731006689290 0.338973782546335
-0.137804731889691 -0.121810000667898 -0.202067106396475
-1.48810061770733 -0.236013433080368 5.208077499506832E-002
-0.200047299195991 -0.201485472861640 0.464833403705273
-0.974147463703670 0.629689201304076 -0.342272217427237
0.651068845560571 0.395953602530677 -0.297484734791436
1.58071286675367 0.437984069563742 -0.204263966993374
-0.933566647713404 -1.69168434005626 -1.52964064168035
-1.05364088263408 1.34677175987660 -0.802904075571779
0.400784770467750 -0.869579885987707 -0.286971766026274
-0.345267260594630 -0.885832478133628 -0.654545097814323
0.296966875536561 -6.073953722020294E-002 0.581563690622920
0.879916875911779 -2.02985831063753 0.778054556139062
-0.663437460895658 1.24980460199371 0.134855986326318
-0.249574333372876 1.31919267990275 -2.117470336351669E-002
-0.586751906293556 -0.966469480343121 0.141892843655520
0.112505032685602 -1.08128101883405 1.07822413151782
1.13435747552041 0.675859101093506 -0.931142937270770
-0.310492223565576 -0.431405982345918 -6.516244442992963E-002
-1.01072916079403 -2.447003926455072E-002 -0.105468052220389
-0.671973338869368 0.501182035524634 0.740032748448350
0.374210290499863 1.13402204957675 3.41875169713555
1.75871436741299 -1.32020024867310 1.27746358591973
0.359054571869104 0.115047600812335 -9.666658205355232E-002
-1.77986106465844 0.826273489922257 0.138663694102027
-0.501079836446804 1.00635839631664 0.552401588149569
-0.395368152704790 -1.27756337236241 0.327261287734021
-2.43274590181596 1.65742282675743 1.86505599729346
0.264582383588124 -0.592224203173114 -0.450846128374202
0.212800458916245 -0.952399905160628 -1.19497737747915
0.310971218963397 -0.627407637633001 1.18571848690011
0.663247624741739 0.199475974309154 0.392882371381541
-0.165892753683784 -1.21178970668487 -0.344731220991055
-0.938517181150489 -0.205739071956249 -0.323223707721872
-0.171567059171884 -1.23587465194463 -0.185428362657980
0.389412624740485 -0.674563968419250 -0.393981883860401
3.674760769431340E-002 0.357012377984318 -0.247995420306234
0.347357430839420 0.800198986429419 -0.275697079500281
-0.686409192449681 -0.953355382318761 0.215028283783135
0.148500300413799 1.66857565484759 0.910728190868877
1.36636129278230 1.700160290200620E-003 -0.100325754039255
-0.255532948470940 -1.44674138522635 0.611412090492155
-1.81714768202720 -1.78248376147421 -1.39167837733042
-2.41897561211421 -0.305195725244362 -1.25175550764204
-5.635380610755772E-002 -4.755636116992074E-002 -1.03322034916605
-0.630714197029264 -1.45808647759451 1.94408032070006
1.14379958324646 1.37627170457861 -0.919441935737113
-1.42740880518626 1.26204742963364 -0.487604373211839
-0.167895683191378 -0.794797953554093 1.49562316603483
0.249261827433752 -0.224618408007164 0.325072738016769
-0.328552278047597 0.823934517839665 -0.353618504806762
-0.638600112944057 -0.425115861445656 0.803816118388262
1.22973838650706 2.12252167684263 -0.387445302244275
-0.471612151676151 -4.893775018183374E-002 -0.487268321961674
0.595287600440483 0.410297066859053 -0.117510095842380
-1.00990690624902 0.455524432496689 -0.333868198893763
0.478920620740215 -5.891270159060939E-002 0.102054039701050
-1.30391685451530 -1.60669964643515 -0.339300670147316
0.947658520268590 0.492778746465768 0.399434563255400
0.298907769864848 1.63671085680633 -0.136829864750250
1.67762472538384 -0.337315788191029 0.818267310165781
0.330052984443903 -0.409396203365186 -7.021152230994124E-002
-1.23089167433078 -0.976846962038803 0.643838493214675
-8.660863596685010E-002 -0.931366140056994 -1.541726962990202E-002
0.434413012540624 -0.206211328194951 -5.254381279553814E-002
2.213050836309613E-002 -0.224808357370932 -0.275540982264307
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
14.9337878912410 1.90366689978708 36.1313613310217
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.54276590026958 14.2494318199525 13.5327987382767
**************************************************
Configuration num. 623
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.119870835631669
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.92628897654997 0.205674270460360 -1.139596366012128E-002
0.826589666015848 8.97804132287333 3.507501655332800E-002
6.282860722279278E-002 6.809616456276420E-002 10.6313351381319
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.89414637715412 4.09287002885743 10.4196957331966
1.54649723650723 1.89112035936185 1.22581309870483
3.61179364338326 3.88039030508767 2.40090588600132
1.57731538564997 1.73634396575491 3.88815793769120
3.81760012489419 3.92600344037593 5.08579519088475
1.56210909394052 1.88155465547802 6.56750441823243
3.71958558962806 3.85505952167864 7.76241930625144
1.46588702928305 1.93202711276930 9.16334945770142
4.58420462451626 8.77234665261794 10.3185722990838
1.83853466657855 6.25064515208467 1.17536099002662
3.96003813686976 8.26520696935544 2.34906988291547
1.89482222710751 6.18844492619827 3.80471023482953
4.65777791347385 8.84690738682836 5.07978788581341
2.01213350177793 6.07956963723975 6.33524777968270
4.11082983325428 8.24256957568622 7.66780886648231
1.93519879882285 6.34611385503563 9.23414784299588
8.73666789911941 4.48215463550145 10.3916730867113
5.76201872164842 2.08101575871946 1.23059402252221
8.10361263702697 3.98517805916042 2.32399444367110
5.91346179351460 1.90696738118944 3.83418566217236
8.66196323702902 4.27941120002404 4.98599430262009
5.89025144712150 1.96152782585084 6.51217510775357
8.00970369031697 3.96086155753954 7.68221421783926
5.82703239751971 1.86951832484221 9.17835553220288
9.25697219198568 8.99328474569624 10.4556478742151
5.95030810069728 6.05803998964642 0.767649776474930
9.17227200484522 8.98112207220997 2.60439875965634
6.71645460714679 6.85296892146218 3.44717035379922
9.23062314983446 8.96939197737404 5.19101839967757
6.06145870576598 5.99021415553039 6.03837128019622
8.77650595171159 8.85026384464988 7.80368158331359
6.75712613992813 6.70361689168042 8.73792463445298
0.756027443245068 0.966922438188036 5.20603465885252
2.79634955418139 4.68841852375563 1.14841311210013
4.32307562828965 2.96630475492106 1.09873528913312
2.29981368431614 2.60751257395014 10.4546692430211
0.859733375193499 0.981767823094753 2.50873992359841
2.86326880389473 4.77016794323070 3.83842544448613
4.44525092308045 2.99517494180748 3.77652424503025
2.35449198618121 2.58397422628683 2.54471217838854
0.661039014808893 0.989208699284529 10.4971342891587
2.98869356339954 4.73552361517293 6.39354359155637
4.40143985416129 2.95825977287016 6.45753266972041
2.33954539132242 2.66819296678443 5.20765727205645
0.814797365628797 1.20519207721529 7.86193492159346
3.03790341488060 4.81525235711365 9.12060628573246
4.49914670149668 3.03013474337216 9.18941944899327
2.28103043215682 2.84743416936754 7.82682625996069
0.918886447257927 5.25868048234284 5.01148201097821
2.69984512682591 0.346802544948024 1.07467515455026
4.90935682046817 7.50111358523521 1.01090478769796
2.76864125867523 6.95556907843576 10.4998956377942
0.990424729047664 5.56313359353499 2.47489745338605
2.78934740493746 0.481112793450891 3.80475106804771
5.19430962644070 8.00592268302993 3.64091463761854
2.88762154146728 7.02859583136957 2.37142779413230
0.881130678235889 5.55709496948415 10.4954319435827
2.83075076113693 0.516152417751471 6.51837481643487
4.89465488713487 7.69031901828389 6.25989042520871
2.70802197610945 6.92617962333772 5.20448561686939
1.09822612839063 5.62111640287347 7.79411080233862
2.71749563235187 0.206884419602639 9.01533662477677
5.22897700931801 7.79322468843343 8.91275505662197
2.87735941734122 6.99479820740366 7.66289437778183
5.08800239335064 0.930036450358108 5.09323252654492
7.52154349372437 4.89116400515634 0.969770721828795
9.13126221050489 3.33239984963479 1.14113108659826
6.63048828173327 2.52438399682956 10.4679396592725
5.22260024450204 1.13785176267472 2.54711024865502
7.80212064147900 4.99493746552770 3.62593184195903
9.06299193672206 3.15394369925960 3.74625236210732
6.72270292132356 2.87003226190835 2.43382728905983
4.95428850153233 0.796088491421169 10.3041862083455
7.59033414201417 4.89216846294731 6.25746828103281
9.09036824640603 3.34824627130610 6.44959003386061
6.64109805082406 2.67667279160015 5.07854126871448
5.35558759142115 1.00654576859886 7.83740806167175
7.74902648278619 5.12794778890946 8.97263728872192
9.12579818848035 3.37619602673492 9.23605478582252
6.74930343149055 2.89338811866128 7.73122989359893
5.11941986142830 5.07060450475802 5.08164567056893
7.63534157007918 8.85910868578727 0.523273671108041
0.877798250294262 7.84394819374514 1.22548417993624
6.99202053454243 6.88706742513605 10.3664058143553
5.93905584400037 5.99024812084857 2.33060115767067
7.44388182975744 0.697845774822310 3.92437621527443
1.00743103970676 7.88303787935267 3.83659330790752
7.79576408431062 7.63210266847551 2.57731460487156
5.20421983868289 5.10441304459941 10.4778326867676
7.48433076122298 0.776658095322473 6.42271391245916
9.30613005534523 7.46386120152866 5.92881924349903
6.98225204285949 6.94751395829385 5.07282043535284
5.91866025407379 6.01927635748604 7.57189854700711
7.47120545427521 0.818879900492077 9.01855542150884
0.808132879629906 7.65166585576670 9.38474630458437
7.64164368177424 7.61161812417002 7.85531650966008
7.14775856507458 8.68285003107995 10.5053923312832
1.40728686662526 4.62041700378872 7.77259383867180
8.00173521085248 1.11513319261923 1.67162847823619
1.15173925099610 8.37196392485119 7.31454297371156
4.80163005528939 4.74162210747912 2.40412274490061
4.86804403179196 4.76064316673493 7.80498802558146
7.52373421144197 8.10156916406029 1.47017156081034
8.39621994788481 6.97420170702012 5.77277758902703
==================================================
Total energy (eV)
--------------------------------------------------
-740.871318337176
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.522931624739693 0.191813300856837 0.330639823904777
-0.697760398764666 -1.83519691130490 -0.730367241954616
1.08289412601889 0.817018486946781 2.88025856425117
2.403907928393220E-003 1.35828984569248 -0.517973310372528
0.478935850312525 0.277255138003550 -0.833962590293428
0.521706642329829 -0.585993839960084 -1.28656279681783
1.99113551592999 1.04695811330640 1.01024184931208
1.422542513179448E-002 -1.11951174706570 0.404069819182846
-2.30794392954672 -2.91291480329445 -3.262787407152257E-002
-0.231218964056210 -0.143029016388674 0.179432313807405
2.00883177645926 0.302145742143448 0.991926902229736
-0.329187573061751 0.383695285652286 -0.374359328138338
-0.924289947628593 0.734955322923504 -6.939838160508593E-002
-1.10036507683212 1.10296650028619 1.53228793863966
-1.02300079999810 0.188070668612222 0.885305256809158
0.741071112675276 0.290580406482468 -1.26689460741940
-1.64096469827255 1.59254173935507 0.945821052009285
-0.778882720010348 -0.460609922583364 0.826552054799841
-0.808163423821905 -0.553083973560269 1.74443153424832
-0.307531122820498 0.330854445064657 0.271952049425491
-1.05449628095607 0.258683565602358 -0.608366548238203
0.215589633200438 -0.744556599005685 -1.72491579959813
-0.434570827974669 0.229593821596967 0.187665433449098
-0.158524141925346 -0.853377974283692 -0.986916911529734
0.720149504653966 -0.340080450256604 6.488116624009842E-002
-0.132569158642666 -0.268810746741122 -0.698820548736054
0.359851847102239 -0.595163926617876 -0.453712060594035
-1.36180462953298 -0.705463321955516 3.918200619111045E-002
0.108260284176526 1.95419183904189 -0.503717235265819
-0.804400105158936 -1.26118776576884 -2.00398663296651
-0.155387162809179 -1.41087315862329 0.375728726677648
-1.25056031921897 -0.387371784096223 2.11745160756813
-0.531090490796806 -0.686237250391536 0.948222759251972
0.304074243934967 0.207558096269622 -1.94218362489569
0.892792936200720 -0.981049565044683 -1.08111422361073
0.813580184534209 0.281134168635194 -9.003076463892541E-002
-0.917575611589158 -1.00547762839933 0.843562815570796
1.75009138748259 -0.989236397910645 -0.673715048071860
-8.861818017454419E-002 0.135712458715771 1.11305801853598
0.726357057841335 1.34061208218104 -0.618000517337717
0.401207349083364 1.42042605210248 -6.176179208209235E-002
-0.580432773116129 -0.244257170878448 0.563269459367810
1.39688514226026 -1.10167671567608 -0.714611690661369
-0.879626351436545 -0.871998119685659 -0.845194718068460
-1.53563931555164 -0.339836985717641 0.166317369281171
-1.68039780454185 0.857014195616329 0.799030016759361
2.811925180530685E-002 -0.784351617939155 -0.212424553732071
1.18985892311210 0.426405818616607 0.675081085947391
0.377120099329715 0.191431040621297 1.34371200365311
0.812555880421550 0.583916228478883 -0.165066078627447
-0.121173085855503 2.12332814871862 -1.58794824662033
1.18668337579292 -0.251612155797573 7.054174652882808E-002
0.415007473061421 1.26480069008087 -3.107169404664993E-002
-0.491492457134229 -0.919107921360640 9.391044927631223E-002
0.713153192894627 -2.65898136092638 -0.843535946133438
-0.213267588891104 -0.668382770900592 2.35199834651083
0.127507025790358 -0.978091679260790 -0.512779777721007
1.935891665504247E-002 0.478821780000106 -0.755090702685834
1.50240259081754 -1.11840601954349 -0.815574573266361
0.461679771258995 0.230571570726198 -3.42765599839273
-0.139981218601589 -2.90524269598356 -0.528154472080716
-0.913780699207878 1.70933937199727 0.875402309681066
0.159266894379276 -1.09760416320417 0.532702102107505
-0.137767228521131 0.667698434231286 1.48313330633129
0.965626034530376 0.228026682155152 1.14239951994868
0.666777221585360 -0.840699847970007 -0.344576046162366
0.667308479359669 -5.798067307765317E-002 -0.284809682692272
0.131770319937744 0.639069230854995 1.39027579801306
0.886138391272562 -0.968404969573244 -3.15380066185607
-1.13033177623520 0.933344416833290 0.614389389273681
0.570608703379246 0.108774147358836 0.449867278292151
0.988249060181677 0.695845718717196 -0.227877726474278
1.75274588976826 3.14675822468149 0.539883827553894
-0.815831604013437 0.954696267743737 -0.139699607271329
1.16261656515234 -0.332164120623646 0.309353117194149
-0.200737053156106 0.873654462903321 1.92815362586140
-0.537345036371363 0.988434597959379 -1.77784388352452
2.749220430389173E-002 -0.815747231186631 -0.969725356334740
-0.442682308521297 -0.126912768292744 -2.04525357287320
-2.238048609507017E-002 0.430504632704514 0.925539656715592
0.533740591554076 0.968793247690088 0.854801049266285
4.27455529406274 1.09730511176167 4.88030786242334
-0.435453759860107 0.159595815875257 0.109680710523525
7.146088730053655E-002 0.414909809865717 -1.22369505425320
0.942885237241749 0.430632299655730 2.83898553142554
0.152946487030381 -0.418003900965154 -0.260294165250365
0.118562763338410 -0.233093996316074 -0.608467885070002
0.553910053423432 1.81212986352031 -1.35355787352214
-0.421011412735513 0.153058185716486 1.421471837622476E-002
-0.702714083874773 -0.687181156861082 -0.512867822259542
-2.12574386302878 -0.934412585282560 0.702415371496215
0.171737355705302 0.481762195002950 -0.852068882158160
-0.141460191301511 -0.776479065863786 1.26165085083299
0.592575870166091 -0.169308909966295 1.84342047986835
-0.970840160349198 0.643077316928889 -1.51224936658369
2.46515462484696 2.06606667538881 -1.16703217324420
-4.07591100935035 -1.72830213880137 -3.94076997320508
-0.775395548134257 1.30247002088386 0.524644039014214
-1.27183835663758 -0.441872921142334 -0.244834380906199
0.249221820916970 -2.662047081132519E-002 0.309356099719641
-1.46599363234698 -0.814235896682009 9.026448956749786E-002
-1.23048619813450 -1.10898854188881 -3.993031968718921E-002
0.199881663970944 5.034523991974025E-002 0.312446244002183
1.35551313503846 0.712355807240927 -3.570374315446624E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
54.3157604801659 26.5738204632244 46.8458572609999
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.0300550170835 3.57293167825945 18.4158878653086
**************************************************
Configuration num. 624
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.119870835631669
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93455657973023 0.221974026917154 -8.210505480859401E-003
0.827965792311559 8.99168261601995 5.772168751480351E-002
6.285314886132411E-002 6.812276377496827E-002 10.6354878703918
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.81650906248860 4.07382743948723 10.4650316061690
1.57179139544339 1.82749131775034 1.21104907608146
3.63649467602891 3.94629260235416 2.51911288739413
1.56414847328981 1.83309211137542 3.85963334200277
3.85364606373927 3.99994411977711 5.15673725275366
1.60837154676742 1.84827387797080 6.57708438022668
3.83683509941712 3.91072021971710 7.78671910004496
1.47037277878522 1.84259106206130 9.12088221404178
4.50986004206263 8.72332659385127 10.3035836822791
1.88009760350342 6.27732303091212 1.14699365505264
4.01602273924007 8.30919234001727 2.42009327087048
1.90799831854411 6.29024805808364 3.80783949469848
4.63597235539709 8.82352632717798 5.17785764492267
1.97353760619023 6.13501205579657 6.39893529539390
4.08305347409557 8.28030556398985 7.75587299798827
2.00193296826056 6.40050710447973 9.18885738103450
8.72166705072110 4.51085695313864 10.4357051307842
5.81131517005133 2.07550189122817 1.19738784461607
8.05572123875490 3.98779083784721 2.37922042253139
5.88406011464177 1.88494910367659 3.86523484575223
8.61316720456955 4.38965094278368 4.95041183197823
5.93351704972276 1.96647524740860 6.45345568349188
8.06727827008341 4.03455335516194 7.63732002584219
5.79984892810724 1.90130801632144 9.15441953608303
9.23358053706211 9.03919796005367 10.4556834846878
5.92078781117637 6.06660929042786 0.850537574182207
9.22931245699772 9.00576910391392 2.58442471232449
6.74862878196060 6.89878830850351 3.46351046901025
9.27914247070394 9.09047059571277 5.14971444470629
6.07377322914732 6.02825599645347 6.02892936878811
8.73100424636981 8.90889444839099 7.82411631915052
6.70975727463183 6.72602290135013 8.80813290966628
0.758085296453936 0.923420642524074 5.21322084433637
2.78601723073291 4.66339026959591 1.06668800754912
4.38489880307896 2.91304486304814 1.09339461265298
2.32940374328006 2.62314669711800 10.4350919394514
0.889005782603987 0.922383571233058 2.51657418839330
2.90299083582055 4.74336741057441 3.81185048390932
4.49308658234431 3.01152275085964 3.83792874176163
2.33161183974151 2.67664762602416 2.53232332365676
0.654077651945043 1.10198213000217 10.4470341756422
3.02836502347107 4.79425434934850 6.38160402494019
4.51509753906567 2.93385526823686 6.33035447255839
2.30885797781396 2.63685033119690 5.17042879411188
0.739357740264741 1.11979593183416 7.81634836455475
2.94876015739814 4.87157251772929 9.06088790433898
4.51603212862415 3.03268637829816 9.13016920257140
2.36210954577477 2.77798972340958 7.84091412124858
0.955559945963858 5.29615726542622 5.07812675139220
2.70509654591024 0.408424315034627 1.10134591509242
4.89288966378730 7.58742980552969 0.936151170276535
2.88183877893446 6.98251490729166 10.4774860731679
0.992502471064481 5.74966948118313 2.51431827508652
2.80904376373026 0.414574254953141 3.86364900515044
5.23554267594492 7.83535981473672 3.64465708580164
2.95862038990354 7.02471998999545 2.51051503506778
0.954163772308626 5.50159610749637 10.4283608287410
2.83344207895682 0.473859516471000 6.47688911229370
5.04982968163793 7.61801430512076 6.26293754041229
2.71582452755524 6.96088945092150 5.09451835589210
1.03661154996562 5.52502252971226 7.80186764474059
2.66603011936448 0.331686349512684 8.98329079625671
5.22053868954197 7.75938721963515 8.95501757191725
2.88872323535809 7.07179734140959 7.80229454856009
5.11103626039204 0.948860009987592 5.10623453135497
7.50943791818175 4.87836800565566 0.945662111576352
9.11205869310415 3.35286244223370 1.08180447663432
6.64347641250719 2.54029068667835 10.5174273457584
5.23778950169436 1.07522632450880 2.36692361209493
7.81751211297021 5.13813814976110 3.67794446664856
9.04001619409628 3.13660296606616 3.78474134817849
6.82942263125129 2.88692190677458 2.49517167749491
4.97268466162816 0.886307251871805 10.3289942798447
7.58846688061123 4.92783204617928 6.22079936406669
0.329071581660167 3.18118656918576 6.44828957653118
6.64346844901706 2.77391653230909 5.13776610401573
5.32452254388275 1.06356685875563 7.69351358956625
7.82770133519231 5.11042316329670 8.98511246671260
9.13862738480455 3.40133852720346 9.09412419003200
6.71497969695492 2.97480601701640 7.86377424977692
5.14528447714364 5.07985349850671 5.05747599701820
7.68613997759427 8.85250026968325 0.582583862501617
0.883960651997238 7.90263933851492 1.24068422455932
7.01642801735290 6.89362843255102 10.3902251041986
5.92127177502205 6.00319068412526 2.43255877430146
7.42953039062000 0.702960293829549 3.90650844012438
0.997774230907138 7.93732107953230 3.80978772916135
7.85410259539415 7.71674954347855 2.59221948492031
5.03416728609911 5.21087241829747 10.5559901777452
7.38899390182195 0.784596633706628 6.39683389957899
9.33312554274695 7.58941764734211 5.99476185879535
7.02236100984902 6.93422940790030 5.02981498464020
5.99993276134018 5.99201339017562 7.64523119547446
7.49201483830194 0.849605886699035 9.12742303187160
0.794442934609231 7.62135350822982 9.44591496942738
7.64848868406945 7.66209023513319 7.84098157099670
7.27505348673530 8.16008906913746 0.112106861907244
1.40787234377515 4.62567001731760 7.95746921870197
7.90280268914116 1.07225221762459 1.72011319897085
1.05494399997934 8.19601125399498 7.57276676028805
4.70666374173368 4.93977385551843 2.45503751747424
4.91383359891458 4.86437717060834 7.81121709889965
7.49406978427784 7.96808132064628 1.56862580461344
8.54090414743751 7.23983147538944 6.51069526899626
==================================================
Total energy (eV)
--------------------------------------------------
-741.225535025140
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.352709185722706 -1.08159578154645 -0.575644104120966
-0.293293486588760 9.205958874771455E-002 -1.52917809214298
1.02487430563842 -0.802442847654389 -0.966688332827278
0.110870542364774 -0.292615184158355 6.815842193555638E-002
0.818994615178078 -0.893527936990653 -2.70603918850353
-0.875454123869128 0.837509926903496 -1.25478690436777
-0.182955649757404 -0.551889087869629 -7.224908002636338E-002
-0.152008384029415 1.77543495991025 0.409406922003287
1.45058443756906 1.68057732058396 1.45613711397999
-0.354834847585551 -0.291705651711059 0.590337795396948
1.52696291927173 0.168183186319692 0.762754442862838
-0.303043566966896 -0.857077771147587 -0.585368401732692
0.983240083668723 0.625883286910265 -1.96173573914504
-0.521968162586919 0.467583269283306 -2.24282517512567
0.813473985781141 0.438589482884240 -1.23118240087758
-1.17763583279002 -0.654756535100263 0.944377953342170
0.354777300114236 -0.413111354895286 -2.72837063163594
-1.45108778043359 -0.945861638613112 1.25543903672245
0.839254834559473 -0.115392833477565 0.165076775008332
0.450046007654297 0.507311246523190 -1.14931778317145
1.68291909716808 -0.865949304162925 1.26493652939509
0.995351204810806 0.286276165582197 -0.430612924809703
-0.153418215662350 -2.14673625803717 1.81081567388995
1.04254338936484 -1.22251624881649 -0.325183233964929
1.46312798444175 0.144494426818801 0.345555004578232
-0.414539568193306 -0.656259876231440 -1.93353507950904
-0.848772503861627 -0.114213891231081 -0.346126563321566
-0.510422563364096 9.837097712048656E-002 0.388652364823670
-2.07983931599165 -0.503055099875035 0.267326030491273
-0.532378924404633 -0.394703752372154 -0.666869636878543
-0.687374286543945 1.31349955956783 1.77219711327736
1.91921607213650 0.383351873361302 6.449440924851980E-002
0.718663187414345 0.735039585082706 0.549714716004535
-0.169247105449520 0.800500164092585 1.20781251353064
-0.856922192111039 2.11983953484421 4.821192811684314E-002
0.523490514693492 -8.022109824924803E-002 -0.233246194652204
-0.433688703806197 0.774523069368308 0.690041447141793
-9.197236870834029E-002 0.529043059506424 1.16618838724073
-0.382981866150244 0.120859402709235 -0.687193010860346
6.747783402437849E-002 -0.431090085805006 -0.355893345866446
-0.596909257899018 -1.40052360980437 1.08613759939409
-0.740553120451742 5.769894194710680E-002 1.72617092177695
-1.56805609931343 1.60041346881271 2.13530465989689
0.359309164963618 -0.411667689875813 7.522757343895588E-002
0.290059280412724 0.719743200094879 -0.474435168462542
0.707220696437000 -0.726950432528168 1.10853529779791
-0.891767507905236 0.982841416288844 0.971119963708496
1.14363578853138 -0.350921093030149 -0.330411446964631
0.133670972435505 0.494722880873001 0.175475659868422
0.775943375309210 -0.624101270219685 -0.200559914357836
0.780893357647190 0.269325572257118 0.890981522785020
2.732664120291434E-002 0.197893670952694 0.255224027947191
0.449172807815771 -0.481149349642389 -1.24225214779001
-0.263679156253316 -0.258815209314119 -0.996868201421810
-0.570084279409798 1.10625079865641 0.262005985221543
-6.924180969668400E-002 2.498429557046059E-002 -0.382401431692488
4.352299439845388E-002 0.231242868068327 1.05554022355025
0.751741789304596 -1.02191386383730 0.188916229017616
-1.31704838156398 0.616561973278481 1.13898327348223
0.271806597154258 -0.400946192101382 2.12041460911690
0.822439029099404 1.53911242080681 -0.921978778584845
0.916773078066107 -0.564307155911834 1.11325823543623
-1.36743904317389 0.681873484890003 0.300802389093903
-0.826975341442308 -0.239766909560036 -1.03734487818729
-0.247092855360579 -1.43063194644664 0.117014744431019
-0.771003144284756 0.350153742000469 1.34062963677843
0.572627878897788 -0.145117152534048 1.71110560910672
0.988191696090091 1.14169213405711 -1.18511484923707
1.62912781443618 5.822021716409741E-002 1.90781967229494
-0.475935123842322 -1.18266377466417 -1.94356241971136
-0.173335110930958 1.79833829003015 -8.045587842977800E-002
-1.83184711836172 -0.751064840087037 -0.597748436018940
-1.50398279656433 -0.580573743240107 -0.897748745132743
-0.360461496566559 0.199472204903833 0.814963045135795
-2.01373658509563 0.945552886751626 0.228358197615704
9.352298648062908E-002 -0.664266162502933 -0.534005417678865
-0.329345793680994 -5.766481982204558E-002 1.84675205221035
-1.60740400289918 1.50942756929242 -0.465443489941457
0.384656711542826 2.471161764050746E-002 0.261535927962976
0.820479168566622 1.322796827174400E-002 -1.42227513839643
0.953976665868040 1.72423007044171 1.46632129550276
0.892204739853980 1.56306032408965 1.51443588821685
1.37576350200824 -0.587308515412640 -0.810530562511701
-0.881686657937911 -0.383308393084577 0.412778405468081
1.32512874781264 3.423201648861907E-002 -0.477815461886795
-0.163569171671441 0.364926434320526 -4.802957312166330E-002
0.495505643054270 -0.854599253342453 1.14940947071562
-1.26795618476472 -0.316084872559485 -0.737177149995086
1.25687150691302 0.385826345426487 -7.258933213461317E-002
1.11225169874201 -0.904302264680787 -0.122506185789310
0.285215613809731 -0.932934970555916 -0.705551682471526
0.138746798847070 0.658069110316693 1.01031849891105
-0.552037158222459 -1.22451768311510 -2.15154621481392
0.143749538510700 -0.937496338880682 -1.60128224378161
-0.391035290155538 0.519830102103269 -0.210174898543189
5.062915043852326E-002 -0.153537427126183 0.486045333091725
-2.07124753576510 -1.71359605593103 -2.33700790784507
-5.191444807412333E-002 -0.661597430220687 0.101639597591832
-0.720457607022967 0.550493326317242 -0.644430046918594
0.610014835485652 0.349033452747384 -0.255323177706805
-1.13160982732507 -1.46089181838682 -0.187923473145098
-1.12681641243577 -1.19746029810528 -0.145501247530528
1.25105355587256 0.958013359357915 1.35745207118449
8.513393171772675E-002 0.356509602817217 -0.382784694272576
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
11.6406678777141 -27.4754863787653 36.9916297057184
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.726913654438332 -8.85060568026091 15.4966607605792
**************************************************
Configuration num. 625
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.120080570059790
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93583872065967 0.236352785196968 -9.235140372166481E-003
0.828990425744958 9.00188810871159 7.374503270054221E-002
6.295474261972628E-002 6.823287516524990E-002 10.6526787224774
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.80355546090540 3.98184866991187 10.4675612254262
1.56631759685167 1.79868001563801 1.15124683570441
3.66996009809231 3.87303627303921 2.51311590908337
1.52232010373574 1.83706561210861 3.83066809665076
3.97483851546716 4.06832978988360 5.12630148712126
1.59661770700810 1.84539314461601 6.44774987628108
3.79569338473816 3.88290763681074 7.76765636738531
1.59082339873001 1.88318831043110 9.09557977491518
4.49968098237008 8.77000135375229 10.3588587704561
1.93316852678483 6.26106903805686 1.19026770161353
4.10066324035087 8.34051504698485 2.51042326085356
1.91909668683286 6.35771300275174 3.75066476606163
4.66044875512965 8.81237046681939 5.09153916804486
1.90535576832809 6.25007366940329 6.33639198155381
4.12706469808634 8.33104377579472 7.78242068369285
2.03158171657022 6.36867705744131 9.22372624591310
8.73294673146547 4.55190080924985 10.4134709995199
5.73237752447603 2.05669118055261 1.17405074479191
8.05666082434105 4.00160467830100 2.42189305779592
5.97767049365820 1.97668224982607 3.84228979745915
8.68542153769089 4.45659990506312 4.99210383552643
5.96161040822583 1.90432121544839 6.41968698052648
8.08343012930665 3.91392225285379 7.71512229216067
5.84032506270914 1.89427055131383 9.13893996578050
9.27891789458624 9.06074294366991 10.5547350727513
5.85866685701218 6.07072129398424 0.846431125401671
9.19665523578828 9.01605606396212 2.55460002090257
6.76766911556320 6.94624881544999 3.48778391679575
9.14905679508466 9.16297914103208 5.22477612458861
6.04474542539333 6.12236440252813 6.03851620907015
8.72227397079657 8.98027992542829 7.99188508509062
6.79424501656084 6.72597186520358 8.76221818883415
0.768098028449719 0.952519101029969 5.21947927161597
2.82988241042546 4.75263853586100 1.18043526618213
4.40029040145466 3.04173244573745 1.10303643955264
2.43373811942458 2.63498723187422 10.4661477280173
0.820268410130600 0.880341907674034 2.64871259956203
2.97125627726195 4.80762372178570 3.92893871288489
4.49106463754605 2.97640613035303 3.87014297462020
2.33253526304727 2.68455931953662 2.47355069480598
0.624853573532737 1.14073697866712 10.4846753737596
2.92786411559428 4.79273685139996 6.53982112382007
4.36366926618155 2.99113492663097 6.40456635483105
2.42433686643869 2.49165401423065 5.12087833192549
0.756958694742200 1.25854149378163 7.78692084800553
2.96443118060795 4.82505940606931 9.25880586511625
4.45547206850927 3.01202049931193 9.14906764587221
2.53567844054508 2.71110019431131 7.84771756318874
1.01379397117331 5.41288988810808 5.03470593624252
2.73578837472451 0.440569387790690 1.15942538518162
4.93993147067515 7.62944790470299 0.966484607182696
2.92508733454008 7.05523387057096 10.5014004655878
1.01763473126298 5.79916958599650 2.48176299513941
2.81786482422834 0.483453033800022 3.78634561077248
5.20723520918800 7.90795316785505 3.72693156222012
3.07381875937613 7.06912326275460 2.52611529493719
0.937309898884916 5.55468476225681 10.5080654052680
2.89105809418041 0.424844773115219 6.50939082368187
5.00979065365487 7.66413766603533 6.29657021951031
2.78126549801830 6.98950017656908 5.18965806763845
1.06109143109298 5.61831811667096 7.80050436395235
2.66468122597511 0.372054928112111 9.08802521961792
5.15388912802487 7.85694940930096 8.95156416797697
2.91520248290250 7.08500720055273 7.85226951816730
5.13379031473967 0.888168259206884 5.06108131702431
7.55181908612837 4.97969075107050 0.997408813344835
9.11370162548008 3.41948772893583 1.21458159718548
6.70742063801550 2.66335850201900 10.4571001569937
5.34781988701467 1.10812892269878 2.46685140564228
7.83400880541776 5.13693321562845 3.61992291276577
8.96690483229713 3.24340952657352 3.80229291347046
6.66064437525426 2.92716550632320 2.44864283806880
4.83335327964981 0.964604737135314 10.2479560892805
7.62438063031638 4.94868936209555 6.24118991808940
9.20153063448458 3.49112913513653 6.44285138432415
6.66210624754224 2.71457410440858 5.16112579963585
5.27716040376000 1.14721920102215 7.74867241911952
7.70008474915360 5.11035041891336 8.99023929284365
9.12207066773660 3.43737489756191 9.10299033306373
6.75343994249216 3.00090310963309 7.69428099876133
5.16826268272541 5.23859085121268 5.15018827444655
7.69659377920594 8.77848070173422 0.560594699820670
1.04909125786232 7.90517579514338 1.22083544505254
6.93748906666133 6.93387559766867 10.3764464063559
6.01363577634800 6.05582816007759 2.45765804658929
7.43394438194606 0.856329560715943 3.84708891142769
0.959944907498256 7.89421096698069 3.92321169690270
7.89230395334204 7.79469778224320 2.72790730643174
5.04717000014041 5.22552825780317 10.5535059683414
7.36379157728056 0.670779514012928 6.42628702106396
9.37194829512920 7.59152067828046 6.09757490666360
7.03823706895229 7.02624830356266 5.08131587333620
6.06341381609983 5.88801665710850 7.63497113250631
7.46027392192026 0.902089410217429 9.13873474838894
9.57732138984385 7.94724769622425 9.38207047651747
7.66470948281968 7.80323167819621 7.93878934778363
7.24531035639460 8.12112200952034 10.6434280441159
1.30787755995726 4.74481676627772 7.93937904967976
7.83967771694213 1.02459384944964 1.54586125884319
1.09472280145784 8.46935648194109 7.44744939982188
4.76525777152738 4.76348964634053 2.64521696557904
4.76560076439361 4.98659023483948 7.81879051128496
7.55722859933704 8.32487403948784 1.72053176337450
8.53169228748919 7.18617289060874 6.39068949715073
==================================================
Total energy (eV)
--------------------------------------------------
-741.127520392769
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.203749167025446 2.03566760951718 -0.629369280657230
-0.444180808033469 0.202858693486822 0.757453584817181
-0.627878864775169 1.27999556841065 0.971378228331006
0.967779646049480 -2.288871539715354E-003 0.572723650742935
-1.56744688320115 0.336166012224787 0.595809958202532
0.687180461676038 0.644717575682601 2.22681144788769
0.151018585072439 1.44010818610374 0.779108402789639
3.607105998181608E-002 0.382796958415105 -0.725386054934580
0.435010387072077 -7.361524678444736E-002 1.01692858730105
0.839407570134022 0.448358078238054 -1.28259691596475
-0.216070251236028 1.34027397099294 -1.25819194945888
1.12155062469808 -0.192570339955305 2.67483239444966
-0.265039986446209 1.40811876194007 1.52942358185005
0.827681340172953 -1.35351804248295 0.856178266327918
-1.43497849449106 -0.448568903548899 -1.70563233810514
7.395309390966794E-002 0.390077970075235 0.202495078665411
-1.54033468842271 0.423053253673312 0.191567108180485
1.02595898973048 0.398568188409110 -1.30055705288306
-1.00170122907775 -6.981957319843191E-002 -1.08294520556142
-0.931275205819497 -0.869768998596519 -0.927569760261691
0.115760271737022 1.20500182690689 1.15524545258748
-1.33981123491379 0.379776227273839 0.606628597188786
-0.157882376986392 1.81479082690998 -0.658657911077297
6.897735706900145E-002 0.511522704402632 0.347870619090840
0.630909028092909 2.113639883205076E-002 -0.328590754347143
1.09991767396359 -8.044173509766812E-002 -0.689505026915382
1.54788144468723 -0.504008386647201 2.50152050898336
0.464032193226591 -0.328670849703856 1.79380972713499
1.42575045111255 -1.21446493710075 -1.04503530393778
1.92903200618294 1.41239684266436 2.29782267038436
3.86871967576674 -1.29073155915538 -1.37427018962375
0.146822123090728 -0.722401681210818 0.151513348780577
-1.68627864449756 -0.767659847732889 8.666128595074050E-002
0.684596090633230 -0.555132035706067 -9.369073418791297E-002
2.926856420930794E-002 -0.835089941990661 0.619111960041749
-1.50188422823623 -0.453673461597153 8.917841925552748E-002
-0.412202596700025 1.52005923090983 -2.52348203740397
0.154254331115890 -0.749526156454469 -1.44104546944745
0.166680139732709 0.403390179677010 -0.278314874979993
-0.582049223709328 -0.940067209133310 0.620600375419530
0.622540382961521 -0.220704262691243 0.524019855603486
-0.285633197284026 0.395567770986886 -1.91194152792931
2.85153132628265 -8.960480470471635E-002 -0.643892307487197
-1.51945065656279 1.07580590335405 -0.325354237229431
0.413813580371332 0.930611802117004 0.380647391294794
-1.15004810516379 0.416885884777314 -1.19426718761210
1.55765308304231 0.982552845922613 0.847869182821895
-2.33214061366872 -0.945848433703944 -0.277697180913929
-1.50465567765671 -1.24989255976976 -1.071337224141199E-002
0.553277210573304 -0.687701549841605 -0.437768923857337
0.537440893399169 0.788352375611200 1.15616941898855
-1.43221577528365 -0.584932708415776 -1.958518121718607E-002
0.342830270798735 -0.430786695946652 8.299682563067998E-002
0.384520234102889 -1.26135632585483 -0.219954385421001
1.24026700175837 -0.824121556919566 -0.793612889641114
-1.62823056018390 -0.946964377670674 0.367580534236707
0.308954740654593 0.268614496454486 -0.211921113491799
-0.712167419081044 0.992079886322674 -1.00348366915279
0.608692536956238 -0.778219932375869 0.616234139785101
0.101087785779372 0.411056659047500 -1.34430159482431
-0.943319374297198 4.01844044411169 0.271693573590420
-0.790159577480536 0.328638938544996 -0.340085459505806
1.24622866381164 -0.898806243602887 1.20013302634021
-0.910206394805738 0.372110899905862 -0.448915165861659
0.559547264854972 0.232728972135122 0.772358644757310
-0.313469971496915 -0.543994687792965 0.109162017592031
1.32537272500799 -0.974723345743707 -1.06788566931175
-2.08071144495273 -1.04281175920041 1.60451725538796
-0.419638399612273 -1.07344559550744 -0.979875528005097
-0.452879802176962 0.625220044330177 0.826035705233396
1.72986116339392 -0.544539606218176 5.277451208550205E-002
1.65302350949436 1.13443913883668 6.024151863939098E-002
1.73518961851315 0.162608125556922 1.65481898268069
-0.461949486223143 0.818618018682056 -0.132459351213755
1.50823287807668 -1.06085561768625 -0.331005523860048
-2.606733605465864E-002 0.746896909956196 -0.310350572590146
0.483680993690227 -0.583308626693534 -0.210588926664343
0.921366861295540 0.484783033007559 0.500923955834391
1.17601507443817 0.143867217201443 0.698944086295262
-0.925473499463250 -1.91209173051345 0.590471733605297
-1.51357077185780 -1.85567484188701 -1.41834994012353
-1.17043798176688 0.277398771148241 0.676258166629554
-0.809029923681486 0.566328022030122 0.433964043101694
-0.751868544372806 -0.723135995577695 -0.259343697076151
-0.944981417908967 -0.120021867268391 -1.78445476151838
1.15084200091592 -0.884003483693068 0.788626777944765
-0.580517508114019 1.14038905449667 -0.933910863953121
-0.803500032476696 0.963690894134780 -1.96440135417944
-4.084274789213283E-002 -0.875828122368841 2.487162299205655E-002
-0.862861852633088 1.38448258572636 -0.424454003094204
0.252576336938957 -9.025262594374811E-002 -1.03310324339041
0.239112005756610 0.443946835336562 -0.185720075719521
-0.492862653124910 1.33021639134819 -0.732317084096936
-0.737403057392499 1.31783240015981 0.755358027386825
1.49369653243702 -0.399544274459363 0.608913448338900
-2.32533158640891 -2.47476069422559 1.109152784847466E-003
0.103000924320450 9.038361752443123E-002 0.422063877741588
1.05256287658482 -3.68340280166420 0.106495578790299
0.191028141580833 0.294880299850044 0.318213510323587
-0.630957842854315 0.324534196777509 0.733296603048048
7.242308407620475E-002 9.537932901126759E-003 -0.768945378759874
-1.06656794589713 -1.63029004060386 0.287640877263769
-0.174254722818776 -0.564858369755711 -1.02189626159660
-0.177233493072167 -6.509125925930184E-002 6.428585815148859E-003
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.2281786259354 -3.55019780566179 18.2233656121126
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.80683211654950 10.0589409797506 28.3655772830781
**************************************************
Configuration num. 626
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.120080570059790
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93753815613429 0.245170954575901 -2.067134709605803E-003
0.829799553157598 9.01085027028408 7.077258041370109E-002
6.305956172825429E-002 6.834648231936541E-002 10.6704153415256
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.82653115669494 4.10293177816849 10.5110176321047
1.49229820430479 1.87209015429167 1.12387256622293
3.64121049432453 3.89931736402595 2.59229192838061
1.46430126721811 1.79043687289918 3.80786195301994
3.96511548651380 4.08876418840988 5.21503416543486
1.68907562973615 1.82437774808827 6.51443186780205
3.76677539107335 3.87322150040084 7.85750035526885
1.64060097031513 1.95762491681166 9.09314993199189
4.59945688084893 8.83629169452787 10.4669664379379
1.93065794170199 6.25824049380320 1.15967300625484
4.10669603885949 8.37706693255720 2.44373774320153
2.02183545496936 6.41276956386063 3.86150996553720
4.68531758235282 8.90956488133945 5.11323948178861
1.95330096588570 6.21231006286269 6.36228405768597
4.10126540329915 8.35638677680820 7.75775231070891
1.98715578241049 6.34893513805870 9.23055876914147
8.62531839150086 4.58611841697621 10.4584251491267
5.74499572418608 2.08541450177426 1.12861746857485
8.05105930690063 4.03980681172591 2.45162718020826
5.98012102218075 1.99161050413323 3.72079847093550
8.73243042136893 4.47987363953361 5.02954298213169
5.91065879239096 1.91184695076066 6.37763305896760
8.13216454008268 3.95733735883799 7.74432355165635
5.87507241436356 1.91395657397054 9.13372988665045
9.29406228171048 9.12374555339932 10.6291863039130
5.83431550941673 6.03503335854155 0.841102892292546
9.25857893514516 9.00534869303445 2.62765609091621
6.83782492940099 7.00373291120322 3.49015248748967
9.17571318057437 9.13227467113608 5.22801446569782
6.09599689556738 6.27791900770495 6.08578215130504
8.81800537746202 9.02676662577692 8.04501997545005
6.80645254540687 6.60384996055049 8.77084953981525
0.621149723733444 0.903027064541598 5.26214214045833
2.85753738480527 4.74216889526431 1.21965526932441
4.42828112883305 3.07966200382207 1.13546795924119
2.33488689603193 2.69205354296780 10.4443518569256
0.725251799301372 1.03611889685809 2.52032824771697
3.05201580032250 4.80020516416677 3.89909258877135
4.44134178729430 2.92861227701889 3.90757647715938
2.26727690701243 2.65928435322099 2.47347412316206
0.715477698479173 1.07088763423888 10.4948078790361
2.84346865075644 4.74851052178391 6.46923493477631
4.46081994922076 2.96942297446357 6.48887243791964
2.35336969305354 2.40206181489166 5.08459753959050
0.782285799855289 1.32513915480180 7.85779387390005
2.81948726677853 4.74857057651622 9.25846021920224
4.57379174838368 3.07148904974549 9.17295874606642
2.47678873730208 2.74002293573113 7.77424586143282
1.01286838842931 5.35155444581892 5.08924251176375
2.81025682665252 0.420495214712011 1.12838958793288
5.07147787138258 7.70031379290093 1.09198894892085
2.78419542465513 7.03165883362782 10.5083778541108
1.05417179324144 5.81962800614762 2.46431125861499
2.90819732474056 0.398998870221677 3.65594821459932
5.31488461977982 7.88656737912907 3.68566159588847
2.98416780874291 7.08737012038789 2.55681512942338
0.953183295234480 5.55383111858687 10.4693465889269
2.73444932866364 0.430810629846892 6.46494204732005
4.95188397554889 7.68645715167465 6.39996460960493
2.80994814808650 7.01063486992963 5.14853499134331
1.04762325180005 5.63264494503993 7.87342590958233
2.66696874218913 0.375705140482054 9.08940299345157
5.21575759586814 7.90079323530315 9.04122671133237
2.78897028189928 7.12245091547578 7.82918167767358
5.16936675456418 0.849778209945862 5.13785793030058
7.48121653071339 4.94016877374667 1.00840614165680
9.16559670870741 3.39459963543749 1.19832926960138
6.56592513427361 2.63579534420618 10.5464554360554
5.35354882513248 1.12421553245127 2.39339295381865
7.72770686447834 5.16139098693989 3.71338195619874
9.13345969854437 3.33278138000698 3.82075684642596
6.70776215544242 2.98740651221459 2.41098146696443
4.96919611356745 0.988208719863801 10.4580182967953
7.68274656977588 5.05289681668903 6.36821091069807
9.21328388854245 3.40458870272001 6.38589716857676
6.56761559689221 2.75969628101444 5.09315048551506
5.33455395766593 1.07311385719162 7.78811292464343
7.63031591472342 5.08678196161632 8.98681341888508
9.14467074865897 3.52012823076571 9.18510399738951
6.83512588318267 2.90697623341421 7.54393237691658
5.12109697876568 5.32073868818267 5.24556542145864
7.59061466834910 8.75174347523434 0.529605952654050
0.949933958474780 8.00596082087014 1.24816297249030
6.85597128662003 6.79630926321834 10.3378749576814
5.97024628489025 6.07168213512833 2.42943886457769
7.46639669197488 0.818730342283461 3.92198008704537
0.938247555697875 7.88335603164421 3.88222539258311
7.84091215870673 7.96227259365802 2.68093411914896
5.06047358170856 5.22231308263867 10.5795624882025
7.35186774216868 0.664204318132170 6.42307284092252
9.41698751967314 7.56512415395739 6.11162475237026
7.06043701894945 7.14454410552379 5.09227635550429
5.90957780896084 5.99222254397354 7.63165648005572
7.40146010304429 1.01045943214367 9.14415293662983
9.64525902783670 7.98992913107516 9.50778112722772
7.68474550535503 7.71859609209356 7.98836098781561
7.26953185057459 8.06677944332296 10.5702705846934
1.21546615105923 4.60540100919475 7.84631989619642
7.66481146543100 0.988299763028951 1.63559457251513
1.21481133740058 8.41024323428678 7.64350220098855
4.80172447355344 4.67341771219234 2.37728612195742
4.70332632462761 4.97970497307665 7.97305278473703
7.59120906555286 8.33336943951622 1.59883804764909
8.59364474020245 7.30625524350434 6.58215677228555
==================================================
Total energy (eV)
--------------------------------------------------
-741.138912287144
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.434379180330926 -0.675279427484178 0.742364434161846
0.258856380858349 -2.931962652359671E-002 0.393325457870945
0.250988131740830 -0.753183121375003 -1.07281611264089
0.990248749025332 0.846927181834706 0.852011957652397
0.555889288681442 0.208693606698730 -0.734041097097767
-2.78155953916829 0.178892820699476 -0.704837518031148
0.857966504982167 1.33432333848472 -0.216187511329645
-0.941275437826548 -1.27094834068572 0.996575840865088
0.532809483601452 0.342193775623983 -1.29703117460747
0.100551141263576 -0.105530475425432 0.321853296428576
1.46904714993826 -1.83517667398595 0.328276531797147
-1.76213445237552 -2.00356133850375 -3.13044323506468
-0.158929977199727 -1.58427945409188 -0.590339937255416
-0.552243393839258 0.330712484980108 0.815140219392519
4.345204420094641E-002 -0.749775431899067 2.25668963866686
-1.02248163770987 0.287944021822660 2.501312096457026E-002
1.32020766859067 0.314568823186578 -0.137129243374168
-2.19758593691531 -1.46256318252402 1.41940889509975
0.224140238661331 -0.150606793234465 -0.574067856530566
-8.673464889072199E-002 -0.345138844347855 1.21097894313075
-1.23751427176214 0.368944809906393 1.71062836231208
0.712097493908901 -0.272134750334419 1.38945773668714
-1.74459953380649 -0.697455045173225 -2.30009450318767
-0.160126054234287 -0.728547846542339 0.541141704908412
-1.52324471595510 -3.472787553377654E-003 -0.226602026430068
2.09505941118157 2.00705191026686 1.47424315881261
-1.97203651705672 1.49573920528647 -0.399789068635013
-1.71895073119953 -1.38391054013865 -0.757372368392484
-1.42284602386685 -1.78908332925657 0.587894825031604
-0.205295790870409 -1.20885811798197 -0.129744823047230
-6.312624065951106E-002 -1.80871724448048 -1.13138169969553
-9.567980911929243E-002 1.35926560062690 -0.827606615563710
2.77152156944490 1.43806462034541 -0.658832320989287
-0.155382749207148 0.451805181092994 -1.10784031350457
-1.43571522696688 -0.804922311063552 -0.594935941103193
0.818784834515330 -0.231470930250196 0.599657942018586
-0.227846611886925 -1.08313234819725 -0.349827960595066
-0.966934702239246 0.426065274944529 0.419441269228011
0.142112802713689 1.17003727557533 -0.512998092716911
1.17014600592763 -3.792505534000753E-002 0.550105350264592
-0.342342067047915 0.786502805472441 0.332833292385497
1.51773433668669 -0.551254248945867 -0.162271278588675
4.944972857458635E-002 1.36347961124092 -0.948311845632881
0.112326752260498 1.13949312766820 0.473058102950155
-0.723794339950132 -0.156991241626399 -0.553704236774830
1.21049587458462 0.294081419082559 -0.573823659529844
-0.778786620696209 0.682653041470453 0.660571475515179
9.638471600574192E-002 1.819752428722220E-002 1.01516768222974
0.440343818990461 0.723122790240779 -0.815463193511474
-1.13160310796456 0.559131513202469 -0.457007670102937
-0.977456628588199 6.915472750997825E-002 -1.26499168071000
1.39678700356004 -9.654144545986387E-002 0.729385889815929
-0.199633892555081 -0.603819242672769 1.81900982408588
-1.85291075547706 1.09459057741048 2.11636654330747
-0.864593465028737 0.814109597953871 0.572165216818588
0.888879459414723 0.802590624025105 -0.755825031869877
-1.83949771360925 -0.747501064810566 1.10893340772571
1.32456101953579 -0.310805897982704 -0.418936086793025
0.464308224873667 1.28066102014944 -1.62415167521534
0.122726886341648 3.196269241664953E-002 1.67058585356463
3.879227951983386E-002 -1.69296322015966 -0.987821048056887
0.642431348274726 0.520615862254017 0.325322776868301
-1.46414237223180 -3.318716400815604E-002 -0.286762541235953
0.805991110600697 7.007550409303945E-002 -0.400907909441487
-4.926331239612189E-002 0.681477712337087 -1.534258434403783E-002
0.641570613986305 -0.551482260601316 0.263941267001705
-1.21548618152519 1.14745556249771 -0.749686326664788
2.80470474805825 1.79613401142013 -2.66062690862297
8.936168257385400E-002 -0.525425172066606 0.672871262458843
0.938463519425064 -0.442611359507844 -2.287125539387799E-002
-0.886547121587881 0.271391581534755 -0.592324402287837
0.837552955275620 -1.260722492655274E-002 0.908487654735553
-0.448004454183106 0.583189717276557 -0.952116547495717
0.451401360929731 0.124064205481839 -0.898725684996856
0.510258683498737 0.725077243193847 0.983296039875937
0.442325791776847 0.223114441233192 -0.608541179617886
-0.617194181752917 0.419379202874219 -0.695071139805795
0.764984010768775 -0.293632091084667 0.581726431452928
0.410542072137914 -0.402571543018020 -0.738157140869718
0.168775988266024 0.489920787006665 2.56935774888360
-0.101496639743610 -0.940835914744249 -0.198676236042666
1.37954115671841 -0.605563625939023 -1.64910907657865
1.17124993441819 -1.30531547402824 1.02223848211513
0.519511902246513 0.737154983626268 1.64516399327075
1.32431338032286 0.352431243475348 0.743328489693420
0.164039305188840 0.316152305622595 -0.683394830971802
0.885309742116931 0.100049787229422 1.06541983292538
-0.518115836781311 -1.47279664253998 -0.208109225468092
-1.62034954137738 -1.24237373109697 -1.61612645682379
0.436155331790788 -0.171361725651827 0.567561998309412
0.708167255831146 0.977327673643439 -0.891241113332354
0.485176652270728 8.629932730258605E-002 0.545059020743552
1.188118541050294E-002 1.098962049863652E-003 0.515461053000315
1.52221520137716 -0.886262399216233 0.366341653947852
-0.332525175315992 0.355312421335850 -0.690794963591439
0.537772872844258 -6.174219221844052E-002 -0.149369003657001
0.110843833825287 0.507109694354819 1.08834476510314
3.360465668110398E-002 1.94707811257990 0.297874171410782
0.820031322723141 2.364801010142032E-002 0.189742236501823
-1.00910105010728 0.527016362166970 -0.443846151083743
0.189751830879268 0.406375946119336 0.678441568043788
-1.00935336120368 -0.964417455241086 -0.394855664060058
-0.689941037494756 -0.214298899825566 -1.01924158629828
-0.246605034655316 -0.320105437942260 0.413048982762740
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
19.8807168437956 -7.84341681956589 19.8710705925634
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.31784298725164 -0.814395492280856 15.7897495622991
**************************************************
Configuration num. 627
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.120080570059790
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.93867997785491 0.253337307474040 1.240124467786460E-002
0.830770350127118 9.02192917945090 6.156517883187344E-002
6.318290930991323E-002 6.848017137583712E-002 10.6912871949227
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.78383288459785 4.14257497744462 10.5653841028737
1.46693668862018 1.94705649379436 1.16009887818909
3.61373999296801 3.89441337540345 2.62599689091114
1.49032485430177 1.86441476863136 3.85970703585537
3.99090329339826 4.11773009345262 5.21891435760306
1.63917446794321 1.84179032744869 6.52126310821735
3.75723518409361 3.94272779267257 7.84083014051664
1.58365803338081 1.86961502323676 9.13594990811387
4.65131675334317 8.89260676908944 10.4559029768785
1.92491470463696 6.24908662284421 1.09599490107044
4.13174649219388 8.36214534238573 2.41276346081258
2.01546305600973 6.31689437908901 3.77453633041884
4.67557279293647 8.91630131232801 5.10263905348336
2.01335851690020 6.20962294130297 6.42842289596340
4.08577035812498 8.33848461612474 7.80302292148869
1.93556213907880 6.41646063901120 9.24490244970442
8.61288830068100 4.59196697555345 10.4940910714812
5.63993019363327 2.06270096970416 1.15765060330402
8.08727993935430 4.02821651109268 2.49724025338572
5.96880804475515 2.00969143304900 3.73626824464571
8.74421084802792 4.47820376220230 5.09128690873796
5.91458073902081 2.00618230447379 6.46104630776062
8.08902368027404 3.90587189153833 7.66528251283960
5.91339457902772 1.90851760427336 9.19717843136394
9.29174022041977 9.23641188898260 10.7212385425584
5.91528670440289 6.04923818255479 0.880406694707677
9.20032634248938 9.01795647289363 2.66211158379111
6.81415919007796 6.94607566330255 3.49651755356635
9.20944842202994 9.08064366697791 5.23063730022296
6.09158636542873 6.36791340906485 6.12469670022432
8.82818047503372 8.94015940658834 8.04715742519474
6.77016481226060 6.59036581885417 8.81973051390682
0.730634891447862 0.950089298045375 5.16975105543162
2.83228362420249 4.78093754329491 1.16844099499913
4.31321615701656 3.07862254140407 1.15511054645104
2.31030408787688 2.71505262348489 10.4968697666120
0.685817847235493 1.12925987361210 2.46176678104615
2.90823347778885 4.84391231729459 3.89870113902119
4.36287418187128 3.02646465426996 3.89707226693071
2.32891028900818 2.68117484415081 2.54915625101105
0.777599819759257 1.08255337493303 10.5297722884294
2.91224453928284 4.78250372406418 6.41390898074274
4.60549416705384 3.12535590206398 6.45270363430434
2.33408596488028 2.61153012563737 5.15058319093638
0.702993059646595 1.27192036906889 7.80746968186562
2.80204840206624 4.75671541674786 9.18685859443402
4.61115942727022 3.21071735473995 9.20601520528478
2.45712331499980 2.70915575838396 7.83868098238258
1.02747342653661 5.34269847455367 5.08754633073009
2.82015856881238 0.429770400722471 1.07841204980925
5.11346693340386 7.77593684796412 1.01589172945594
2.80293985656107 7.02497556522618 10.5156487066924
1.08546191718314 5.83469583842204 2.50923815578630
2.77033416054654 0.399851340507295 3.80155939359580
5.25716175371829 7.94779277500645 3.69655731772105
3.03287832104157 7.20093849668306 2.40179734615105
0.851961561801908 5.58385862028775 10.5482758916812
2.81178640173143 0.433628364545450 6.46465466807533
5.09705356599261 7.86962663381196 6.36184920400792
2.75018781945260 7.03375861362015 5.15924806092332
1.04036840879532 5.63393830613636 7.82326490743925
2.76574615214933 0.495389552819202 9.14916155542467
5.16192055978609 7.90209411905932 9.08570870680879
2.86355653384152 7.11111575733764 7.79875494614404
5.19452023772163 0.969508074313948 5.16006047561989
7.44697497655464 4.86043934203369 0.970496966058008
9.09307528658012 3.45670010481802 1.18633508765756
6.68366069844481 2.69967338506922 10.4731268755469
5.33075121036238 1.11628251247082 2.45233564114440
7.73542996554337 5.20013519874138 3.70665717281397
9.14590843720479 3.43569466236483 3.76502289058115
6.80404089143509 2.96458523484868 2.42918247234111
5.02306695241575 1.07645443664845 10.5256579007116
7.68556280973448 5.07897532913620 6.36415326066414
9.23157738719202 3.44635103523813 6.50893239182360
6.59474194450181 2.83948355987137 5.04361232491388
5.24601760373547 1.06808319883902 7.81923921346641
7.69127444265613 5.10739296974427 9.00863161340859
9.12760839696986 3.52943561498002 9.11819802335710
6.83045311688755 2.85716548378394 7.63502226681912
5.12610192065486 5.36761122678940 5.22772552566776
7.66111853733175 8.75500367036493 0.366184289721799
0.882728674978136 7.90266463561687 1.27844060443481
6.98471090090595 6.83192057270674 10.4581214804664
5.97737870145756 6.07053334453240 2.46172698255002
7.48904347499733 0.815463219294914 3.83483857042994
1.00212384498599 7.97917283057505 3.93458463643586
7.71369332061420 7.89663617455660 2.52833375328706
5.04662071566352 5.29424231617903 10.5101058787646
7.37911601640172 0.661459108961948 6.34867357332816
9.42705153159672 7.54444749942803 6.09175720416414
7.08963486192382 7.24302555363741 5.07085932855191
5.82126754996165 6.03454017904041 7.65955379715797
7.51016550021571 0.975282843126271 9.21753901566671
9.65035458659936 8.12881390543977 9.52124890422660
7.69840115996900 7.69134724903991 7.94828468864617
7.70130691392577 7.91839464335998 10.4619389621318
1.26495646849858 4.73766024565142 8.25130598710854
7.76194587664867 1.07053393989336 1.42944681658209
1.10522291150295 8.33396436735724 7.47737473243746
4.69738327441365 4.86114697575205 2.60686767548563
4.71333544736771 5.00869464383231 7.80854127659575
7.65808772643084 8.18802740509394 1.30659325507200
8.74474133277750 7.35956520424575 6.75820424791991
==================================================
Total energy (eV)
--------------------------------------------------
-741.333017288172
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.319639619499608 -0.459002396736694 -1.82571848134271
0.703907668595211 -0.374833772856228 9.381112514413720E-002
0.192112904105842 1.47008784279564 -0.974511370332699
0.940574287555916 -0.645522267069615 -0.257426523442728
-0.399864779084486 1.14805452999477 -1.52165657040623
-0.629046955347640 0.155904945110993 -0.509966671468628
0.474769685655268 -4.015315690033983E-002 0.669690971643694
-0.324861610889417 0.649371568500516 -3.910092842926247E-002
5.488481827920306E-002 0.675571224854107 0.278105702713319
-0.850067475334316 0.909006364693410 2.46080130580963
1.23670230208539 1.41533155707382 0.447843972833294
7.651762230716555E-002 0.561960071837072 1.51626851427980
0.618429422712595 0.979608439372747 -0.578333693746736
-1.01135651119429 0.192608832373288 -2.49459103456987
1.04301956519743 1.29301513318186 -0.127882380062596
-0.624834070685521 0.357999157356174 -2.600983833303760E-003
0.594209768654946 -0.971696434228994 -1.69908906519446
1.48084290942498 0.874639540855331 -2.87107420165066
-0.722995896658975 0.817220163408801 -1.06568926662161
0.492956654382207 -0.325238799704896 2.17039130762819
-0.800822853629999 1.68735642509762 0.341447682718214
0.328146335572225 -1.68707007402175 -1.49108018773876
-0.260594708255528 1.45288790938065 1.01863620995285
-0.377083787243151 1.447947053606666E-003 -0.686314003706196
0.111428561263228 0.395385242627543 -7.943343441245959E-002
0.130721563441439 3.245225717953085E-002 -1.26817672889188
-1.27849512718102 0.373819228622191 -1.57130247218101
0.120767316004158 0.216881352808790 1.344751806880379E-002
-0.193569966401976 0.598173244584421 -0.319758318380873
-2.973627773082788E-002 -0.861793385385794 -2.06000946215516
-0.829598540523619 1.28782324448345 0.946763165840191
0.613211540995884 0.913667018519029 0.562183890575516
-0.476879044606135 0.471707150167227 0.873930416256179
-0.227803247082297 0.140536824905571 -0.260230523903298
0.908602703265959 -0.542016366143005 0.124561803586972
0.605714732798317 0.270812010656326 -9.296890775852718E-002
0.297034436752347 -1.07654006403603 1.09216012856067
1.35034982756550 -0.720596272849801 -0.228046451749426
1.83930400975322 -0.382952070102142 0.179452488213724
-0.242037487522875 -0.254608511315301 -0.893081682840816
-0.921907799587434 0.360803685059142 0.208559444809015
0.700909973957387 -0.872505350033605 1.15453443242252
-1.25218821064924 4.434266583011988E-002 0.550686235873295
-0.490269076107379 -0.412678762232156 0.536824042242743
0.727757340453440 -0.537486619801916 0.919809814503615
0.163736907019716 1.36749862991630 0.751825254955510
-0.616546031568884 -0.758593223785071 0.372105167086258
0.676122941609836 0.137138914746943 -0.268596169843116
-0.669922933261034 0.183215070618681 -7.614066679359525E-002
-0.618730706372464 0.685590830212106 0.809488144485341
-0.128053706188502 -1.05243043138683 9.191285796528011E-002
0.422864671080108 -0.121956423239044 -0.541522321567869
-0.362044937700852 -0.660260766272198 -0.870563868179641
-0.293050099787663 0.592259169290185 -0.667088141219759
-7.703339295704709E-002 0.105473600857730 0.127838956227812
-1.71007181503921 -2.44471256942068 1.09212105930437
-4.553689436210133E-002 8.482907172148185E-002 -0.431300805562029
-0.627583828369536 0.764747946232028 0.527466175380420
0.177611986156946 -1.81476220501344 0.659352937598956
0.619086956351652 -0.605539454313815 0.307230992958702
0.322766419843894 0.394665120017758 1.44971119878642
-0.241721520673495 -0.765876560309088 -0.806107262942639
-0.114054806202423 -0.310558758602914 -7.226079398123189E-002
-6.213362005501141E-002 0.251625237438426 0.540459701025102
-1.33084462731205 -0.331064972675684 -0.998625444171434
-1.08193815277332 0.977475905837377 1.64867366968454
1.31872344139525 -0.129134798340091 -0.601903396954313
-0.942208731138862 0.140814701811558 2.62048015841188
-0.103443260793958 0.188177179926098 -0.183068502876623
0.709677897307032 -0.231553529463298 0.260575485945720
-0.103004487020866 -0.739561147757806 0.964161591636617
-1.59730367516774 -1.03872337857095 0.628105477441371
-0.674906313356484 4.199684949588667E-002 -0.960467939634729
-0.334362101119818 -0.289522104603180 -0.143365982104020
0.211958314601972 0.200223594748594 -1.54599900313351
0.587525418780574 -0.248351283714810 0.897420146749333
1.24210547922163 1.60997956374755 0.217366354996332
-0.830275615255657 0.565100425503301 -0.585746837999233
0.984804752597438 -0.569151494827806 0.785809124535318
5.518416964352425E-002 0.410958748674871 1.53562722770799
0.777712512033293 0.467425068395972 0.165405268163511
6.008380810449688E-002 -2.12074693464653 -0.233883797691839
0.998900480216442 0.424401519021903 -0.144702461410348
-0.125757801678102 -0.573336006757589 -2.18606010861901
-0.375501977058346 -0.364161293736836 -0.646019693597146
-0.143186297097228 0.257197027290186 0.735299909957585
-6.443082981191671E-002 -0.929609006263861 -1.61636668868418
1.14569329075204 -0.283062082981318 0.851743730290857
3.119836883615935E-002 0.318612242694965 1.16006605510744
0.158087927601750 -2.755277489294810E-003 2.10621184960478
0.949263077140054 0.374176415714847 -1.08189388750775
-0.260639632633955 -0.970714162437147 0.985754906693174
1.36196106923560 0.780963759827158 0.713912920959130
-0.177140531285482 -5.841401626498095E-002 -2.02899220205062
1.11060899461553 -1.54325192962157 -1.24579420655976
-0.601961272765210 -0.839425186125392 0.916730112120231
-1.22435449131730 1.00709028923784 1.13524372004019
-0.199833235458205 -3.951334142477982E-003 -0.989979654382252
0.660948480051157 -0.539593115476312 0.518590339281679
0.634305448952839 0.260758594915827 3.575984688821277E-003
-0.433256179017361 -0.702709400581430 -0.492961379083941
-1.41721061448331 -1.10067088901941 0.294598212964306
-0.775211203663700 0.507073712894987 0.155786582047420
-1.02585751964707 -0.555340138613060 0.176400135785809
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.27747706797219 -22.2249965093563 -38.7729177584499
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.2063477036475 2.25931684965125 1.20290434771440
**************************************************
Configuration num. 628
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.120080570059790
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94573770501998 0.251213847863358 2.850235851053433E-002
0.830900904281272 9.02420642897809 4.670473163660528E-002
6.325797101730989E-002 6.856152626503834E-002 10.7039885136793
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72641566875547 4.06463393891470 10.4768564842922
1.49519703862017 1.92387467648307 1.17213255155592
3.60628306996171 3.90993695230054 2.54162497094515
1.60206083650366 1.83469387715095 3.89877849981232
4.00982968433288 4.20575023914469 5.12734028819847
1.55740173358941 1.91117787341996 6.48391221003383
3.79086991456239 3.94862782508569 7.90477566785011
1.55113444699472 1.91484052483345 9.14692109980003
4.61988680253379 8.90560674091203 10.3914899142133
1.91858460625860 6.23154614724784 1.15304228486288
4.13193302389839 8.36600951431981 2.40780352745756
1.93438381270435 6.26000198387748 3.79090753014628
4.66167316993103 8.96731135940895 5.11039707068896
2.01162086744523 6.17766408815422 6.35812515967431
4.16653380335018 8.38721888887783 7.80230014525300
1.94882176219795 6.47586549810502 9.27556280731765
8.65070342622210 4.54071002060616 10.4029327405821
5.66407144757197 2.12509977730514 1.13638767814483
8.06829772874137 4.07053650952480 2.46876754164755
5.97449270047726 1.99731697652214 3.93952563695038
8.74201965472001 4.50962559665955 5.07962460240567
5.89734310013319 2.03325833183680 6.46975521501564
8.00170735653457 3.91194220713393 7.64819148612112
5.99013206694512 1.91835674435519 9.19585724124068
9.38150827892173 9.25001804354066 10.7323635460789
5.91847265130631 6.07431866457897 0.890660611728891
9.13746278366410 9.02398707878468 2.62422721673362
6.81558719935619 6.92002786739963 3.48564107505354
9.17257155615616 9.11857543220933 5.20534704401050
6.10275465141295 6.36435952863047 6.09023306889239
8.79601732057680 8.97649933569783 7.99763584786206
6.74260725882674 6.70432022755247 8.83443683013586
0.677333474282569 0.969331516170644 5.20680320616173
2.83530509596795 4.78417794246395 1.15202354276746
4.29617738015096 2.94645856879221 1.14400276297642
2.36217380510495 2.74320840055690 10.5498213864183
0.722597831923430 1.11453530110288 2.51187043874283
3.01551748013895 4.80879733927711 3.87370056731561
4.46134425324968 3.06587915295151 3.95555936423538
2.38406371706371 2.71512409487253 2.50220639919478
0.673272787392794 1.19936300532928 10.5991815483375
3.03576021451167 4.78820252028621 6.46535426371740
4.64686446440077 3.26117268491239 6.53433369352502
2.29316779824955 2.67857473465942 5.16673657789942
0.759351984472505 1.25762478267258 7.82947963197834
2.75994438679321 4.83234394477705 9.25205464158253
4.56922530028886 3.13963089248615 9.30061281757349
2.50704500772988 2.71543290786814 7.85371161767200
0.933636757587620 5.40239443382740 5.12682619152176
2.77053540768785 0.438818136759504 1.14066097692976
5.03016201777955 7.68107098302089 0.986660768446752
2.87763677026256 7.04402695014310 10.5267303750652
1.06264633270945 5.70926282740882 2.49912158724784
2.66213559741777 0.401325610048628 3.84671727653351
5.28281734999282 8.02429579076015 3.71426416792208
2.94403170301238 7.08670339694351 2.46901978588423
0.858677024243393 5.58941363215949 10.5261169639833
2.73239972796618 0.413239979577110 6.50538947104287
5.21587496738721 7.85837844039428 6.38811176925541
2.80118744895133 6.94424170071089 5.12406807821894
1.07932923070225 5.72781929431594 7.87259852847288
2.80847684170662 0.450141327313120 9.13912262207585
5.22056197374712 7.83092931392932 9.14956264046504
2.95132763774179 7.18555117927661 7.81674816228675
5.08575999663280 1.05892271058499 5.05225509294801
7.42704918354932 4.88883208956352 1.09890843396628
9.12681897538576 3.49535931333805 1.08286515820875
6.72019603630840 2.75492547282852 10.6418280270650
5.29973103191427 1.15928845295693 2.50033802806468
7.86162041549727 5.20341350343890 3.71155602815068
9.13990304215843 3.36359271389626 3.91276238372424
6.74228189977587 2.89626564630385 2.56151124922014
4.95446518077807 1.12883202802741 10.4092993816889
7.66313362706230 5.00322143004726 6.37494965706046
9.21872610949918 3.44139969710833 6.49868032925979
6.73315281028860 2.84454891891605 5.19509836260304
5.27507044413406 1.17457723889373 7.79058103077399
7.73789032523350 5.05057594135406 9.01618520673442
9.27206589645423 3.54017848475844 9.14116886792334
6.78149291535235 2.89775751097159 7.81270571127486
5.21603954700733 5.37126319217178 5.20338000128565
7.71495890478459 8.72250409246994 0.335522763875262
0.880087496256991 7.91752849982576 1.25982467838452
7.01958449425317 6.73832482230374 10.3737375289699
5.91434678924581 6.06241975575026 2.50091886034334
7.44974938412357 0.829201827361681 3.92862957300003
1.01239944166715 8.00288844220508 3.80160547249552
7.76855165310022 7.87357705789463 2.56679490708320
4.97457287518902 5.35124495775959 10.6297477381713
7.43061226904601 0.722099028699901 6.49735865255671
9.43010549188802 7.57862435512947 6.15027001889796
7.13516673368955 7.18210425354869 5.10736846315372
5.92110350721869 6.00805743920660 7.68705036121148
7.50347792570331 0.979156867002202 9.15251330423017
0.860663330290340 7.87074160777890 9.38724434174324
7.61095765032964 7.72156495400587 8.05826729666637
7.65496942794930 7.89759437351179 10.5663964144962
0.977087650491981 4.80758067873137 8.26788763537402
7.84122066875464 1.05197295771856 1.51446140023103
1.16873602626090 8.58333149902258 7.33337498503364
4.76167587748117 4.74500447122068 2.54858470362891
4.46753271725913 5.14156445866948 8.07577254234485
7.35994631686297 8.58377067536075 1.28165700840950
8.56824017430651 7.12314290371906 6.31800660818016
==================================================
Total energy (eV)
--------------------------------------------------
-741.258988180551
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.643236024945699 1.46365934799010 1.72880419328356
0.639290259855533 0.680163919650912 1.22447837089739
1.65153090949737 0.168593068716779 -1.17041018192639
-1.62279947428008 -7.022185215035986E-002 -1.68910704590246
0.666688069032095 -0.154872494494399 1.64625528516475
-0.186709449257592 -0.360006767120323 1.70011157917799
-0.845798267687999 -0.143088079140572 -0.129921385534399
0.944482325919078 1.47713888699329 -0.727692683748570
1.06484141481596 -0.673031960717840 2.40359685965876
0.399382052281989 1.05243341955386 -0.422616394138470
-0.580154262768309 -0.793441344335625 0.368597944777093
1.18819135584887 1.21137979865683 8.587757740561108E-002
-0.548307622921612 -0.573404234139042 0.103949207983697
-8.548535417041038E-003 0.225205329920172 1.48162223252435
-0.199864491103848 -0.314703310403283 0.227941543227721
0.622048398029688 -0.264638384059434 -0.604636393324549
-9.662732741606885E-002 0.977339853537512 1.84624361907002
0.747470436469889 -0.839851555204830 1.87856615740992
-0.453286742744314 -1.62413924950171 -0.591664412286678
0.317235272036684 0.848299774710688 -3.68342495660118
-1.63093723018028 -1.09484111060232 0.638761780874815
0.514903830223846 0.148874199270065 0.530093604178368
1.83149619676154 1.89814436109924 1.21758488676075
-0.800944407090319 0.834900205190116 0.334702630954074
-0.970711038501899 -2.60570240169164 -1.46285458680213
9.798756673936965E-002 -0.963708481457677 -1.49417764568143
-0.577590434005144 0.189528613582272 -0.520685434652603
0.946756690856626 0.930104652808730 0.560130039415123
1.22219681650204 0.116672164798625 0.906449110563330
-0.473029671237951 -1.38388565502428 1.96459302889730
1.39208118871560 -1.80777890172881 -0.581013226040152
-1.53577159720326 -1.48998846395281 -0.267222860002780
0.257805670161925 0.280118138341906 0.521270278901944
0.110777094495752 -0.790754967515955 5.049169582900531E-002
-0.901378940517833 2.36019240184389 -0.539893722379780
-0.371144492994659 -1.27859581130292 -1.10616222214731
0.203438204727457 0.136568500508009 0.137378883277772
-1.55702930278809 1.20062484425375 0.314202200021274
0.861064300389360 -4.658217369953990E-002 -0.282551039408565
-1.65875502512374 -1.36656693163651 0.879128515162861
0.763140634807864 -4.475874755356982E-002 -1.17064361838222
-1.62844650754524 0.934054546485746 -0.727895573121288
0.149261070351547 -1.03125439630055 -0.913582310043246
0.558277690933100 -0.901850820785149 0.484592550004188
0.422541375613537 0.833889643165041 1.19457920032211
0.586057903116069 -0.540336830311710 0.368483945865260
-1.962009705976205E-002 0.562685212367732 -1.37829092403330
7.828268038499887E-002 -7.499443410624466E-002 -0.315651026554556
1.92837434011662 0.335603274257457 -0.681898089017390
0.163469845218696 3.714264619814486E-002 -0.527370793398026
0.262785859831359 1.37244315250439 0.298439663562868
-1.07747558609874 -0.248291434844088 0.969889211341278
-0.684305493301234 -0.265728690557507 7.162360760730638E-002
1.50341438336627 -0.180185113850914 -0.278224832770844
-0.776488103143743 -0.195055518639424 -3.255479402837122E-002
1.14352112916787 0.517646468224743 0.391006549486163
-0.514063713814935 0.500508388881650 0.217638676933960
1.64503420249365 0.284716207268531 -1.07983696670654
-1.45137805316371 0.917288707039509 -0.357721472393452
-0.432707151153392 -8.816950820995874E-002 -0.130356660047312
-0.115158273383150 0.295181734738653 -5.370366821470084E-002
-1.45093481688209 0.441612548534486 -0.743488882315149
-0.694326351712453 0.916988102041215 -1.36244020750282
-0.766874108314795 -0.616919239238045 -9.998779905688551E-002
7.561767490176519E-002 -0.651846329832746 2.46857820659118
0.203928166956423 0.858445036278549 -1.23861167409175
0.588005433806554 -0.611227310977936 1.75227331671185
-0.536255057649098 -1.30171827640795 -1.08009820348027
0.451062728654065 -0.268874346308906 -1.09612050521501
-1.02408445543951 0.743322212265306 0.221322016180921
-6.928328944841616E-002 -0.128200239771150 -1.60183726697880
1.21719855064824 1.37462393266676 -0.235621893684507
0.894902389773660 -1.37657476835369 0.757766460995996
-0.280659409581446 0.850121357017171 -0.952989253792666
-0.146483676424611 0.377658428409453 9.750410873077474E-003
-1.12066261656006 -1.18732763846621 0.416126987514378
-5.873939217737497E-002 -0.343821144785897 0.401781603269431
-0.903598745386513 0.403656194860197 -1.06108565666966
8.658856577249091E-002 -0.839481712987394 -0.155416568028733
-0.429636937380075 -0.300658574243219 0.365024281934781
4.295447460477713E-002 0.313687029425769 -0.681652843741418
-0.813675721761998 0.883436412952357 -0.330209756944478
1.38539600484087 -3.899444500673983E-002 -0.559853875232598
3.066006219264824E-002 0.588419585199823 3.07508689391895
1.908768316849784E-002 0.287238919790881 -8.655742951025483E-002
-0.259094786753539 -0.378262286630232 -4.656928713840706E-003
-0.419955051886941 -1.07447011646753 1.80532178595616
-0.366072517673657 -0.159798772042856 0.490685480641728
-3.740562466529581E-002 -1.46876145212964 0.106582146986115
-1.37201538986867 0.131435488852496 -1.03705087820882
-0.356095561438853 0.611787422618237 -1.11929513872494
0.156029360484127 -0.274866703016150 -0.756338493336484
9.024684849518119E-002 -0.268257955700832 -1.86649710370196
6.388349384877343E-002 0.311680299384914 0.679560205715374
-0.958089677334930 1.30881503894357 1.09964180017922
2.82940746041383 2.51392543061153 -1.30412569813430
-0.878908310501659 -0.821987769657105 0.209978161914540
0.557903130987834 9.678849008031462E-002 -0.812155029573868
-0.172538950691893 -0.220885809751492 0.123525958828776
-0.817947883199791 -0.288247198513994 0.944178245438037
-0.211628884522473 -0.391598469172624 -0.570309069693764
0.718072994662689 2.102382702520650E-002 3.078687349471233E-002
0.468450854049879 -0.658847592245442 0.187907814263350
0.446025013039951 4.655569634950894E-002 -0.217345258403184
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-14.9365232674387 -24.5938531042897 -39.5456607957555
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-10.2621604715534 4.55675871262595 10.2571689431628
**************************************************
Configuration num. 629
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.120080570059790
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94537488597961 0.238823916420367 3.933513913498355E-002
0.830637356272538 9.02230216440864 3.011393991587763E-002
6.327560003282472E-002 6.858063329915384E-002 10.7069715492801
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.72305934525211 4.08018756213030 10.5266133432809
1.48906776465628 1.92471749020141 1.20170433291720
3.62858700396140 3.93066093827821 2.46515119048781
1.53987972211596 1.82035494036770 3.89115464733159
4.04596881256740 4.21886718294629 5.14710947720707
1.55435159507592 1.93136784686690 6.50212652635154
3.80183686041554 3.91733753180296 7.90822979135822
1.58746237939320 2.02227232981578 9.12854400062054
4.57608271449460 8.89398429374324 10.4117728653424
1.94147130347839 6.19115139333803 1.13670281876750
4.05000756297377 8.31337218853434 2.44629972260435
1.92588176148798 6.27629446143710 3.75186141341209
4.61808423157869 8.94835673737813 5.12062343771247
2.01156831217397 6.16560657690464 6.38107539422309
4.21265573952466 8.41929623838682 7.80640171981550
1.97278474217566 6.47892732605059 9.25364266438838
8.64016978372560 4.53585837305324 10.4265806675109
5.75161134683348 2.21677392074730 1.17804356056417
8.05617222534689 4.07264564429154 2.48303748267204
6.00453426454619 2.01204969775330 3.88558410754316
8.72905075338227 4.53014676568410 5.07818871273829
5.90469062115947 2.00516068282959 6.49115937700729
8.01144079381852 3.94413142985199 7.66861224058037
5.97589600209619 1.91623821297288 9.25052726798668
9.37701999209379 9.16083029721091 10.6201039226964
5.89188905155690 6.04408684519838 0.874981465464702
9.13037821024462 9.04337165410820 2.61895422782666
6.79904648027773 6.93502418520579 3.46525563851337
9.19146007435058 9.10468278981981 5.27432309792007
6.11618403477144 6.29664791260073 6.08344670875847
8.80977084589466 8.96395034491872 7.97298547352921
6.66200365391272 6.79172777442713 8.83792698222856
0.665617488291967 1.00615592296993 5.27775732782876
2.82781980196514 4.73486186493451 1.10945852571724
4.28020842942590 3.02648782084735 1.05817428937045
2.39923131198492 2.66966240216985 10.4210294777635
0.732291723911164 1.15822133228172 2.52288779156035
3.08065589361670 4.83342597297850 3.85620650029471
4.64069451514955 3.07323342073332 3.93474254801937
2.36082937843694 2.69680794198990 2.54065922105143
0.605867628677927 1.21470147268930 10.5999862923734
2.93633960238159 4.78090655501164 6.38868235960758
4.68463705176928 3.29679930002088 6.53458868758069
2.27611578574229 2.64629256012162 5.13377579807175
0.827577768211454 1.32918654237275 7.85274499989727
2.78951915056580 4.86516271906211 9.27763542606549
4.54271826961338 3.21070066734388 9.30608331280045
2.51086300902105 2.74857463064722 7.79712406257437
0.933470658360143 5.48486329221440 5.11268460551333
2.73058532021460 0.436044751960724 1.16659336879974
4.95957385364472 7.71475899746707 1.04536797140423
2.83217305717876 7.03194944853101 10.6067614960481
1.05221197901430 5.61829757982348 2.44526517200459
2.68031969897706 0.328182160713952 3.93119338136612
5.28911821332557 7.99912202767043 3.67473082168085
2.99975457999545 7.05555846039442 2.50538665286023
0.845369740272357 5.56143197506440 10.5045488709975
2.78508071168054 0.416564685220246 6.42705373924167
5.10153451433516 7.88422660577455 6.32887838309439
2.76537653019566 6.89762019307664 5.07299953062667
1.10270320155606 5.85579239168325 7.86051367631137
2.75234118060635 0.428923707891851 9.13231284457822
5.24869376348015 7.82441726620335 9.07997987249004
2.92797199310316 7.23207526239249 7.79707206236840
4.99901286285075 1.08342780473781 5.17525361435855
7.41091482184765 4.91075073835086 1.07503819360021
9.16115386583261 3.52584577992465 1.19481349804926
6.74607172343702 2.67827744242956 10.6042660228730
5.33028784067081 1.18541048261169 2.33701318255341
7.86821590458820 5.24219298091608 3.65193726197470
9.12409853578588 3.39771295568487 3.87632594537086
6.79582629252156 2.98673870230781 2.57325402189486
4.99664632347137 1.06336926932806 10.3604669735387
7.64554226140461 5.06566716208752 6.33152950559091
9.18913575294164 3.50598767793695 6.49405662328417
6.66159292860785 2.77393736524197 5.28154726519804
5.19211600918176 1.19773409300595 7.84566286780148
7.74757504802947 5.08151127807515 8.93985214090773
9.28135724722181 3.58807521939341 9.21265270888243
6.77312912667994 2.90794859687768 7.90423185431027
5.22590184583465 5.36004351379380 5.12624334391841
7.65622306698684 8.76485126375231 0.371748937673120
0.985462379949160 8.00236791172415 1.21411062314073
7.09573776452362 6.65178140943457 10.4534286217921
5.89077624265962 6.06270247994850 2.45107942073539
7.44336961002099 0.816126246513449 4.03800598665930
0.988031237615985 7.94993613185453 3.78658964714250
7.79041871454154 7.86343641587761 2.63044174743507
4.98446956924024 5.32639681178700 10.6743914424649
7.35575516316002 0.659051328025416 6.47758922433201
9.38552709266379 7.71134017221221 6.09743186587825
7.20052398342806 7.10043458564108 5.05825231589256
5.96628197724405 5.99527645208876 7.65016311722471
7.52266583054531 0.970101897278089 9.11204415296850
0.865751954575591 7.87254556129861 9.45391170358714
7.72084322092950 7.77615135621421 8.02619950350284
7.55215455378740 7.67274818998881 7.707524778802244E-002
0.787529256941176 5.14693133604008 8.40005492390181
7.68840419974961 0.991069622542224 1.53663198071262
1.24966106472646 8.45315701170202 7.53981296845874
4.80992727266612 4.67897042771743 2.34272654163501
4.51526948188078 5.10864977149490 8.05401006275652
7.64287335338428 8.32015207040403 1.36649835342750
8.58061184259815 7.44541933647506 6.67111239630943
==================================================
Total energy (eV)
--------------------------------------------------
-740.884921864450
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.706818974591539 1.19195673172701 -1.53237893042195
0.356310557050393 6.033181325442175E-002 -0.947646291662773
0.483174954901127 -0.684580075387810 1.44807473501122
-0.385800083006298 0.286217808063692 -0.468516470621043
0.142325163186022 -1.09536673435441 3.678056087795388E-002
0.841644346294783 -0.189541443775835 3.277965188050982E-002
-0.710300394490254 0.671493151654015 -0.539806298848196
-0.596944098986624 -2.183134301436085E-002 -0.342036979742885
1.36122003248260 0.896116850431567 2.63389927213727
-1.12727821684845 1.16948485879561 0.199434852655164
1.18353956984341 0.875281225037731 0.207277251075162
0.205218564191489 0.561968024157811 0.594107075761469
0.955330884831289 0.171299377287839 -1.256209521519136E-002
0.442894273985713 1.34005001004258 -1.12814492250455
-1.65559545074148 0.702391954297913 -1.90350616446569
1.41792865727952 0.817440781215542 0.847763308589927
-0.546693700865963 1.33136864693998 2.15519898205928
-0.680542741139031 -0.371062973598372 0.200666490973661
1.24379599661157 -2.410746789159567E-002 -1.01787893195094
-0.430022484318107 -0.623275872772709 -0.323185306501170
-0.923323973250650 0.431857728574022 -9.273316281511954E-002
-1.20512344878936 -1.12475299979753 1.49970571239067
0.206177715802489 1.28968237582581 0.446334256109536
-0.862545509986474 -8.548310380038976E-002 -1.21329348718584
-1.31301419224131 2.336277880514936E-002 1.00655403750621
1.03084055085921 0.141397567043737 -3.029451235727642E-003
1.651362233594969E-002 0.138318746495984 -0.114067706342415
-0.335141464612515 -0.254135405164852 1.00950835351951
0.386230945754738 1.28461439816382 -1.81056309531734
0.870054786635034 0.128225301847455 -0.947123270728941
2.32205125897930 0.980331621796911 -0.189197057968853
1.42385447959374 -0.428256016907472 0.116647309939344
-0.396316965167879 -0.338095458204512 -0.406769839121709
-0.718522679662459 2.436256423500117E-002 0.811960963574033
1.43264945889578 -0.923399272225586 0.477875918590432
-0.184149304083405 -5.226008263778949E-002 2.41649441967966
-0.933646573648583 -1.28457440173964 0.804510869766137
-1.00035266942317 -0.180052320348876 -0.845417509031198
-1.69839544808576 1.39403748771367 -0.667422144057016
0.295827569608350 -0.272768430299288 -5.424322699159941E-002
0.972598857350102 0.444333451103624 -0.641801708320644
0.472384072826244 -0.220237879540918 0.887355619599308
-0.739047373730556 -0.546174981411136 -0.318411705047629
0.760409827799216 -0.219521546449641 0.681641554440385
-1.28865091685568 -0.383550435439356 0.420023297182803
0.259796577966782 -7.998062082649501E-002 -0.266456690555557
0.800352602939290 -0.439679231815743 -1.01352204327677
0.578522265036384 0.358967040345711 0.309455538686550
0.308872667882804 -1.00730354737656 -0.650750190594342
-3.649167698067481E-002 0.415239781706234 -0.359424004370579
1.09744691529209 0.257664350466259 -1.75123210503946
4.989755845605509E-002 -0.260798574130189 -1.07703757730338
0.679589664831151 1.20185260910383 0.525590142817393
-0.798446226965579 0.893635361153726 -2.61689338982304
-0.522602418428580 0.312240375562807 0.424706311208510
-0.982430801270441 -1.05511378657602 -0.136310568013491
-0.117346319784868 0.980654076486512 0.206024869061465
-0.506871735562148 1.29249633194525 1.55340772311309
1.41695211710880 -2.65719904835247 0.922532532171473
0.257457780159755 0.824171803123582 1.36452897144169
4.369329633677881E-002 1.76825040690978 -0.706766847705894
0.165198676253234 -0.695075755170672 -0.219431860210367
-0.421686901489815 0.546407350606458 0.242579310523909
4.909444636887926E-002 -0.802205425978186 0.376133033966231
1.15450427176744 -0.455044744908666 -0.192574010764663
0.872269154063721 -0.997919419883796 -0.578464281440330
0.376923387541170 -0.534904767947017 -7.610634292685199E-002
-0.110053471247599 0.257899429101346 1.596188495708392E-002
0.731530589497957 -0.325066499188182 2.25361680094766
-0.956535701072211 0.384516026607360 0.850277027299396
-0.218965682683337 -0.358248938335490 -0.342706355805616
-0.497972573825844 -0.591287095684553 -0.414539903911465
-0.891976280407225 -1.03219247484557 1.00323602992714
-0.392566144691872 -0.329249555098847 -0.152524403337135
0.472472171708533 -0.339116905857483 0.406020753747131
1.21260502444635 0.356351264360181 -1.62491626446933
0.758110990289518 -3.358353224267843E-002 -0.208038695230128
-0.384172003685066 0.792382984595996 0.369590775234441
0.376587547353360 -1.66985935779431 -1.23074051299452
0.203763113390358 1.705337039727124E-002 -0.766769188376620
0.472544308771561 0.987064457460196 0.263378439605250
1.07919639690036 -2.57028222507627 -2.377471914272566E-002
-0.333909556101667 -0.374110526778015 0.818088745724230
-1.11253162878774 2.44896370042102 -1.04043833726610
0.656597927643015 0.669890941469464 1.44171620668128
-0.274184358273892 -0.102371645328777 -1.82244364284156
-0.241268730542485 0.259694022111622 0.939534819059436
0.515196352627075 0.529402662346259 -1.43631241236456
-1.10344562024812 -1.49282697624571 -1.46626646727686
-0.601271986970738 0.789216887580847 0.968225897231488
1.534638973941085E-002 -2.12263340888382 0.549597261156747
-1.72507023276126 5.493071123207195E-002 0.560880923692600
-0.303318297713821 0.589422887200375 -0.179922351796410
-0.238496327374824 0.233438860864174 1.37247192706982
0.110510225387553 -1.25169647640918 -0.806267977030132
-1.68257949268662 -2.23730605663870 0.613364831382569
-0.527777107286327 0.910513227186275 -0.735938082800579
-1.03760164444590 -2.64895666772686 -0.200153924727909
0.541960951651248 -3.793455326976154E-003 1.27756258719284
-1.25195192531532 0.548178888492779 9.097469237561139E-002
-1.241176184564229E-002 8.914470439266772E-002 0.136427962904493
0.110592020918727 0.238434743215958 -0.289780708555270
-0.613191676066736 0.678829857102378 -4.184554211205449E-002
0.719029967495064 -0.246167498112684 -0.866837841563145
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.8012021207630 5.61331893734400 -11.3110234743583
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.04489587474607 11.8689375241209 8.04442441338542
**************************************************
Configuration num. 630
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.122351250201139
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94170129800321 0.219109902078154 6.075161887380654E-002
0.830313111948903 9.01944393356585 1.861951483781867E-002
6.328349433166881E-002 6.858918945687835E-002 10.7083073569702
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.79812770819561 4.14192657995218 10.4828888492346
1.44961628350390 1.91214275869043 1.18195098101816
3.70137670873024 3.91323112577254 2.58014934637858
1.51307668030648 1.85835848353898 3.83856554137029
4.04948671128928 4.16495684140261 5.17526740155646
1.55240070369106 1.86440478695275 6.56826709582294
3.75717098381270 3.95887137561568 7.83316616300002
1.53841337090643 2.08525180213997 9.19289000401462
4.54530484930997 8.87756025809976 10.4975808034823
1.88084928680669 6.19893384233665 1.15225980994879
4.00139290299701 8.30896751918125 2.51531248843312
1.92586427651597 6.28085767621228 3.79313841771049
4.61882703305259 8.93860189720321 5.12354024345824
2.03610706707720 6.16250814385545 6.34792812147102
4.17404373383550 8.43257755315758 7.77788961023090
2.02629946187291 6.48889976835960 9.23749252788521
8.68731540070072 4.63044552921640 10.5554228662743
5.76910100935917 2.22747720599354 1.18353031297065
8.12551580128022 4.11550980028470 2.49102084290682
6.01840749458347 1.96602574795988 3.86906315761989
8.62371079443345 4.50778539281559 5.08471168554159
5.88222207610119 1.94279083983468 6.56011568993024
7.98707413315700 4.04242223509611 7.68843097776531
5.84565240158162 1.94378714390452 9.25109323324403
9.30508928488539 9.16770078873507 10.6493438831706
5.91585184490970 6.02358452155889 0.831452960697162
9.21037863846776 9.06350294608451 2.67720638673931
6.80590225388941 6.91788341088689 3.54714761440066
9.19316842176907 9.10546128667477 5.25993106484446
6.11582472182933 6.20424306684246 6.08928335524742
8.85792738000086 8.98247569056474 7.94534477870813
6.72153075424853 6.80545470460434 8.84876874897125
0.697924932238622 0.992168361023255 5.29580451979642
2.78424776131486 4.69848023817028 1.16138534483134
4.35541618319933 2.96510107636390 1.13539130955272
2.42380971153699 2.66440018325864 10.5425924431771
0.634617299326964 1.10101885319272 2.58078320233625
3.01954523570205 4.76431310202198 3.88287282782275
4.62487632736598 3.14319180752072 3.85759375927698
2.37226319921257 2.63151270671159 2.57292486149750
0.587809482712825 1.21697019621685 10.5487791598023
2.86774516298930 4.72089477156959 6.38574479049809
4.61444092904302 3.17489506152611 6.48187954918530
2.33264349502836 2.66552438267260 5.19239182982335
0.744499238050490 1.36059321016915 7.92019194303922
2.79597162802903 4.81455918830576 9.22881209498298
4.62464617220274 3.17494084780866 9.17339828902186
2.50447820317282 2.74101177181616 7.80579582719312
0.943233767068043 5.43170136803517 5.06522974846656
2.66961669730272 0.457601514370381 1.15488168381498
4.99860996937393 7.67242051578309 1.00200225192635
2.78050472021452 7.02863033605376 10.5794368173612
1.10105210596266 5.74205990808972 2.51978949087075
2.65944467199984 0.393937495643369 3.77557780697327
5.22117109943787 8.03558414058696 3.73981381024419
3.04440203055555 6.99853990371224 2.52721965734750
0.885724401493585 5.64014028048052 10.5611246421346
2.82302827861029 0.491540558516648 6.50613931983278
5.07706185513194 7.70604920185091 6.29259358689847
2.80701850236751 7.01112844269324 5.14509109606413
1.10032326686773 5.89120221261705 7.84013549792408
2.75445872943063 0.378634263522059 9.07633845893755
5.19192253615584 7.83657774532195 9.07990943673693
2.89058513783891 7.10150883942545 7.76137192912111
4.99560351940779 1.03141907251273 5.26418832637843
7.52083089728697 4.92377139138182 1.06809920786818
0.306516656161428 3.23612634210439 1.25436334099051
6.75810584594322 2.64493000932617 10.5750723129236
5.46402392961070 1.16928689823670 2.45550815030239
7.77567034823724 5.24381601560566 3.73733511240176
9.12508942300470 3.46153271155209 3.85957322045681
6.75906348997747 3.01454603474335 2.46876131963460
5.00709420345142 0.884758470337752 10.4349007974159
7.59719865125902 5.05954230395988 6.30346280110673
9.15113956649934 3.53418916112601 6.54418360169358
6.67677915798185 2.75064446453820 5.18995147681821
5.14508202894253 1.11842088082663 7.86004172990266
7.67500457673094 5.14403485086260 8.93768182082386
9.21659117295040 3.57856441111207 9.13709764228737
6.79288260243881 2.92422265739753 7.86075911765093
5.23597901566141 5.32847951047114 5.03999605966074
7.71580386198010 8.70366441589328 0.448966401491739
1.06360016598787 8.03231709484612 1.25826575195776
7.06751697756403 6.75462519620373 10.4413885915868
5.90784472697256 6.18985210409602 2.47379424611568
7.47159548717364 0.774326854925210 3.99038310946379
0.873508283492830 7.91072025795414 3.88538580403942
7.74162688495218 7.91552555469731 2.57764447165172
5.01692789394924 5.17373229763309 10.6145638542167
7.28822680450582 0.725365086725985 6.53455123470093
9.32366539047488 7.60377381570389 6.02304012118539
7.16278844628270 7.07825121356917 5.13362705828926
5.96846933268117 6.06730221343060 7.66296946581421
7.47760658789877 0.901207456715707 9.26439905555211
0.895473720249058 7.82661675759432 9.43902145888235
7.84626491226215 7.61606382468956 8.04020129366183
7.42857035779125 7.99008726064468 10.6542139432622
9.05387756808296 6.31370229411510 7.97490592021090
7.63439205657464 0.975063101994057 1.67830901475042
1.16074225301165 8.54784065003984 7.48840360008593
4.81988640347851 4.79096050946165 2.41750975898613
4.58007993582956 5.06757193326703 7.92562288707276
7.50547641342370 8.35239128028267 1.50520651437933
8.44131419613503 7.20828682698613 6.11854340436078
==================================================
Total energy (eV)
--------------------------------------------------
-741.765991426819
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.97324836268812 -1.95400386163539 0.913526793670454
1.43106478697943 -0.655416080180736 0.464150491571383
-0.388893513595766 -0.390913469858094 -1.50794124533554
1.19801389478561 0.913999393499416 2.04395493266701
-0.867199187358735 -0.900384582444433 -0.935579109648349
1.16889215105550 1.86785345725709 -0.853504683465849
-1.15846339688241 -0.690512812713169 -0.120372972084837
-0.370386178545766 -8.383462212269012E-002 -1.23075396550022
7.628094464420095E-002 -4.820546360574351E-002 -0.590761985269437
0.989876031085439 1.51087294026033 -0.639245591930317
1.50928177328394 1.04363504156555 -1.37753416673003
1.65204601826539 1.06014080927365 1.96431903753352
-0.268831944341619 -0.761643155899465 -0.121320602954280
-0.672364838217408 1.33028563341250 0.794484640737330
-0.288298398524979 -1.22142304894082 -4.035496506653458E-002
-0.590627017550608 -0.202995743197979 -0.925806617649648
0.851363876661531 -1.03758624548654 -2.94718216247068
1.50584294987673 -2.04450198098100 1.45617045855219
-0.546945116529858 -1.69953033594901 0.366749733983857
-0.326588500654041 0.267322563900728 -0.572239174646728
1.47867396029066 -0.160270141788701 0.740701627337831
0.480601515007876 0.339538446465765 -1.02635179746421
1.11359757224977 -0.940697650211554 1.25244536005787
0.661274986231983 -1.54294887930008 -0.231675731636650
0.427678907788056 -1.60602689998179 -0.367117438067703
-0.493107983035902 0.956869140892094 1.22442579596543
-1.55759851955995 -0.994010849843129 -1.77287298758409
0.888306584313406 1.52329074520891 -1.01650977751765
-0.311090936151824 0.490992585992603 7.452319313146127E-002
-0.569014715348922 0.454034236381709 -0.181580467958053
-3.00394823124475 0.516374692958157 2.77525863116787
-0.805206584554666 -0.575619946573919 -0.461143194328125
-0.671444329242956 -0.190471466101175 -0.359066877363651
0.702749590243761 7.836239828884736E-002 -0.344932284795825
-1.15526844470631 1.50076102672798 -0.808836031592019
-0.799736559173848 -0.217615023122882 -0.578551327926585
0.825749175053792 0.608923941140092 -0.185550641817523
-0.688990317467971 1.10268327304172 0.198438195923524
-0.301143913759150 -0.981003768281844 0.771897908963507
-0.110674319684151 -3.881244598921198E-002 -0.746503900269705
1.27437768169839 1.02504877998750 0.566147815681731
1.47109941005039 0.308389703876309 0.671373712673724
-0.260590722857237 0.597710669877524 6.613647943109202E-002
-1.19552183425685 -2.08779641086930 -0.582569657186050
-0.458791831369176 -0.644764536824110 -0.197669049202520
0.835042447932146 0.114288040459923 0.224126439764002
-1.11141026951850 0.413759316835226 1.35948294536675
3.569579287513019E-002 -8.613339455738098E-002 1.05700863756144
0.382272610528497 -0.411809804343982 -0.137573704404818
0.735220395205937 -1.17093930312054 0.231726139357648
-0.651697511824845 0.725422043671969 -0.322986120819244
1.86897287102335 -0.378793440379706 0.591879262610437
-2.21136771820318 -0.962858909865782 -0.849259780772332
0.230692492162543 0.235191741490458 1.17384575062750
0.542959003201124 -0.470221265822286 4.460246945044557E-002
-1.10146288753892 -0.436790666424198 0.257654143220038
-1.00827569217991 -0.488903373366584 0.246844723411684
-0.117695654895835 -0.607224213669389 -0.165484892863679
-0.851908285441291 1.47200576696309 0.460764777732145
-0.938316276431185 -0.891001399753695 -0.459382627513892
-1.88943575761931 -1.22449965044860 -0.366094611135373
-0.525199913457067 0.447774753215122 1.57911040522354
0.860204190347069 -0.653921019488452 -0.155071132503272
1.76704332681112 1.36567260254459 0.336984149495626
1.42730612217474 0.307182349611608 -1.36705485138770
-0.369311700390851 9.908766122541922E-002 0.206939340344596
-1.10464907332632 1.35931082361993 -1.30193459577890
-1.39350712284716 0.366990172022969 0.530587861373698
-0.608512946897085 -0.271491484905452 -5.771694404243112E-003
-0.525688323746045 7.974906418394206E-002 -0.892184133163884
-0.215319948175524 -1.06886296429870 -0.326940668532638
1.56394240522734 0.972759606202429 0.725617405566035
0.276403946807794 2.24304445671915 1.281473392113780E-004
-1.24788644713365 0.438816105338903 0.501650820908324
0.325761047490022 -0.364568470967719 -0.741843353223860
8.332042705684857E-005 -0.178588106500801 0.713635169508883
1.37328421058917 0.602747686090073 0.225121828527725
0.497504080962255 0.629240099944633 1.39358610960958
-3.809904435401925E-002 0.498017062022318 2.52835439070136
-0.727466756591568 -0.768256535981047 -0.471418492125112
0.103110511790152 0.417297335547008 1.26791234044666
-0.109418289536541 0.608116105013373 0.342159342337220
-0.848758994614116 -5.722041153778292E-002 0.164177439800361
-1.65356017440197 -0.203454063981698 0.142025885966516
0.302695735939942 -1.26213402777136 -1.91956572902809
-0.741098270689083 0.817090944304233 0.451638014038200
1.47822220740239 3.048015330583334E-002 -1.30023556076369
-5.238598664489080E-002 -1.35342363240083 1.65116167532484
2.54703812625899 2.19121399131264 0.630853438934214
0.991008868929077 -0.750122990130958 -4.659382055365018E-002
0.779984229531775 1.36289827848556 1.73932154674178
-1.05842842970313 0.758300573488987 -0.241695974730384
-0.450600696845121 -0.473042833803036 -0.329178663420865
0.331053674573188 -0.875503401711022 -2.32598757493580
-0.785596980899461 1.07763768568294 -0.232467386305323
0.107220248378833 0.729166128208423 -8.775243144531129E-002
-0.232144292421415 -0.103431555748065 -0.126509923176695
0.690606055523106 0.279481418787201 -0.175596427010614
0.844371694822232 -7.304786004012202E-002 0.260481795182875
2.26116495711777 -0.613563815153076 -1.41812521709728
-0.400415531377691 -0.125278283243834 -0.392267987657746
0.162880763451853 0.397571835892013 -0.167403719250624
3.964259082222886E-002 -0.231743241117838 -6.477291172206183E-002
-0.265089307770447 -0.308043980351371 -0.278769810761290
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.9558916769823 -17.9940034034211 -28.8216005138215
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.8335020003756 11.5598853662726 6.77611629795715
**************************************************
Configuration num. 631
==================================================
System name
--------------------------------------------------
(SiO2H)8 MD nPT MLFF cont. 2351
==================================================
The number of atom types
--------------------------------------------------
3
==================================================
The number of atoms
--------------------------------------------------
104
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 32
O 64
H 8
==================================================
CTIFOR
--------------------------------------------------
0.122351250201139
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
8.94092552408877 0.209783910632433 7.496520329744406E-002
0.830068819986088 9.01680392170140 1.837771614504730E-002
6.329280168721668E-002 6.859927714213837E-002 10.7098822703806
==================================================
Atomic positions (ang.)
--------------------------------------------------
3.85279998728348 4.11830313018440 10.4590053147062
1.46040039785606 1.88624172788674 1.15664369363692
3.67692107967089 3.91104342729085 2.61198099288673
1.54806617864325 1.91791298522533 3.89938608693543
4.01419901270951 4.15457174588900 5.17522486267540
1.57247488406582 1.87392552236164 6.60390217873663
3.72118050259991 3.99386548447397 7.79100265208039
1.48806863954937 2.08221419972637 9.19926449530787
4.53986132672221 8.87323120649084 10.5040521685082
1.88732012107811 6.23554659091353 1.16798954987246
4.02513614112995 8.37086249247615 2.51270126252005
1.95156670438862 6.30254141865476 3.79383687423236
4.59798418811996 8.95748256476434 5.13942171471963
2.03133852918362 6.17332273202342 6.37036745314927
4.19985799948069 8.40467176405913 7.81293730008359
2.03022628548008 6.47685318264008 9.23901467120242
8.73283572153634 4.61484684517167 10.5324406235654
5.82213174722553 2.18648661237128 1.22791449650395
8.13349301093575 4.10171121956592 2.49000450730616
6.01844655143256 1.98604382502096 3.88525696185512
8.62721479157841 4.44661592032521 5.15007975481319
5.86872842922202 1.97095631821139 6.52403852129070
8.01643593846342 4.03369964511913 7.73692825512387
5.80263403492427 1.89348935265199 9.24863363059204
9.32297440498738 9.11369101128245 10.6380289153420
5.90635982151846 6.06561730683945 0.893852674142816
9.22245258127346 9.05805090680750 2.67692466383754
6.80884367598833 6.91853213711262 3.54022010166557
9.15075926645322 9.09908481285815 5.27893995418729
6.13590549048316 6.18823926304650 6.09688821788575
8.85088634239476 8.97121598537316 7.98685073394411
6.72873581594799 6.75130497255590 8.84464638937617
0.693773469986837 1.00367875044655 5.25582464683203
2.81251472879317 4.68626623622816 1.17048765573837
4.40463449813629 2.91059026758131 1.17733669826074
2.44021502186849 2.65449396746956 10.5490328848387
0.644085885336845 1.12420468607257 2.57416643241498
2.97536990560657 4.74340855341469 3.90964196536793
4.60538950833047 3.12392350409397 3.86751340291475
2.39516655369312 2.59393260211647 2.57304026436377
0.610453986211616 1.29845299125932 10.5721074637236
2.91372500618544 4.72643357826644 6.39433904640201
4.59282429064332 3.08586670405246 6.47220147104259
2.31311031082915 2.60363860791233 5.21868355009531
0.702954565754764 1.32707188612476 7.89589820681091
2.87625249274383 4.79787037072149 9.20849497408010
4.58330307734617 3.13262824379058 9.19784847274170
2.49196655888616 2.69332859615627 7.86104452501796
1.00238549524386 5.35644330297329 5.05592926670547
2.65695570416806 0.411666286354327 1.21413475686419
4.98550280783498 7.64152390478514 1.00655310014571
2.83366986911463 7.01666647865462 10.6107390335191
1.00606220220785 5.76877169476364 2.47126999156914
2.63032258832232 0.464737450597539 3.76916451263151
5.24846409060692 8.05820691470317 3.80838129508495
3.08466614844089 6.99080555491150 2.52327493889417
0.949840006667009 5.66451576320531 10.5193886111715
2.81511354787830 0.483771955667163 6.53796656241490
5.01492139935365 7.76101109924885 6.31188354187450
2.85653264241875 7.06369784030118 5.18198672508638
1.03666326425792 5.85671103180661 7.78862111787534
2.76234303199885 0.387178928722236 9.16018311352119
5.19454625810826 7.82135162369041 9.12867179235548
2.92853210137942 7.07767122182442 7.78631474264060
5.03120157712517 1.04396929669341 5.19603362011396
7.52112969019544 4.92762593392511 1.06685321877206
0.318400409245552 3.26887982135301 1.24423712159711
6.74014211233755 2.58805390404506 10.5856093176723
5.52805060933196 1.13852375696652 2.56961630225250
7.78483752935174 5.24094768663358 3.70472339784110
9.10517520437532 3.45612391800766 3.83534800809143
6.74965472447722 3.07243068779035 2.44745121284978
5.03243548693865 0.895273424799639 10.4592100300304
7.53343985915534 5.07669478767500 6.33335045888881
9.13926536651272 3.48271703532011 6.56456857718710
6.73446963967174 2.76586468723904 5.22105893352764
5.15214241723649 1.11252567609199 7.86358419969340
7.72215269559851 5.19757012349396 9.00439168443591
9.14844198674117 3.59016898967913 9.17413973132990
6.79701245783235 2.89581127815780 7.81059538626799
5.20734317654040 5.33975477878642 5.06835449004062
7.75983709531887 8.73584990923314 0.519783929174182
1.12234559894850 8.05791902299965 1.25127643100255
6.94492067600414 6.83283039224651 10.4926025339144
5.92358307478483 6.21443161009977 2.46651261542979
7.41492015689217 0.798447678378096 4.04118207517167
0.899594119529447 7.93449296542656 3.91327220394467
7.78661772955395 7.87905904587362 2.68349913632441
5.09675090206990 5.18302371494892 10.6493675513341
7.32441668777976 0.681946029753066 6.60333246587464
9.27199089795043 7.59140144782012 6.07020223173191
7.07602584112901 7.16486522340299 5.17641598929371
5.90779659906704 6.03261205884227 7.68136733949113
7.46171900725003 0.813841878860453 9.31682130765887
0.891548143307079 7.89138240507101 9.45842678306928
7.88449698348232 7.62395581899002 8.05539667390665
7.30574352553395 8.13768803496665 10.6924737632989
9.46665057589985 6.84597544518675 7.62747049893632
7.84529920405669 1.06659704243276 1.71917544166040
1.21986301546857 8.41687605470100 7.31552798939887
4.81102746526253 4.79241755908939 2.38602384602231
4.61739009055185 5.05337258742254 7.98408615471838
7.56614998523904 8.27292788769182 1.44650487418754
8.42606535710826 7.19688467749560 5.79996028525771
==================================================
Total energy (eV)
--------------------------------------------------
-741.866191421748
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.792604609956567 -1.29120715727628 2.40286066388287
1.44146580195235 0.347852869564891 2.35865661599508
0.474264052342250 -0.671787020057711 -3.23096153378582
-0.899740368238691 -1.18104735350621 -0.950147275061787
0.720377589685189 -1.01531578858944 -1.06775420926652
0.431480240687610 -9.951135361473649E-002 -1.62557506225389
0.266781134798114 -1.65953746223032 1.51559978922666
0.377789513461888 -0.411798081574983 -0.490936542630375
0.839993573026730 -0.508519542713034 0.161189056944892
1.60478866816691 0.663349141175418 -0.682865009837040
1.12054964235855 -0.256191641780357 -0.248659881262559
0.459790676172210 0.733176010858755 0.541505061124997
-3.979168145920731E-002 -0.347457958170063 -0.190806369758306
0.898114815795327 1.12758362728555 -1.04281804817713
-0.243925002880777 -0.422467726442503 -0.226598175760960
0.227542693440468 -0.177705002779531 0.511242996023440
-0.718372584164056 0.411707264832488 -0.581148364330123
0.786025265546327 -1.66294412331150 1.42122473237819
-0.556061629629073 -0.671854000243173 -0.381318360462876
0.324260173279338 0.340037336872750 0.588683466689468
0.394920139639036 0.564019051581281 -1.02558671029584
1.28782536523224 -0.824578722931745 0.149556071347113
-0.323601014369420 -0.139705212119119 1.50710937047883
0.923366960719457 -0.508839596267047 0.527756653290727
0.864419000314512 1.57671850294893 1.50156528346937
-0.553232762627608 3.623628068086575E-002 -0.875692105556954
-1.04871534482925 -0.525881694405710 -0.105304823121323
1.07521464186606 1.19197781815368 0.872098537470567
0.725830781908957 1.54751571197777 0.251750534058496
-1.45143021471616 0.423734010221043 0.726285145226442
0.693367932426934 0.123568709388976 1.13870062761834
0.729498203462977 0.258998327610581 0.744113158858525
-0.838903001121281 -5.586392615352959E-002 0.683181143297556
0.302490964150912 0.372915557086466 -0.445325329146807
-1.71977137789876 1.96445825269817 -0.870227462220466
-0.973698084184289 -3.983851232975818E-002 -0.883433070586693
1.18444918489526 0.687989555863647 0.515278845312137
-0.377004940221805 1.17623214527036 -9.345848137027384E-002
-0.340467884247670 -0.288028561141199 1.20497103298553
8.089650646302382E-002 0.997843601509828 -0.417914850047873
-0.619897570709468 -1.43757003654212 -0.549012847283707
0.457920370617753 0.305035838731598 0.838347999553966
-1.61830645869606 2.43453990576260 -9.877285950621852E-002
0.207697542973706 0.161072860254463 0.238351757546620
-0.384304057941283 -0.305416724473860 1.11793353828355
-0.795489037281998 0.888235286334141 -1.010790759915240E-002
-0.436602211445826 0.529450082510806 0.643406631495322
-9.247950306008516E-002 0.831724612620454 7.963589213998817E-002
-0.289019958279471 0.637698407262571 0.654789705273710
0.996372733654701 -0.328408140127685 -1.03033767616049
-0.976313965282622 1.97467513278391 0.181703889851209
0.893910010243228 -0.347868247395159 -1.00880763300191
0.217484987152476 -3.586635641777847E-002 0.939713094830353
1.68582197612930 -1.22931807800232 1.60379093266701
-0.758602262317028 -0.480553552227794 -1.52555837250648
-1.43635490472196 -0.191054706836082 0.879919265018359
-1.50151241249235 -0.876389887627152 -3.624817587819035E-002
-0.546159096911630 0.316332891872191 4.727688510324888E-002
0.348444408467405 0.120533594917180 1.16500502306271
-2.12151825573658 -2.09139019380772 -0.455274470107550
1.07041791693118 -1.63354197784331 0.197558123694751
-0.924156048570540 0.143678533800415 4.463667306246288E-002
0.371144961678057 -0.311987135815429 -1.14165400381541
0.708835762834813 0.921084335327940 0.692174388534678
0.980891341601204 0.247071838206383 -1.189794112689141E-002
0.620944989898971 0.205617866762148 -0.589109753912256
-0.525879142885595 0.935571941316021 -1.63181841389940
-0.776191400950351 0.580898595251687 -1.790413514404875E-002
-0.998773077232661 -0.138792842981385 -2.59104460975437
-0.677130129770800 0.519969112369158 0.993661154565041
0.385379683331421 -1.03255631371226 0.970333628255248
1.27836715129068 -9.229910205463324E-003 1.32320602948827
-0.730778739787402 0.707112133860718 0.277672264227678
0.913035803541339 -0.721352704538427 -1.180267868916046E-002
8.999630014976957E-002 0.672343059899245 -0.545755488959926
-0.654919873015900 -6.177157592464643E-002 3.772622504238513E-002
1.18859614797888 0.290197399610928 -0.276778157037015
-0.310188033188595 7.059395636807823E-002 0.375998796099983
1.23606652990631 -0.767881862025517 1.44773810470415
-0.177305819957209 1.843374002805397E-002 0.532057437208394
-0.170830731859739 -7.796577722352339E-002 1.06081100412297
-1.07111183333265 -0.227952734273665 0.661969076449036
-1.39526326524482 -0.287606929304358 -4.137448078880699E-002
0.341054390731500 0.534407293639847 -1.32745025440508
-8.877755587002918E-002 -1.21859422566345 3.507985498420986E-002
0.720563760459214 -0.173304415763087 -3.089066108219463E-002
1.09036034021703 -4.641023615837297E-002 -1.56355022784286
0.429885879354971 -0.288689284655734 -0.418466269234323
0.361493861608755 0.333844220771878 -5.372332206536608E-002
0.124120479968250 0.377520090967457 -1.19570356956666
1.17829326178448 0.394446858518301 0.632538063098422
0.132607402765029 -0.101888109271828 -1.13911714615720
0.265006006810395 0.417652566247607 -0.554859238236369
0.284955224863527 0.230792837120055 -2.37151522290804
1.24885586086628 -1.61543487324949 -2.22705933043064
-1.76547327163177 -0.575306153868840 0.784460749101487
-0.352932433339483 -0.426690312320551 -0.614377844841642
-2.47106394173940 1.04577271064010 0.350588295986197
-0.671269419343035 -0.326209958876887 -0.320532882600634
-0.535144650770696 0.446750570240810 0.681902844365512
-0.733087379379509 -0.358641181628612 0.102094832155265
-5.044503815053588E-002 -0.323524170457033 -0.584520583862488
0.398771273250592 4.763658530593818E-002 1.08261688853351
-0.934475536808639 -1.08652344580438 -0.570547701407929
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.0192024914441 -27.9176958561303 -31.3345304255659
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.69167103943161 17.4254196899102 1.35196275950745