1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
90
**************************************************
The maximum number of atom type
--------------------------------------------------
4
**************************************************
The atom types in the data file
--------------------------------------------------
Si O C
H
**************************************************
The maximum number of atoms per system
--------------------------------------------------
14
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
7
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000
**************************************************
Atomic mass
--------------------------------------------------
28.0850000000000 16.0000000000000 12.0110000000000
1.00000000000000
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
318 558 90
180
**************************************************
Basis set for Si
--------------------------------------------------
1 1
1 2
1 3
1 4
2 1
2 2
2 3
2 4
3 1
3 2
3 3
3 4
4 1
4 2
4 3
4 4
5 1
5 2
5 3
5 4
6 1
6 2
6 3
6 4
7 1
7 2
7 3
7 4
8 1
8 2
8 3
8 4
9 1
9 2
9 3
9 4
10 1
10 2
10 3
10 4
11 1
11 2
11 3
11 4
12 1
12 2
12 3
12 4
13 1
13 2
13 3
13 4
14 1
14 2
14 3
14 4
15 1
15 2
15 3
15 4
16 1
16 2
16 3
16 4
17 1
17 2
17 3
17 4
18 1
18 2
18 3
18 4
19 1
19 2
19 3
19 4
20 1
20 2
20 3
20 4
21 1
21 2
21 3
21 4
22 1
22 2
22 3
22 4
23 1
23 2
23 3
23 4
24 1
24 2
24 3
24 4
25 1
25 2
25 3
25 4
26 2
26 3
26 4
27 1
27 3
27 4
28 3
28 4
29 1
29 2
29 3
29 4
30 1
30 2
30 3
30 4
31 2
31 3
31 4
32 2
32 3
32 4
33 2
33 3
33 4
34 3
34 4
35 2
35 3
35 4
36 1
36 2
36 3
36 4
37 1
37 2
37 3
37 4
38 1
38 2
38 3
38 4
39 1
39 2
39 3
39 4
40 1
40 2
40 3
40 4
41 1
41 2
41 3
41 4
42 2
42 3
42 4
43 1
43 2
43 3
43 4
44 2
44 3
44 4
45 1
45 2
45 3
45 4
46 1
46 2
46 3
46 4
47 1
47 2
47 3
47 4
48 1
48 2
48 3
48 4
49 1
49 2
49 3
49 4
50 1
50 2
50 3
50 4
51 3
51 4
52 3
52 4
53 3
53 4
54 3
54 4
55 3
55 4
56 2
56 3
56 4
57 1
57 2
57 3
57 4
58 2
58 3
58 4
59 3
59 4
60 3
60 4
61 3
61 4
62 2
62 3
62 4
63 2
63 3
63 4
64 1
64 2
64 3
64 4
65 2
65 3
65 4
66 1
66 2
66 3
66 4
67 1
67 2
67 3
67 4
68 1
68 2
68 3
68 4
69 1
69 2
69 3
69 4
70 1
70 2
70 3
70 4
71 1
71 3
71 4
72 1
72 2
72 3
72 4
73 1
73 2
73 3
73 4
74 1
74 2
74 3
74 4
75 2
75 3
75 4
76 2
76 3
76 4
77 2
77 3
77 4
78 2
78 3
78 4
79 1
79 2
79 3
79 4
80 2
80 3
80 4
81 1
81 2
81 3
81 4
82 1
82 2
82 3
82 4
83 1
83 2
83 3
83 4
84 1
84 2
84 3
84 4
85 1
85 2
85 3
85 4
86 1
86 2
86 3
86 4
87 1
87 2
87 3
87 4
88 2
88 3
88 4
89 2
89 3
89 4
90 2
90 3
90 4
**************************************************
Basis set for O
--------------------------------------------------
1 5
1 6
1 7
1 8
1 9
1 10
1 11
2 5
2 6
2 7
2 8
2 9
2 10
2 11
3 5
3 6
3 7
3 8
3 9
3 10
3 11
4 5
4 6
4 7
4 8
4 9
4 10
4 11
5 5
5 6
5 7
5 8
5 9
5 10
5 11
6 5
6 6
6 7
6 8
6 9
6 10
90 11
7 5
7 6
7 7
7 8
7 9
7 10
7 11
8 5
8 6
8 7
8 8
8 9
8 10
8 11
9 5
9 6
9 7
9 8
9 9
9 10
9 11
10 5
10 6
10 7
10 8
10 9
10 10
10 11
11 5
11 6
11 7
11 8
11 9
11 10
11 11
12 5
12 6
12 7
12 8
12 9
12 10
12 11
13 5
13 6
13 7
13 8
13 9
13 10
13 11
14 5
14 6
14 7
14 8
14 9
14 10
14 11
15 5
15 6
15 7
15 8
15 9
15 10
15 11
16 5
16 6
16 7
16 8
16 9
16 10
16 11
17 5
17 6
17 7
17 8
17 9
17 10
17 11
18 5
18 6
18 7
18 8
18 9
18 10
18 11
19 5
19 6
19 7
19 8
19 9
19 10
19 11
20 5
20 6
20 7
20 8
20 9
20 10
20 11
21 5
21 6
21 7
21 8
21 9
21 10
21 11
22 5
22 6
22 7
22 8
22 9
22 10
22 11
23 5
23 6
23 7
23 8
23 9
23 10
23 11
24 5
24 6
24 7
24 8
24 9
24 10
24 11
25 5
25 6
25 7
25 8
25 9
25 10
25 11
26 5
26 6
26 8
26 9
27 5
27 6
27 7
27 8
27 9
27 11
28 5
28 6
28 8
28 9
28 10
28 11
29 5
29 6
29 7
29 8
29 9
29 10
29 11
30 5
30 6
30 7
30 8
30 9
30 10
30 11
31 5
31 6
31 7
31 8
31 9
31 11
32 5
32 6
32 8
32 9
33 5
33 6
33 7
33 8
33 9
33 11
34 5
34 6
34 8
34 9
35 5
35 6
35 7
35 8
35 9
36 5
36 6
36 7
36 8
36 9
36 10
36 11
37 5
37 6
37 7
37 8
37 9
37 10
37 11
38 5
38 6
38 7
38 8
38 9
38 10
38 11
39 5
39 6
39 7
39 8
39 9
39 10
39 11
40 5
40 6
40 7
40 8
40 9
40 10
40 11
41 5
41 6
41 7
41 8
41 9
41 11
42 5
42 6
42 8
42 9
43 5
43 6
43 7
43 8
43 9
43 10
43 11
44 5
44 6
44 8
44 9
44 10
44 11
45 5
45 6
45 7
45 8
45 9
45 10
45 11
46 5
46 6
46 7
46 8
46 9
46 10
46 11
47 5
47 6
47 7
47 8
47 9
47 11
48 5
48 6
48 7
48 8
48 9
48 10
48 11
49 5
49 6
49 7
49 8
49 9
49 10
49 11
50 5
50 6
50 7
50 8
50 9
50 10
50 11
51 5
51 6
51 8
51 9
52 5
52 8
52 9
52 11
53 5
53 6
53 8
53 9
53 11
54 5
54 6
54 8
54 9
55 5
55 6
55 8
55 9
56 5
56 6
56 7
56 8
56 9
57 5
57 6
57 7
57 8
57 9
57 10
57 11
58 6
58 8
58 9
58 11
59 5
59 6
59 8
59 9
60 5
60 6
60 8
60 9
61 5
61 6
61 8
61 9
62 5
62 6
62 7
62 8
62 9
62 11
63 5
63 6
63 8
63 9
63 10
63 11
64 5
64 6
64 8
64 9
64 10
64 11
65 6
65 8
65 9
65 11
66 5
66 6
66 7
66 8
66 9
66 10
66 11
67 5
67 6
67 7
67 8
67 9
67 10
67 11
68 5
68 6
68 7
68 8
68 9
68 10
68 11
69 5
69 6
69 7
69 8
69 9
69 10
69 11
70 5
70 6
70 7
70 8
70 9
70 10
70 11
71 5
71 6
71 7
71 8
71 9
71 11
72 5
72 6
72 7
72 8
72 9
72 10
72 11
73 5
73 6
73 7
73 8
73 9
73 11
74 5
74 6
74 7
74 8
74 9
74 10
74 11
75 6
75 8
75 9
75 10
75 11
76 5
76 6
76 8
76 9
76 11
77 5
77 6
77 8
77 9
77 11
78 5
78 6
78 8
78 9
78 11
79 5
79 6
79 7
79 8
79 9
79 10
79 11
80 5
80 6
80 8
80 9
80 11
81 5
81 6
81 7
81 8
81 9
81 10
81 11
82 5
82 6
82 7
82 8
82 9
82 10
82 11
83 5
83 6
83 7
83 8
83 9
83 10
83 11
84 5
84 6
84 7
84 8
84 9
84 10
84 11
85 5
85 6
85 7
85 8
85 9
85 10
85 11
86 5
86 6
86 7
86 8
86 9
86 10
86 11
87 5
87 6
87 7
87 8
87 9
87 10
87 11
88 5
88 6
88 7
88 8
88 9
89 5
89 6
89 7
89 8
89 9
90 5
90 6
90 7
90 8
90 9
90 10
**************************************************
Basis set for C
--------------------------------------------------
1 12
2 12
3 12
4 12
5 12
6 12
7 12
8 12
9 12
10 12
11 12
12 12
13 12
14 12
15 12
16 12
17 12
18 12
19 12
20 12
21 12
22 12
23 12
24 12
25 12
26 12
27 12
28 12
29 12
30 12
31 12
32 12
33 12
34 12
35 12
36 12
37 12
38 12
39 12
40 12
41 12
42 12
43 12
44 12
45 12
46 12
47 12
48 12
49 12
50 12
51 12
52 12
53 12
54 12
55 12
56 12
57 12
58 12
59 12
60 12
61 12
62 12
63 12
64 12
65 12
66 12
67 12
68 12
69 12
70 12
71 12
72 12
73 12
74 12
75 12
76 12
77 12
78 12
79 12
80 12
81 12
82 12
83 12
84 12
85 12
86 12
87 12
88 12
89 12
90 12
**************************************************
Basis set for H
--------------------------------------------------
1 13
1 14
2 13
2 14
3 13
3 14
4 13
4 14
5 13
5 14
6 13
6 14
7 13
7 14
8 13
8 14
9 13
9 14
10 13
10 14
11 13
11 14
12 13
12 14
13 13
13 14
14 13
14 14
15 13
15 14
16 13
16 14
17 13
17 14
18 13
18 14
19 13
19 14
20 13
20 14
21 13
21 14
22 13
22 14
23 13
23 14
24 13
24 14
25 13
25 14
26 13
26 14
27 13
27 14
28 13
28 14
29 13
29 14
30 13
30 14
31 13
31 14
32 13
32 14
33 13
33 14
34 13
34 14
35 13
35 14
36 13
36 14
37 13
37 14
38 13
38 14
39 13
39 14
40 13
40 14
41 13
41 14
42 13
42 14
43 13
43 14
44 13
44 14
45 13
45 14
46 13
46 14
47 13
47 14
48 13
48 14
49 13
49 14
50 13
50 14
51 13
51 14
52 13
52 14
53 13
53 14
54 13
54 14
55 13
55 14
56 13
56 14
57 13
57 14
58 13
58 14
59 13
59 14
60 13
60 14
61 13
61 14
62 13
62 14
63 13
63 14
64 13
64 14
65 13
65 14
66 13
66 14
67 13
67 14
68 13
68 14
69 13
69 14
70 13
70 14
71 13
71 14
72 13
72 14
73 13
73 14
74 13
74 14
75 13
75 14
76 13
76 14
77 13
77 14
78 13
78 14
79 13
79 14
80 13
80 14
81 13
81 14
82 13
82 14
83 13
83 14
84 13
84 14
85 13
85 14
86 13
86 14
87 13
87 14
88 13
88 14
89 13
89 14
90 13
90 14
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97170000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 4.97170000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 6.92230000000000
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69425284354600 1.78740226672700 6.81206341084502
4.18806238609500 1.07772207107801 5.11266568859198
0.921571712950006 4.26803148455699 1.59547274779202
3.43812404856400 3.55380103991698 3.35394191709499
1.90082081363799 0.902800413279007 1.51364403182302
4.47858248238702 1.99099865172898 3.51995064667401
0.667760611061001 3.42693578460099 6.89086908918100
3.10657027490698 4.45917162322798 4.95239776084902
4.23826228731599 4.75742455254900 2.25918674828000
3.41461635945401 2.26697100693398 6.28448246225801
0.908960548447014 0.563542443585005 5.67398869629898
1.85322861878399 2.96455769148400 2.57020430281999
2.14407023491502 2.20977423343499 1.84892611688399
1.20990714482800 2.50610420863001 3.30458446441200
==================================================
Total energy (eV)
--------------------------------------------------
-91.6834731818844
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.686049672988119E-002 0.257484727493298 -0.801340568477584
6.400179486394700E-002 -0.290821982626682 -0.408150914064568
-1.23505131422775 0.644498976219322 -0.957491452311691
1.09690229851942 1.02444900526364 0.642181540657865
-2.88646390813743 -4.24274584901119 -4.79394558386833
-2.83298947279831 1.25657316126946 3.69061350796446
2.84962024362235 -2.41584848578081 2.80960882533870
3.56575783380535 2.16886870477478 -2.88914778099077
2.43771603217457 -3.69302586720758 0.441190539692760
-2.45180173900277 -4.07017377520246 -1.08139013749383
-2.19628879849011 4.46021103358865 1.00216801245338
1.26119907427074 4.54079765070746 1.24626807305742
0.612103315201543 0.680986122084726 0.889819921065402
-0.240644060368018 -0.316312022730718 0.204117599547935
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-245.373191588659 -260.330182888282 -244.435391252390
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.49034522913043 -1.84337989110325 26.1038342332208
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97300878744836 -1.407673884630978E-003 -4.962875281612441E-005
0.000000000000000E+000 4.97010631819049 1.662317714645420E-004
0.000000000000000E+000 0.000000000000000E+000 6.92195901412558
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69411320488990 1.78836211008084 6.81357745717582
4.17845766873501 1.08051653347092 5.10393497545272
0.922068874360283 4.27591473678121 1.59140408817187
3.43555210299241 3.55815247709835 3.34703309792341
1.90378438359418 0.903246961162767 1.52052241304840
4.50370515682766 1.98626626050101 3.51589386910540
0.673940484325457 3.41769945968446 6.90451942672344
3.10740191142745 4.46678521086869 4.95053783399887
4.24689813265554 4.74941427134667 2.24012361443695
3.41371025034377 2.26597896643685 6.27905535752547
0.885235194112719 0.584211883611244 5.66969404804571
1.85172694432585 2.94498678918949 2.55965276456113
2.12001033446147 2.25830569543187 1.95273603700882
1.23340737944785 2.48762713278482 3.23018250247685
==================================================
Total energy (eV)
--------------------------------------------------
-91.3971104256657
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-8.756841324987354E-002 0.245788249795442 -0.557187600933833
0.253918454531907 -0.198539388127259 -0.354118924292836
-1.05646594881133 0.563340468061699 -1.02923657072417
1.24053925673200 0.881168366001640 0.725268235542929
-2.96819416656013 -4.32155211543225 -4.88309957919331
-3.12777304456767 1.32708804292641 3.65493878422256
2.83046083730158 -2.31728678648468 2.65469233450547
3.48991720475011 2.13368449792430 -2.99752111322560
2.27771641014194 -3.63845470514344 0.589148477803047
-2.52286171954200 -4.03185809658039 -1.08585753218037
-1.98200359736057 4.22367840331919 1.09440290281758
0.979722888709347 9.67898214792639 3.60134315168333
2.32739307707772 -3.43707985203461 -3.43269999724491
-1.66442287418404 -1.09923894817348 2.01061954771056
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-237.297849227850 -237.312102463604 -215.170377751507
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.379169952855874 19.0518976014188 7.07225464031059
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97366186690856 -2.471020717133398E-003 -8.727018247312198E-005
0.000000000000000E+000 4.96836029063191 3.951440307093207E-004
0.000000000000000E+000 1.305368023233866E-017 6.92132070796028
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69697713945812 1.78945792646715 6.81365759370165
4.17470536184314 1.08419379820467 5.08903921627718
0.918563143648926 4.28491858074150 1.58724406227389
3.42844272012839 3.56854178038147 3.33783796433113
1.89941344390569 0.891665588453148 1.51368213808035
4.51708039106958 1.98422964768852 3.51568638027964
0.685482755865540 3.40325781541112 6.91987478971903
3.12381493522346 4.48354391584142 4.94452674152805
4.26723937651437 4.74370048980935 2.23197952543245
3.40091121128313 2.25331719090808 6.26348942693987
0.858882357294836 0.609753097949076 5.67941693554168
1.86228608906116 2.95670740075395 2.55735496285249
2.21017450263449 2.17334397212569 1.87599930947683
1.20301595014034 2.44976969171048 3.22754103157281
==================================================
Total energy (eV)
--------------------------------------------------
-92.4114455719168
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.310082703781873 0.486047009229218 -0.840804259182382
0.273265127919117 -0.189109085654788 -0.207419681327444
-0.839106076926583 -6.636243301655177E-002 -0.886064307041896
1.39726894429382 0.833774804333441 0.828855232662591
-2.89097405459285 -4.17662744183592 -4.82815839901585
-3.23773093673700 1.32537250880920 3.60318790599789
2.68824949320743 -2.19675119488130 2.40980304589555
3.37944587088680 2.10390115151514 -2.99220243680151
2.03695745526985 -3.48230757441946 0.600768693445830
-2.51070783860761 -3.87798523601783 -0.994806640967092
-1.70268366018917 3.96968215576714 1.11131037877629
1.54332296359096 4.54643836709124 0.748412912322555
0.586305095183767 1.04328979631039 0.784702381771068
-0.424676089461140 -0.309361281790268 0.656586291414224
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-242.818671641572 -259.912695862423 -238.260631125050
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.57407169672551 -1.46350050830176 28.5316575412628
**************************************************
Configuration num. 4
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97437419575748 -3.255636952363319E-003 -3.732656311287767E-004
-3.428252945648364E-016 4.96679642155488 4.012231948675837E-004
1.457726897076162E-020 3.343831146861716E-017 6.92037458932530
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69728217174980 1.79310309149247 6.81338555694143
4.17502057623251 1.08719980504182 5.07553072554458
0.910753290833038 4.29176554059767 1.58263837841729
3.42872508937670 3.58234459891675 3.32740727616460
1.88962614300657 0.872146734727533 1.50460917586591
4.52162730512061 1.97856660146979 3.51827317876755
0.702545941278153 3.38588400826641 2.104842025205654E-002
3.14956428367371 4.50122712838925 4.93241501859298
4.29103072174248 4.73270978550919 2.22120269362601
3.39744724023078 2.22241715004010 6.24711863452018
0.834513378200857 0.646642122361804 5.68418082716542
1.87376639828833 2.97918598268964 2.55456499717542
2.27634819970254 2.11232182920421 1.79186837555090
1.16617139638151 2.40119116898255 3.26461907871921
==================================================
Total energy (eV)
--------------------------------------------------
-93.0267723174748
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.456990169872950 0.620412958747655 -1.04663417576786
0.221483166568966 -0.193622738234285 -8.766135640740105E-002
-0.483387915702842 -0.593458704118598 -0.685098354885616
1.42749196217408 0.733964834582180 0.847640888793816
-2.71532869421846 -3.64282914326071 -4.69220302402318
-3.17891420991104 1.34489558640051 3.47204284229499
2.49129236299954 -2.05001089163160 2.04553744221985
3.22294798399031 1.98302313375241 -2.95867750815875
1.70622612429245 -3.24042491025069 0.640159468863759
-2.57871816012532 -3.54610708188215 -0.853388235771296
-1.36014533309325 3.60225358804362 1.14498499909321
0.818913420254926 1.54176025282862 0.530567699198263
-0.189962478663894 2.57691386666950 2.58416550956904
1.06101078628796 0.868096290459388 -0.943726366449757
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-245.250899656207 -269.729064270894 -251.033027276436
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.1889470957190 -7.68890661852400 46.9455750547828
**************************************************
Configuration num. 5
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97524194562317 -4.531390489781912E-003 -3.773983700099649E-004
4.905277156606877E-020 4.96492600995174 5.156683917267646E-004
-3.789954572309255E-019 4.210686217614467E-017 6.91909836528110
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69268176403417 1.79616128728466 6.81744587209641
4.17762995360349 1.08764808320752 5.06438167123012
0.897559658629558 4.29036099533285 1.58000773630464
3.43628447221240 3.59978217220521 3.32005147290173
1.87404536896778 0.844147994236995 1.48228341064553
4.51195032676419 1.97846514190888 3.52784059112130
0.722650392231797 3.36339403612191 4.672293407551035E-002
3.18337143189527 4.51312905297518 4.91692351031409
4.31398380429835 4.72102834297223 2.21609815805755
3.39236565773225 2.18741102254079 6.22312957660168
0.815796703652320 0.694158746426074 5.68475056797568
1.88232666398480 3.00096829460972 2.54787496837192
2.30852691329093 2.16955367786482 1.81793366977208
1.17911414272087 2.35959842425689 3.27408877620654
==================================================
Total energy (eV)
--------------------------------------------------
-94.2333823027393
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.409352101058703 0.403248794354262 -0.969281296136310
0.145308239314357 -4.563184744596222E-002 -2.169372742811906E-002
-1.270477239826885E-002 -0.542548807551407 -0.871378400465788
1.47000368429255 0.544111765324022 1.10607693050078
-2.56702232551399 -2.90807931627869 -4.31629419743621
-3.01564387493681 1.42240379556540 3.17832874744059
2.28441106243336 -1.87505098471795 1.72910532166078
2.99765739052790 1.81068299423834 -2.96846950646212
1.33238640113335 -3.05271757918372 0.710150967530861
-2.69350309070286 -3.14797409082327 -0.575935787683526
-1.08364427209298 3.11195808323517 1.11823410531002
0.418461237769138 0.668669115592376 1.21210911298021
-0.237855092557325 2.17608652767583 2.01604360870249
1.36911456313459 1.44190618287533 -1.34812787187945
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-236.516173420294 -269.962285072058 -242.747607131373
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
6.11295273117491 1.04793696430518 50.7078209796255
**************************************************
Configuration num. 6
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97599303932578 -5.343020028022834E-003 -4.118877433191655E-004
4.901556932578931E-020 4.96293797861223 9.057429161871948E-004
-3.497642616308632E-019 2.452759766099987E-016 6.91765903996595
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68862480484857 1.80768377167641 6.81941360546111
4.18152196678209 1.09375035153920 5.06062402817456
0.889278596905644 4.27625044045198 1.57290249590419
3.44712903301954 3.61632924431247 3.31420230694262
1.84835839611993 0.816692730344400 1.45256140232102
4.50464320098101 1.97567381875603 3.54862235743360
0.751974656882185 3.33183910279385 7.965571402111636E-002
3.21935312327060 4.52274330936082 4.89229261684919
4.34156835824951 4.70614917820509 2.21269684208469
3.37825212267075 2.15074326307639 6.19079760923144
0.790987381327848 0.754039117071956 5.68682488158082
1.90254571911946 3.01884431578445 2.54783375476607
2.33642024225971 2.29889834451884 1.92849057954368
1.27116975410762 2.37144381137526 3.25773327851232
==================================================
Total energy (eV)
--------------------------------------------------
-95.7587309243299
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.320894837953539 -0.264927228142101 -0.686913261542287
5.591375759179654E-002 2.131260339779756E-002 -0.215870288879967
0.592723805086028 -1.210483326304357E-003 -0.958868187105196
1.83999010020532 0.583386737490215 1.59512292343171
-2.35956450253926 -2.07548383204079 -3.94267088000521
-2.90347402734350 1.67081657574362 2.68513058732758
2.01909147787783 -1.60660739758849 1.37978918808818
2.73391365770790 1.63095809755672 -2.86566252372881
0.845150420115762 -2.96561299179873 0.782105979141947
-2.84048011949012 -2.59896469877942 -0.122673670723576
-0.676990746333368 2.52310851290580 1.11027727118889
-0.602953761580326 2.66062398221952 2.84726735906964
0.917316171471389 -0.667934383532564 -0.863497931397295
0.718508219497933 1.09290403033616 -0.743186434964071
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-209.923052058866 -249.084368363141 -209.669956564017
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.46122893694571 24.5516864986936 40.9254358825811
**************************************************
Configuration num. 7
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97652126799556 -6.905305107960492E-003 -6.554756114919586E-004
-1.712342008986821E-016 4.96072200702192 1.461168101062652E-003
5.841320110146059E-020 2.886949082434270E-016 6.91563004624799
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68803287080358 1.81782623658164 6.82074118224709
4.18605036592929 1.10039953892217 5.05752035032965
0.886300891447883 4.26886494418636 1.56365434440222
3.45975267194864 3.63366274294519 3.30730362929920
1.81991929127832 0.789549356600100 1.41962429694289
4.47821448922029 1.97664705847032 3.56953554613096
0.783666551649696 3.29837694346125 0.112831613342261
3.25263354862732 4.53773198704686 4.86247172230637
4.37265920301210 4.68826237589749 2.20014113652848
3.35528818269777 2.11674932198439 6.16234628012435
0.758732708215080 0.816013563552273 5.69301560507697
1.91283908398740 3.04221406509496 2.55689261084276
2.39703295690257 2.37966950577810 2.00483522501944
1.36508109168150 2.39287856941370 3.20576208436083
==================================================
Total energy (eV)
--------------------------------------------------
-96.7774682658437
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.246048410310274 -0.785821748381297 -0.688306467259284
-0.261858016156286 0.114584041299415 -0.485815764534978
1.11543437851528 -2.533997175791863E-002 -0.930742062586749
1.97613566075450 0.500468709626288 2.00547190369285
-1.91953252813685 -1.21188304592269 -3.52684193872890
-2.63979634199605 1.92965377111465 2.13794877955183
1.64804258789699 -1.17684724473510 0.982617703981752
2.53377330120338 1.44680582961836 -2.66567865658569
0.170932851846476 -2.76796720224885 0.945332387161443
-2.96277944373148 -2.07109066709099 0.367381182335783
-8.043615421049066E-002 1.91155568315405 1.16372903563800
-0.757868200818745 4.98652153997446 2.83966808798251
2.10721123429268 -2.71886923965460 -2.94411946358181
-0.658291069997426 -0.130533650149186 0.796055484648311
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-172.274394703576 -222.666134254899 -170.868180288738
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.72379054760728 33.0342666292189 26.8998038165941
**************************************************
Configuration num. 8
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97639108488356 -8.405930367712054E-003 -1.090931139765334E-003
-3.423957574591075E-016 4.95869633541848 2.297272545901319E-003
5.839945326641055E-020 3.207002733967956E-016 6.91400241859975
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68953949836934 1.82574377711853 6.82580507587051
4.19338483968028 1.10188364718539 5.05248316399246
0.889181322872258 4.25587475423337 1.55391226454637
3.46691313851129 3.64999738348741 3.30519770368684
1.78610584582477 0.750503481973039 1.38295774610030
4.44663213589834 1.98537632853773 3.59284973327310
0.824581900953837 3.26948917780055 0.143328769197810
3.28921721014623 4.55053433953998 4.82637827052577
4.40011547060696 4.66743489174553 2.18784393366012
3.33348370986276 2.08735913732363 6.12971650776057
0.733224369870206 0.877118517981566 5.70628170379672
1.91830726188240 3.08081082344679 2.56079472399316
2.52808644283627 2.36196612673128 1.92506194400696
1.42660181559482 2.41181014161622 3.16795141476601
==================================================
Total energy (eV)
--------------------------------------------------
-97.8919250714457
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.010778838448509E-002 -1.32382306239723 -0.852930847741872
-0.610160634244159 0.286212247002516 -0.660150272304129
1.27115671057915 -2.728829162059674E-002 -0.910945964807034
2.08843705153738 0.253279779244000 1.90704652712614
-1.35549162143454 -0.361929120114067 -3.22672437673281
-2.29629939403984 2.08882207156097 1.57935477347919
1.08766381529769 -0.703492503822874 0.542912651460864
2.29482229352946 1.28526632674191 -2.30673199923033
-0.457562711281080 -2.55133230307584 1.13664844592010
-3.08585083213397 -1.63537902903453 0.879826969247498
0.421811720028192 1.29390034851148 1.10057279120389
2.78621285221103 1.94760307210997 -1.11152063329875
-0.599311092988398 0.818745413509977 0.258032318007983
-1.45176641020915 -1.37162806616365 1.66299880939718
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-152.372807887631 -210.495907611957 -154.169998693308
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.4024526159662 13.3204487856133 40.7904488216941
**************************************************
Configuration num. 9
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97621041300498 -9.957857879493598E-003 -1.780564641753549E-003
-3.422126306148400E-016 4.95604107808672 3.357672824902171E-003
-4.078421371003318E-019 1.891811728126713E-016 6.91303235674765
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.69469150057229 1.82977493489486 6.82871583850457
4.20170118476760 1.10011705146266 5.03991574792715
0.891178842731391 4.23785548439248 1.54205209140244
3.47699004776223 3.66332765167251 3.30771564060885
1.75100567540429 0.712439577330085 1.34618934134344
4.41680060616866 2.00005027066355 3.62462637420707
0.863409913709426 3.24390323687029 0.176937709698629
3.32834610169015 4.56091903729727 4.79805228791144
4.42509300015787 4.64241086288735 2.17544690428877
3.30129851789904 2.05754609331186 6.10066905296728
0.714396624917915 0.939075788034074 5.72670090308887
1.93618352257822 3.11854700629358 2.55112400757572
2.63775628887898 2.33231700670258 1.85353190625116
1.44067426105594 2.36956698786061 3.22179684634300
==================================================
Total energy (eV)
--------------------------------------------------
-98.4639505258947
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.108994979055612 -1.86957814428847 -0.809776304901577
-0.927397632524551 0.526929102406215 -0.272169288726594
1.42285614429254 5.059779846823790E-002 -0.836119046810222
2.14898898463307 -2.975031105190776E-002 1.54273460090563
-0.771165468221007 0.481245490610099 -3.00170777926521
-1.92253220494785 2.20763191191076 0.884264051915291
0.482811194981984 -0.296679130725647 -1.447020178109885E-002
2.04776895422155 1.09434666982077 -1.98471425474852
-1.04305219951524 -2.29671689538949 1.43503231079128
-2.93903368985092 -1.33559783248616 1.15057219989655
0.574782502147967 0.678461248369825 0.760595559891185
2.40157059573966 -1.89877298858581 8.463982250627174E-002
-1.70900041412565 1.99845396047438 1.52366433283152
9.812833632245714E-002 0.695945373798160 -0.461962563928943
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-133.894715869856 -198.529627257761 -141.179001310505
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
10.4411932763597 22.7087916889363 59.8899867001877
**************************************************
Configuration num. 10
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97562484895425 -1.208087544379570E-002 -2.030255955815068E-003
-5.130600766942877E-016 4.95332956252152 4.786812631111990E-003
8.741704384190501E-019 1.589823203748804E-016 6.91237829020739
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70535933642215 1.83196695431572 6.82451981857203
4.20717730935124 1.09627035493948 5.02721209988673
0.892662231924895 4.22947993478141 1.52735380337013
3.48811319788434 3.66854302907892 3.31106657483720
1.72211362145181 0.679643793422879 1.30556506515320
4.37966523396684 2.01017391669779 3.65673433182587
0.907083838285369 3.21416133160186 0.213319808430889
3.36162344103560 4.56925632021962 4.77773961576680
4.44088733138611 4.61868642991286 2.16640795215777
3.26728442318934 2.03047084663274 6.08063849719040
0.686762439395855 0.998334972363412 5.74277943087087
1.96405678015760 3.14838354300847 2.54509856147483
2.73466413827646 2.37922745456829 1.85904393817954
1.48173523655225 2.38610131602127 3.27270522130076
==================================================
Total energy (eV)
--------------------------------------------------
-98.8397324741154
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.229133669364630 -2.62025453934606 -0.704995067010915
-1.38532478765285 0.718206249307815 0.235860375362872
1.62988516203453 -0.112875833484154 -0.444509537769807
2.31312191252133 -5.970282210336481E-002 1.44979888449678
-0.183029223871251 1.42804936794731 -2.83212023967780
-1.54172973678490 2.49646885554996 6.072536879406425E-002
-0.137209456801583 0.247155902434740 -0.493257636992789
1.83509735206237 0.863527139318529 -1.71371616792338
-1.38726538865470 -2.12214584355185 1.62617417496774
-2.61697440320111 -1.12904830197856 1.22937586134327
0.907365259727894 0.133209160276645 0.535703558304403
2.00204833795912 -2.80803441817485 0.819837010333530
-2.13540408952326 1.82096405302425 1.43851303131408
0.442653361966094 1.14841080469166 -1.20966516336721
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-104.373807123729 -166.384191333530 -112.300887110118
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.3866037270323 33.4269572187915 66.2941629501930
**************************************************
Configuration num. 11
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
2.000000000000000E-003
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97448054218453 -1.474742309159243E-002 -2.404139598616152E-003
-3.418147408128017E-016 4.94998067307260 6.060890728716223E-003
-7.571699955621970E-019 -4.655530371450787E-016 6.91173174113961
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.71546891172919 1.82985788022923 6.82293328985376
4.21538318251269 1.08946875462402 5.01619907540572
0.895735878075726 4.22097573475610 1.51609548735915
3.50386656223967 3.67423603357933 3.30966890381328
1.68786505129021 0.640987212859044 1.27048940207586
4.34091414602520 2.02235680899928 3.68395421787082
0.948052466158147 3.18562248347401 0.242722792333855
3.39740935121079 4.57340286991189 4.75698035839634
4.44370530533019 4.59066629435551 2.15937361216125
3.23412680086600 2.00482340577503 6.06027104620300
0.657887133934850 1.05084663407512 5.75485646896974
1.99923936730775 3.16493122304686 2.54639351676772
2.77006068588381 2.49459743459308 1.89228208479369
1.49737880035882 2.43981095630846 3.28754773225941
==================================================
Total energy (eV)
--------------------------------------------------
-99.2767247541774
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.263114572288542 -3.44017295254087 -0.820758209385900
-2.00138829492503 0.956058556071419 0.538482597681119
1.55719418486440 -0.759297691130355 0.231461781880566
2.39491505645229 -0.115489573837927 1.71453524499312
0.614693830995034 2.79805994945476 -2.83412488302251
-1.14672965978261 2.72909578850974 -0.685051411222890
-0.684393343257736 0.830622548583114 -0.717737643183086
1.63647331621621 0.658900078684123 -1.41902600304009
-1.34099876766804 -1.96517165569462 1.55581327191878
-2.24725651554373 -0.999800714946697 1.31019096443115
1.43948722452807 -0.301490108571574 0.531669218198980
0.943314880425614 -2.02384233605300 1.02300255202140
-1.96339744489298 0.821934041964423 0.794150494875050
0.534937614858701 0.800286466643558 -1.22112806443277
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.9206441288683 -116.912649273357 -76.6206801436029
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
18.5550440528026 43.6373213229543 65.7118670905495
**************************************************
Configuration num. 12
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.355978362591324
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97075569979390 -3.123061635639921E-002 -3.643935900410464E-003
-5.102982909046213E-016 4.92922717134693 1.356232931118648E-002
1.274105999991665E-017 1.215834215601476E-015 6.90888454861514
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81549798763786 1.69379847134366 6.84541933164751
4.23679980626901 1.05710439269973 4.95706062878698
0.929164912697626 4.15620926057517 1.44800333662690
3.65146746559887 3.73709524103881 3.35719113194368
1.60918681055902 0.619707813241892 0.978405051045761
4.19884947519419 2.14866832895523 3.80023741198249
1.05694821436745 3.03306682382540 0.348643018518710
3.57284680062048 4.53369002687665 4.60064025480101
4.42197425806762 4.34346426837206 2.12927036909617
3.03010567246485 1.90368122162200 5.92998916202963
0.583934306856717 1.25234227717852 5.83605003232707
2.10977870534615 3.22840178045579 2.62753513364660
2.81436543905297 2.63087583003759 2.23441417099829
1.82222999015277 2.31277627913780 3.20430809173629
==================================================
Total energy (eV)
--------------------------------------------------
-97.6599674619943
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.34378957147420 2.01457430185091 -3.50834301506964
-1.38852472967738 3.15693970606054 2.71045687808678
2.12938960294558 -1.27416629739748 2.48067679684340
-1.42601722550891 -6.58065855474759 -2.74045440243789
0.337352416852112 -3.26704321039455 4.06683206005605
0.719186148226262 1.19619577290215 -2.01839478685194
-0.873193722198532 1.55908907882619 -1.16675106148828
1.15809659129502 5.05551557116676 6.04129237036029
2.44459003836332 1.19586321014046 -1.99848827326126
3.27009090819127 -1.18433065621809 -0.839592357871790
-0.923015629395140 -2.15915955580855 -2.08075120294686
-3.07617971459437 1.72552768269424 2.71801532935431
2.20155546424674 -2.59261325777847 -4.06346687169226
-1.23931651600859 1.13610025005622 0.394842435380802
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
56.5832296246882 69.8772381202691 215.600028761879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
40.0424336630131 60.1003775254515 -17.7733787417298
**************************************************
Configuration num. 13
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.339406315383296
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.97020282935734 -3.925796971410055E-002 -3.752088137569189E-003
-4.073163098692769E-015 4.92097614992127 2.054308875952855E-002
3.043499496599364E-017 1.354973324334084E-015 6.91135445736204
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.83560416763432 1.66327768914208 6.77729051397759
4.23897277994093 1.05610797390658 4.97428151278115
0.970058283349096 4.08537495153083 1.45077753937318
3.67945513544762 3.72125610300415 3.38213980242071
1.63799363112748 0.635649731477075 0.965310013638662
4.14246024434081 2.23114210961487 3.79934538475787
1.02802237337569 3.03050545647886 0.286555944944107
3.61443512597656 4.55608738507819 4.68501869872882
4.44769276029438 4.29386045450791 2.07470064831992
3.04907465083132 1.88902361245193 5.83291698621853
0.563086394483520 1.24565693066363 5.78201588166383
2.12952728539758 3.27540846981793 2.67491233324869
2.86687230182430 2.54583361163783 1.70015946056657
1.76894522059381 2.35037297984054 3.32808811550932
==================================================
Total energy (eV)
--------------------------------------------------
-98.1513772235871
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.75205885999576 2.52844107076804 -2.76349583320790
-2.16531952217002 4.90435121660026 -5.029478056249038E-002
1.68124080727834 0.926555360842583 1.93179891024491
-0.599263988641911 -3.24244752000000 -2.42677920158707
-1.423977819514655E-002 -3.98689492043098 3.60257122900080
2.16920767422725 -2.05215937273725 -0.328883976280957
1.727512542863080E-002 0.464533030617162 -1.33715466649937
0.463665914283055 1.44805261519870 1.89259033330024
1.46709803401122 1.01693458060725 -0.332960878662067
1.29714767085049 -0.696346747419438 0.811929165606805
1.79953788147829 -1.69579124224240 -0.502608503431709
-0.534174485081214 -3.47024367846094 -1.90593449447291
-1.90412136946097 1.87787175005161 2.79498388078102
7.528368711298200E-002 1.97131849922210 -1.38455115982177
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
76.8054382691538 37.0843449151415 102.755566882515
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
39.2273653977058 34.8521875576505 52.5473957548807
**************************************************
Configuration num. 14
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.335891125340185
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98033579229321 -5.865572566628831E-002 5.921059105811282E-003
-5.755881050948637E-015 4.90775984384511 4.179663989968380E-002
3.982302584231431E-017 1.501514685680901E-015 6.92246450475778
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70512721623205 1.62555447765263 6.66394001502920
4.22974864321737 1.13693322399208 4.96475673792527
1.07565486032644 4.01626577097303 1.53142953386036
3.68292183324130 3.60446597951363 3.37133520370177
1.72594060470003 0.583167685383998 1.13521552293590
4.26521433601201 2.13538261468655 3.78782597616705
1.11872948758377 3.11911864666659 0.147650477174728
3.75148876678340 4.54544797290242 4.72313929999980
4.51465596024352 4.26193610392218 2.10772169545459
3.11345770585832 1.89264933834002 5.92522552488084
0.673439908538214 1.21567485975921 5.64827998734276
1.93341022282878 3.13896235570832 2.67449627024123
2.66437636905038 2.54052882230313 2.36463719966973
1.45388057368585 2.73283434919894 3.48438381805880
==================================================
Total energy (eV)
--------------------------------------------------
-99.5998626797432
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.14379985023842 1.26243107393248 4.93317974242117
-1.50897716933104 -0.197067323942642 2.80525624908501
-1.51195940210972 2.15140079094177 -3.00252645729840
-1.30828584433097 1.17807259774188 -0.199114811449787
4.615152292203416E-003 1.31051172525519 -2.18672378254388
0.459308261217673 1.67978266400681 -3.08263986803191
4.518415662512479E-002 0.112064216613034 0.546520218349834
6.138091467748178E-002 -0.559434586170321 -0.832564115144124
0.231037248130517 -0.622271854545035 0.367085791514696
0.473532418069345 -1.00537451467650 0.727470913695482
-2.32126167262123 -2.60019833681573 -3.10991559292203
2.81180440124407 2.80783423311997 3.92757702110542
1.67087338475660 -4.22387808129775 -2.78594750272395
-1.26741805141794 -1.29995258954390 1.88848370360371
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
65.6439917016391 48.7125285241546 88.2574786002403
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.00464047174948 10.5574355223991 59.5162004526536
**************************************************
Configuration num. 15
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.335891125340185
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.99884294639002 -7.350048429264590E-002 3.019141361927993E-002
-5.921073270586192E-015 4.90490458703807 6.255763909653615E-002
9.234128814618412E-017 3.351537628620683E-015 6.92810862194490
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68950770179490 1.60987400539397 6.71832553146799
4.18067323025703 1.18072004818291 4.99704749696643
1.09965914982059 4.07982454136346 1.50761941464569
3.71067149594675 3.55551112494038 3.31344888706097
1.65911895927266 0.721768778733201 1.14537603393440
4.33272740228199 2.12216542703350 3.72384719484757
1.03602161755357 3.18299631706087 0.185663511146911
3.84662361198399 4.56969037849965 4.57732317540920
4.60398140103815 4.33108859909767 2.17321430386250
3.22114352527311 1.84378214630827 6.14588033827068
0.722645589865254 1.12054380883540 5.44760039175625
2.00725857698753 3.12655919177649 2.75374685733077
2.08327388901344 2.12370171870968 2.49284780609828
1.44115864922377 3.71159918627178 3.63215379991269
==================================================
Total energy (eV)
--------------------------------------------------
-100.740082945851
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.40102759691936 2.44430992879872 -1.06460870125701
0.681383406965617 -1.00901839821944 0.264215067093725
-0.338254752188409 0.553802245561333 0.710376514305971
-0.292671704527687 0.908012448068614 -1.08259050763910
8.685815793049385E-002 -0.716192131998538 -0.785206649116381
-0.103120715609502 0.382717657952892 -0.685097013645554
0.887249083151678 -2.33622807540393 -1.67442181165279
-1.08862877762736 0.317332691927652 0.834427556085649
0.348951119247887 -0.574646379926706 -0.718288180915960
-0.671357158037973 -0.767633212353709 9.982440506776315E-002
1.68361510715047 6.795322958430086E-002 2.19259110467536
0.330591750622262 5.29106284014219 2.21692502604237
-0.900575287600979 -2.08089880127361 0.502946387050542
0.783370086439034 -2.48809740433968 -0.812209114409123
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-13.1494013004242 -21.3763499607794 9.63134588500473
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
23.0059083531752 -39.8019494714963 24.5451492652153
**************************************************
Configuration num. 16
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02256553232656 -8.749400350512306E-002 6.404014574887353E-002
-9.331035041559365E-015 4.90389410409419 7.617517179488523E-002
-5.100498159202900E-017 3.388343739936643E-015 6.93731246397678
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.66938772958910 1.71486322999031 6.76685756249414
4.27545587590969 1.13023495797255 5.10385797480315
1.12292875773534 4.07422067861689 1.50117662669435
3.72619773582445 3.53050880677448 3.35344526871472
1.58243265143752 0.719541624316874 1.20753372380495
4.59183814756852 2.17762627326954 3.81546989793886
1.04156417442124 3.09732608639543 0.202056371944772
3.86912686074755 4.59568817202623 4.68609912824374
4.62502088431107 4.33914336317983 2.17689785983031
3.23853343172390 1.75694346183106 6.31935225990253
0.743503655890969 1.00483986814884 5.57564301232632
2.08784915846037 3.33653863174422 2.85877902528118
1.64827092314137 2.32142514275302 2.88136265921546
1.47049095530531 3.73351381382344 3.83415917041587
==================================================
Total energy (eV)
--------------------------------------------------
-100.812535597524
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.408383576789623 -4.00312925156364 3.533942445418387E-002
-0.480072931631666 1.77561892342756 -5.121427276442257E-002
-1.22648032067278 1.79368438737792 1.49311683315457
3.81853197799930 1.80121514510450 0.593088214819657
0.784737108478176 0.928768693552081 -2.20121979552295
-2.00640708226083 7.219901755277168E-002 0.817749975366897
-0.367602270366385 2.07278845508665 0.234089448726652
-1.45558480303723 -1.90322393522591 -1.27605693442186
-0.259619436029486 -1.84544260239576 0.147826893872280
0.881025263356978 -0.414631708005147 -1.72248008538007
1.86259838842777 0.635938527775693 1.79793181511417
-4.00449117615368 -0.294084296014291 2.12984296909471
0.672415966082637 -0.185521650154727 -5.342402550676224E-002
1.38654026576780 -0.423834962988109 -1.94428175219218
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.96680927041311 -3.02665243937057 -89.5340015439192
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.3409100978604 -5.87723109673799 51.5434221158497
**************************************************
Configuration num. 17
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04695097734561 -0.104739933893763 9.934199698164596E-002
-1.103148965686408E-014 4.89780929555392 9.040316907256946E-002
7.793058093650805E-017 8.658421555244814E-015 6.95564541424841
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.70946654140541 1.54019642531363 6.82116343923761
4.35659709044188 1.21375076724140 5.19239029625105
1.11737370382602 4.07822707419743 1.61074521828701
3.77245093561557 3.53554371308700 3.55170210082622
1.50100165590984 0.746787392909379 1.19204664875326
4.72031583096688 2.20305262284863 4.05356712127058
1.06046069856548 3.16309392005219 0.179520289279981
3.89914199767018 4.54381984944790 4.84313762156731
4.63017917557158 4.12408901935828 2.23402881268452
3.38138191379441 1.76381487176205 6.37148642398614
0.824827571814526 0.985292945155827 5.78898856345749
2.13180647213423 3.24932200409079 2.97921300793706
1.70348095072306 2.27639107718730 2.82866840491791
1.54790810033768 3.55340419741214 3.93795200106497
==================================================
Total energy (eV)
--------------------------------------------------
-100.116161694228
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
4.61514856230082 6.60025446425202 2.88792950355727
0.794294205834206 -3.98814646218889 2.75794791319889
0.107570040746172 -0.909620873825392 -0.973195603968446
2.85165135684116 0.538739859040626 -0.946483702979813
0.862889184332443 -1.53761311520183 2.13880295525115
-1.46341781969570 1.93759681809831 -2.12437699546176
1.71129515323083 -1.00272689794521 1.24192659996965
-0.264649248214287 1.50872671308127 -0.420886421518913
-0.623269284943027 -0.422458580740889 1.09401317961241
-2.33148020161734 -0.535448027830979 0.162566409521979
-4.72209011448470 -2.21542644308431 -5.88319375310286
-2.59621404571453 1.34394982730480 1.21422437485664
0.428095545605709 -1.16041604789318 2.913269421056998E-002
0.619733722197795 -0.149902827056672 -1.17800466674198
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-28.4438168955618 -28.2972344604276 21.5553200172388
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
57.7357348898337 -42.1461475915621 36.8221705512627
**************************************************
Configuration num. 18
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07048599833551 -0.137635283659914 0.122827898035819
-1.513859061374594E-014 4.89137005102249 9.836226407079784E-002
-2.204934466861532E-016 8.863619836543878E-015 6.97358960757466
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.75601715193216 1.60626973837719 6.98849395899324
4.39193668648956 1.16500282212902 5.36357809191539
1.10268901354765 3.93861938931890 1.64990801250998
3.81129190069167 3.51539252123524 3.63881368095004
1.50224657469340 0.674795927014819 1.28468102269672
4.82455865505556 2.30011291301062 4.13006893595233
1.22659034749670 3.09114098997071 0.296966121626336
3.95389591195423 4.69171186856792 4.80479528142895
4.61661200343889 4.04783572123496 2.28120858536365
3.30429640072798 1.72157193045495 6.45893703895243
0.778255579547549 0.851202047071085 5.86577165396280
2.04509126810382 3.36666929989653 3.07283272151916
1.77376222061698 2.30787534985838 3.24903113762474
1.56847115181381 3.66928613239390 4.03313987049499
==================================================
Total energy (eV)
--------------------------------------------------
-100.824896091358
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.443528683749802 -1.64960517635019 -1.39592088159727
1.80484814729338 0.821249020551627 -0.645668813845796
-0.871228652390348 3.32290503730756 1.22687588217733
0.929320188765402 1.69184964759853 -1.62912465761254
0.829588139854613 -1.24293945861476 0.759958327619624
-2.69314602711296 -1.49812329556727 2.10702381208975
-3.763825624116903E-004 0.381247135794848 -0.322579418572085
-1.44267519136689 -1.51358349099411 -1.06373170760005
0.238486270397109 -0.714171242473861 -0.221285944094341
0.197609147407542 -0.105482481479155 -0.465212390890317
0.265075260740396 1.53548067273226 0.207803146673096
1.21155795634339 -1.56344249503154 2.65901409652579
0.218434043020505 -0.211338452523787 -0.660258962461398
-0.200256140552033 0.743111746883568 -0.553892680518772
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.5021637232370 -1.85777158898295 -29.4761149345889
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0972235125766 3.79209115224425 3.89323076974373
**************************************************
Configuration num. 19
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.09445076808171 -0.160124610392958 0.138203434340417
-1.494193612911408E-014 4.88837593448043 0.106511971355344
4.408993392322688E-016 1.538355958143129E-014 6.98784435081665
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.74325947312597 1.60534213309271 6.97548660077642
4.40516677497728 1.20667130130850 5.41825413825517
1.12153935071210 4.01775247445688 1.71634491957288
3.75755936774903 3.52767253898246 3.66970473964106
1.57953173648228 0.584852646563633 1.32187933550297
4.74956429299796 2.26065478900870 4.37983917565029
1.20192413836068 3.06566880274686 0.357517061076545
3.89964340935432 -8.860244363663981E-002 4.52963041571204
4.62495517940923 3.90643851179202 2.25564013522699
3.32471493713960 1.66626379061181 6.46364609789670
0.693257878807060 0.930257195533711 5.95749737721692
2.03671123024543 3.38108784966808 3.21566357632071
1.63314170924603 2.28361279835634 3.25535668964463
1.61196738803286 3.68309032667829 4.24875477253037
==================================================
Total energy (eV)
--------------------------------------------------
-100.710173415111
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.583840612121183 -1.50264014008524 1.27159222534046
-0.276421175335587 -4.27687121043094 -7.927526494414031E-002
-1.24884858959679 -2.03943939299581 1.40193199297427
3.26488557822675 -5.602244561365155E-003 -1.56998619194282
1.73041326797420 3.59666938726337 -1.70211146344664
-1.41511754288574 4.90196042319402 -3.57391230441991
0.592180106141706 0.683478138366792 0.635965578734604
-0.284731322726878 0.344707528274791 1.30602331505979
-0.485644397791782 -0.674011478766381 0.838823904994181
-2.78919788658970 0.344040156525126 1.69097292849815
1.00868354669590 -0.318266036251854 -3.292716205399011E-002
-1.65512546739601 -2.64420432563918 1.65850362325651
0.985644003777644 1.32957187137746 -0.260501602519456
-1.542775414551863E-002 0.268402154896571 -1.58777497065782
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-16.0993734070591 41.2989284538570 -24.0015605459074
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.9563652695785 -25.2979068990743 -19.1453961880488
**************************************************
Configuration num. 20
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.332026105430390
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.11924740522242 -0.184669651681912 0.152312738726271
-1.750820186791299E-014 4.87578098282515 0.108809066000357
-5.113741662848927E-016 1.002320391064518E-014 7.00257434445447
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.76187317473727 1.58649622316907 6.99156841973323
4.44157542406141 1.16197769209467 5.40118682911331
1.16516587919031 4.03255012756185 1.80155483438553
3.73634138769259 3.56883961203424 3.60043673630021
1.69010022593456 0.682464434907786 1.43113421097040
4.63186587465637 2.42775140924180 4.39939824543743
1.24584141696176 3.02836974174743 0.537918590957853
3.92538231724230 -0.112750873486602 4.61904677832405
4.63377923772253 3.89606863458295 2.26765003350066
3.34539973776588 1.62201712870862 6.48869598445207
0.757862446441199 0.986272616626404 5.93592745098404
1.98916475196504 3.20134812710801 3.19922608540723
1.47567615050975 2.17834685646671 3.20679022372287
1.64340276005625 3.64269616294027 4.19699582357511
==================================================
Total energy (eV)
--------------------------------------------------
-101.304899456885
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.92219102981659 0.184446755275846 2.93945122148044
-0.204449849628493 0.884066297066975 -0.571157828876156
-1.43522736649323 0.139590304290573 0.629292752955650
1.64162134747128 -0.398210563692355 4.811562338980559E-002
0.227148672709057 -0.165891587606723 -1.53262343981877
-0.484782635182520 -0.895065862081878 -3.800763017695204E-002
0.646651648396791 2.577676731432951E-002 -1.42238274411266
-1.00155291580865 -0.623665555836746 -0.924525598735202
0.428654848645473 0.379499180476340 -8.910594928360675E-002
-1.81348113983821 3.152097908931113E-002 1.04303214365948
-0.684718457425249 -0.386022943089591 -1.13498216795169
-0.303882562425472 -1.191273262004376E-002 2.10343363472375
1.38645712595724 1.00978282749973 -4.766819427147887E-002
-0.295043537841947 -0.173731830440997 -0.997512467152236
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-55.0064616852814 -5.97462301757620 -29.2530991275628
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.583906822401342 3.03598528478688 -4.67150354672901
**************************************************
Configuration num. 21
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.14639819568173 -0.201254456996876 0.169837468127404
-1.887892442546537E-014 4.87078017040030 0.112318514101154
-5.754651665238738E-016 6.552797793630541E-015 7.02418982821059
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.81293201515393 1.53194602468557 0.103189739816673
4.42877820486234 1.19745508194899 5.45827463805770
1.17461772926189 4.00594836330864 1.90955050644357
3.76426781618252 3.65637588097637 3.57497290554462
1.72816789370283 0.588414957707369 1.46177623628790
4.36478516306244 2.36315136165117 4.35135000797564
1.30216979698535 3.01249933172627 0.491152695105237
3.84500181827751 -7.542391017098637E-002 4.63656438346615
4.69477624538063 3.83874933254784 2.25694140074437
3.41450346986088 1.58534671194572 6.70382652320327
0.745158594919566 1.03284630294217 5.82187160742216
2.09299142977658 3.21670855476964 3.32114669816282
1.85479941323999 2.05871731411538 3.22185664198925
1.39713036637095 3.72040224919861 4.08382600508127
==================================================
Total energy (eV)
--------------------------------------------------
-100.997452948066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.350195730176826 0.197184401879411 -1.45768943676918
-1.46193351739005 0.173630491084636 -0.459636066847326
-3.545644892718473E-002 -3.25870356235922 -1.82467280954405
1.30867552939330 -0.257674732167520 2.07303990702907
0.273049353753077 1.22616439238253 -1.05372694306007
1.15556363604803 -0.382746313275795 0.281893036172360
0.134409221186842 1.10549026497091 1.25066152221839
-3.165980201970040E-002 -2.316154282018185E-002 -0.443371764484312
-0.146100710001291 0.705765190768984 0.188728081590588
-0.976179965648364 -0.557652510968198 -0.180543517246812
2.56291600760763 0.354548449107864 2.22634497574642
-4.12303482182581 -0.599868260001344 -1.00236436293682
0.531249333318266 2.32212023032268 0.447274999376883
1.14407204771118 -1.00589502963443 -4.478612455408695E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-34.8201516199104 -13.7514537020452 -84.4067166616876
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.5131810206447 -41.6818427305747 -16.6817578940843
**************************************************
Configuration num. 22
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17411701773312 -0.205937227000120 0.171147444929515
-2.494251094002283E-014 4.86314283259768 0.115475409295041
-7.893119980595471E-016 4.851550005038857E-015 7.03786545063998
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.85737997546954 1.48200089603251 7.10490933493556
4.46064130736943 1.20682328016270 5.53046496566876
1.24567304614538 3.90740006849096 1.83981101506382
3.78865924213234 3.66000127862990 3.60592697518703
1.73226755404473 0.603996782008654 1.40734564415645
4.28043734946264 2.29486414882553 4.31226502747653
1.41061341407495 2.99573206611671 0.539031239326754
3.72248355823370 4.712500360826754E-003 4.60608956502582
4.75389383874784 3.97356844588936 2.34036622900242
3.50011748863801 1.57011855173704 6.79537776094018
0.879789991709322 1.23598334484998 5.86273305782898
2.03939546199965 3.17940261105143 3.26691518326611
2.35411650667254 2.08970160472039 3.07916639063532
1.73634117195684 3.35739775094236 4.36392610935470
==================================================
Total energy (eV)
--------------------------------------------------
-100.719306106601
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.32248710973304 1.79915552113744 0.989574515822718
-0.627781569783522 -0.214448758779391 -2.28225453890878
-2.45514645485148 1.32252111650907 1.13570683434165
8.791990426659638E-003 0.457104924030865 0.403616101998825
-0.112499636953018 -1.36521533702643 -0.181622378539992
1.71624562941738 -0.120461086473692 1.56598642264958
0.318687136527045 -0.108967015071225 -0.818998757094892
1.17671822043485 -0.135623161326457 1.45033406428492
1.18645105227619 -0.213556038821575 -0.538953659642849
-0.787642183863238 -0.461041066843227 -0.325809214998738
-1.75670239727110 -0.888965358072871 -1.29946467499169
1.53378164309208 -0.754946999694831 1.25237990479909
-1.22083093047428 1.11154373374325 0.310352313019496
-0.325373667112380 -0.433952035968351 -1.66461035722443
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-95.7537008588042 -1.66655397946295 -53.2041911552270
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.9420869936538 -22.6138463725150 -9.34746437563224
**************************************************
Configuration num. 23
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19352902427759 -0.195306720577243 0.175568489239797
-2.438393651760293E-014 4.85696028620931 0.115524614842801
-6.239979169750167E-016 4.403492352173626E-015 7.04001905658748
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.94337146225174 1.57884153494086 7.06027750990966
4.39513428024511 1.27386763740613 5.38627212431257
1.15871268311086 3.98848351982488 1.86699527517216
3.80635599790712 3.66895849492238 3.68886438256793
1.79848649796424 0.539514342605349 1.27425421935694
4.41354122296336 2.36474651441373 4.31351864405938
1.40900937941116 2.95284417022611 0.655353715551545
3.72358872350112 8.751271759036532E-002 4.64357272623305
4.75783279946055 4.06341909031554 2.33438515137559
3.60431495938780 1.65233172584404 6.83475063464549
0.821431623643031 1.27907877299866 5.77828382282773
2.10041884300554 3.21301072486457 3.27927367798916
2.01322541967712 2.02756488995376 3.07674092315450
1.59455708512421 3.57964768130816 4.22503969411890
==================================================
Total energy (eV)
--------------------------------------------------
-100.449428948120
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.43663456664644 -0.319418635953462 -0.230282498941626
3.13084605762128 -0.410255836430839 5.55552044686059
0.541145496403615 -0.439956250455696 0.233153576618922
-0.342696487363001 2.15205384255713 -2.43233844063435
5.923230687669678E-002 0.140908889905780 -0.328179301593674
1.36410054898239 1.65776773902283 -0.883170497486035
-0.209894623585872 0.513576112652192 -0.896927797361197
-0.546950794841293 -3.24694677884897 -1.14170693280259
-0.575451242285793 -0.364074156600039 1.49522566493008
-1.33001522496293 -0.313131695745770 -2.14473852271299
0.368836473292938 -0.220248853148731 0.436439830621816
-1.30509509123757 -0.787263011885072 4.526905503950425E-002
6.994504049771658E-002 2.55571940661530 0.806751850854779
0.161431547517423 -0.914848785203999 -0.526671099162344
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-113.241460816615 53.3318210461824 -61.7311375658723
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.2461498406101 -49.8104685584501 -21.5976980183648
**************************************************
Configuration num. 24
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19660141603367 -0.186250010168215 0.178079000529588
-2.301301571423413E-014 4.86306887020259 0.117118156323577
-6.400267552195954E-016 3.546782327684926E-015 7.04141809472780
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.89062222563988 1.56443029965614 6.99451595248983
4.52238175574665 1.27367909995243 5.45059911834504
1.17584403019852 3.99133578168539 1.87583586033708
3.74864001156791 3.75377798499781 3.59216272606974
1.91991987095815 0.445604241736358 1.22205371478475
4.55406383903709 2.53508572178998 4.38320354886448
1.38604279738096 2.95087124374161 0.641062230582058
3.60075259776557 8.412948943596399E-002 4.68768041115579
4.73311346610749 4.13839599238774 2.38734803977084
3.42305707694604 1.80156684467576 6.50020961755569
0.819245793340706 1.32021548064123 5.74238644756619
2.02505925290399 3.24338445775878 3.29497435867610
1.97560365220987 2.12821631974141 3.15765912237812
1.47861095021315 3.66968981447501 4.13985487613401
==================================================
Total energy (eV)
--------------------------------------------------
-100.881608619209
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.369841311528579E-002 0.224909177039978 1.34024201265405
-3.21918451683793 1.02951878116282 -3.20202656322245
-1.08324304393192 -0.896120424202038 -0.340265970813933
0.359889556291897 -0.501176723175647 3.06493861974931
-5.150731244629852E-002 1.98916909067383 -1.56493706726562
0.136162892383481 -0.301566242912653 -0.335764957082876
-0.594324025263332 -0.455730655517817 -0.684504903640537
1.73512631551850 -0.156253458175121 -0.536162878138071
1.80493557293363 0.284150657845873 -1.37578522373106
-0.945937736074339 -0.253213438609506 1.63316222463670
1.94192721768202 -1.27222109876084 1.45255196012566
0.135085295105804 7.331772125621797E-002 -0.482467536743157
-0.188500391197051 0.895214879376634 0.495601539719498
4.279967125104736E-002 -0.663361982625668 0.542241809825881
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.5631601709073 -38.1464798301620 -38.7630542803025
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
17.0286376624038 -12.1863740491020 -23.5482849038416
**************************************************
Configuration num. 25
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.331345514483614
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.18686600238000 -0.181149789954560 0.163448251918487
-2.551514682943596E-014 4.87174121588670 0.116104308793630
-8.304295565222091E-016 4.624185087236873E-015 7.03918623865387
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86790926081490 1.61247753004271 7.02208184520301
4.43646825345550 1.23225137662531 5.40684107674219
1.20034045813404 4.06034441264830 1.85801048539008
3.78341677529532 3.77645762619969 3.56602719574517
1.82318453007932 0.599768790277453 1.21095063375881
4.58587776163077 2.50124742000227 4.37842844805903
1.41915299101238 3.04963918055843 0.702537318106253
3.70641824915305 7.292397472807281E-002 4.62881098591967
4.75879945936841 4.25794481401592 2.37954001952558
3.31576134309064 1.76669793836273 6.42294308014583
0.809746359559612 1.12080405806932 5.76112461041720
1.99202789995717 3.28474187687859 3.31967336316058
1.63846793400146 2.33591079103343 3.06904239964087
1.60379941221125 3.68837693866978 4.20547565762177
==================================================
Total energy (eV)
--------------------------------------------------
-100.782756168680
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.52809196350907 0.830209498373476 -0.530483014062688
1.51530324232466 2.18039692536507 -1.14934906480075
-1.28899015902189 1.98754840116057 1.93054583166924
0.224551828862517 -2.17902118915551 2.47704039738634
7.429951333573018E-002 -0.530022646841576 0.743550501983457
-0.366930084517306 0.826809102331094 -0.963961244828537
5.554638564037782E-002 -2.58383480480270 -3.33462915303760
-0.294196393906432 -1.76076687264080 -1.13524944585721
1.13790804170630 -0.334209640099400 -1.08499928300680
0.686365941885245 0.253053817729522 1.15140696646885
-0.337330553386332 0.558950543355048 1.55708927461687
1.98946955138309 2.66124350804486 -1.51830714418741
5.565285943334385E-002 -2.19203361225554 0.303389856680298
-0.958835870004970 0.291900958131896 1.55502772369570
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-78.1399599047084 19.9301434177154 -2.88124422371773
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
22.1358011266578 8.23732373992557 -54.1147635984521
**************************************************
Configuration num. 26
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.15114837733381 -0.156983455335033 0.120265283705156
-2.674819304073923E-014 4.87317130890689 8.546396281553106E-002
-8.686312304007021E-016 9.043786997680535E-016 7.01316304692936
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84790122492874 1.63992937514165 7.05724677593745
4.47851337102515 1.28438279531655 5.31557194718311
1.24774045957080 4.06108238132288 1.78438835377020
3.91954491327540 3.63988142712927 3.53083850220752
1.87618253948984 0.699553165385349 1.29819827068652
4.71574198180615 2.56421992087758 4.25723641001730
1.35554742932104 3.14378281559729 0.503027160475983
3.89591772018902 0.161136786802724 4.29373040157171
4.78026235401430 3.99427298010349 2.21000079249896
3.36770283797546 1.73943988441737 6.49735692153505
0.796808755508686 1.13762898041211 5.83728271667283
2.05425449393133 3.33552511801454 3.31351736724464
1.52869743256351 2.35836731160765 3.03209681066418
1.57280609912590 3.69843982801625 4.24725424548908
==================================================
Total energy (eV)
--------------------------------------------------
-101.020312349540
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.675614659745572 1.35519677795521 -2.18733254762189
-0.716283783792785 0.977698748131004 -0.424776228615441
-5.628048186510137E-002 1.78806296663528 2.01188466678411
-3.38302753673897 2.62564577478923 -1.73648223509862
-0.801113119135111 -2.05098067941222 1.53212328333651
1.31202594879334 -3.84158331014536 3.41102387790192
0.669763227240531 -1.55483220841039 -1.73534823068532
0.193814994075666 0.565746576535102 1.53795658753955
0.297028566518260 0.366425324786168 -1.08362866369948
1.16147804390304 -0.498321943714775 -1.41310010350313
0.230310173748172 9.187682291173130E-002 0.850236776981244
3.726168276010616E-002 -0.146804586234620 -1.20838885147464
1.43578687151674 0.363002589759540 0.963051856968847
0.279981710493673 -3.365126005157715E-002 -0.516536516137219
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-75.9880738620045 23.3580117517769 -19.3993568988808
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.0353886575626 -41.0688559560562 -15.2658237036414
**************************************************
Configuration num. 27
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.09567794728927 -0.170607269898118 3.965533041330770E-002
-3.215582492487640E-014 4.88075552771469 1.219724521698724E-002
-6.006388135667223E-016 1.230612672061799E-014 6.95078327441448
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78795142297772 1.60790657531029 7.549447836750883E-002
4.42875306738281 1.38266776174983 5.22000772087048
1.20592985738587 4.02873166676892 1.61476574050995
3.94150460026239 3.80492671172110 3.41758053090269
1.65363667489845 0.770573126343439 1.44291923981773
4.68270133810237 2.64539623459615 4.20513411207995
1.55685160131786 3.24992493723342 0.219970220906323
3.82219913128920 0.264236936930718 4.24369169856508
4.74896436931555 3.93039014628459 2.04436647996316
3.26194810093993 1.57172080746809 6.37938944117574
0.697955403341342 1.13722093726314 5.84023217925535
2.17287357160236 3.25185198800644 2.98493575583998
1.95103889306734 2.20525440769341 2.98421725465851
1.46049917404898 3.68746923100771 3.70411167535712
==================================================
Total energy (eV)
--------------------------------------------------
-101.259469340597
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.162727497061334 1.27859606722491 -2.09891925773749
-2.01096181751581 0.898795974927577 -3.413346216666457E-002
2.09924372123634 0.400079740662313 0.147907832791601
-3.42686005013131 -1.07093033355807 -0.972643592280273
-0.221301791811629 -0.851290418144803 -0.434885846480071
0.414560946521290 -1.20085359939950 2.05916918041966
-0.808503716970276 -0.544170482692228 0.277924288962849
0.108680715020301 0.183934451428470 8.894308380248080E-002
-0.116470965366961 0.365595674145007 -1.26398956708341
1.19526868466157 -0.209220501587058 -0.497378111314962
1.85436066383257 -0.437467195684459 1.54510567972280
0.254769591413283 2.16053144586989 0.229423355685741
0.169361078243643 -0.800920120334695 7.350026839308288E-002
0.632308598456026 -0.179303914874916 0.885154214017890
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.00205336314712 26.9679540247850 16.7828976843985
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.72220548152495 8.72137342289751 -7.58812921864987
**************************************************
Configuration num. 28
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98101581564306 -0.154064780225533 -4.213381761395919E-002
-2.970490329771800E-014 4.87059718140846 -3.399848888272637E-002
-7.643949057207982E-016 5.600503720900874E-015 6.85209528877796
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.88498676072930 1.64832294280074 6.78520049474780
4.38661242971606 1.33207404764654 5.03753543375075
1.19005993125595 4.15869973417162 1.53658372893289
3.79152700589038 3.71577860621123 3.22428838761566
1.63451384157743 0.831834546426125 1.28497954845576
4.42436505979751 2.56423972950227 3.98345016151286
1.37976765448760 3.20978344756968 0.190227006781550
3.75451395946564 0.110357658341026 4.29107390632814
4.53385043599753 4.10100252700724 1.81483230032540
3.41746157271783 1.38481534351724 6.34424829753931
0.986543973608003 1.18501287130731 5.49732587838320
1.93314396821390 3.33551774646135 2.92274659245216
1.66084124684706 2.33606045515845 2.79535622354593
1.58337787271874 3.75700817736048 3.90990613550773
==================================================
Total energy (eV)
--------------------------------------------------
-101.316948591390
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.426978680919426 1.26846208941744 -1.11445746002803
1.19311961948789 0.171011843327165 0.657221383184696
-1.36804453328956 -0.291549020637972 -0.522847321589518
-3.56698194207878 2.91907665374828 -2.46553804644946
-1.057660823457669E-003 -0.631121264240693 0.349350244488780
1.73307271597950 -3.43721094268548 2.66553003217840
0.716664714707395 -0.145936764867078 0.131211538979172
-0.273459957636224 -1.44488236727731 -1.47187133338673
0.342355075410058 -0.157300605199867 -4.707844026276490E-003
0.542711937304654 1.35765140753956 0.426567222655315
-1.11828851879311 9.538892075363658E-003 5.831538788884222E-002
2.48112209010018 2.69398743365710 1.90497772435106
-0.185585921950472 -1.82965057110107 0.202243744442625
-5.907409309713665E-002 -0.472714672687253 -0.817098758265177
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-2.65354829169750 86.6128868820849 29.3105676462495
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.168549995153138 -26.0579481704767 23.6501382051389
**************************************************
Configuration num. 29
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95989078678179 -0.146247579119268 -5.142549319289232E-002
-3.168547916128582E-014 4.86539945173145 -5.280245759299282E-002
-9.423851087801298E-016 2.827009086525444E-015 6.83120511684474
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.87848314668139 1.64991165334177 6.76224849201455
4.41740437336151 1.29195741855051 5.04026031675417
1.11881706070446 4.11700084169764 1.50726794434650
3.67437052872470 3.65023152220004 3.19366398040568
1.75509526926679 0.779851858519611 1.23582454749151
4.50512809732207 2.43853252702012 3.99436016529840
1.32666247255500 3.18223430814980 0.138779856830775
3.67987523468959 2.875814544205288E-002 4.25449504171557
4.43512046787039 4.02679880691652 1.72124480277944
3.43616963421968 1.62028604698059 6.33961746654396
1.01637443188906 1.05318131181250 5.38733328187521
1.89614701873136 3.42451307915745 3.06175054643560
1.99166047243259 2.33212659465090 3.17134365451702
1.80058094609413 3.87371905466645 3.99068085050008
==================================================
Total energy (eV)
--------------------------------------------------
-100.948349686254
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.371045926208969 0.607603136669942 -3.19995699791462
-1.24729686643002 -2.45998732653061 0.542443537690456
-0.351234872166325 -0.254461878557407 0.522281149726943
1.85131906107152 0.346539870106861 -0.807757886748066
-1.22169924097549 -2.14560866105487 1.60247888361810
-1.07941746846165 2.60349069715422 -2.16455580230743
0.351371253550109 0.112063030402980 0.915716665577566
1.16809166586899 1.59409999747858 1.31839668934727
0.360373447437702 -0.252596582113527 0.897175139760367
1.27157593426683 6.698648444339210E-002 -0.732713134821672
0.517468322472194 0.482488175811543 2.49768082007786
1.47299906986065 -1.60869497619174 -3.06773982215981
-1.26880910813510 -9.468924533787616E-002 -0.227789635287827
-1.45155340208302 0.990828004373501 1.89966254130471
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
6.25734469495557 15.0236223982521 -27.4710880112038
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
24.4881133458933 -12.5081327555005 -8.23857426368647
**************************************************
Configuration num. 30
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.320153772146367
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93641085232368 -0.152326850213769 -6.282181311239450E-002
-3.732725148763200E-014 4.86035363008241 -7.530617097731637E-002
-1.182142776065300E-015 3.303141565448244E-015 6.81714498154982
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84932585758035 1.63313800611035 6.64764739202302
4.34712362891104 1.23652578267188 5.04398414140508
1.06555226763517 4.08882179028000 1.48463035943469
3.63500420780256 3.65357618853561 3.23667185130599
1.67440098662327 0.766846925451943 1.26928298311279
4.43211494851274 2.45429434731217 3.99710052081922
1.40166658488116 3.20944763744533 0.114091354338322
3.61589153636356 3.847711708092560E-002 4.37626778155020
4.40973118209366 3.97815983031699 1.75037058969545
3.45848496038945 1.74055992807270 6.36549867757904
1.01311461926897 0.976566179914701 5.46507745922337
1.82789855726523 3.38860239627820 2.96104116116908
1.40131961124272 2.31945640874919 3.06309063574429
1.57650053715495 3.92474054819345 3.95795888523135
==================================================
Total energy (eV)
--------------------------------------------------
-101.386440486106
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.11799408292315 0.920512529740870 3.15356956968988
0.953527634451632 1.71804299902426 1.59569303782871
0.839091581624771 0.790740356329750 -0.749772589831700
-0.199315778945411 -0.285452726830080 -1.67903755987689
-0.600854682678099 -0.233660117589746 -1.15770923930012
-0.291445142898355 0.119772198439420 -0.193562462941221
-0.355126042916280 -0.631030459522372 0.333513510869324
-0.309870302510462 -1.60024398721966 -1.03755328634535
-1.12713922565701 -1.014908718167261E-002 1.35390811453702
0.700179574013165 -0.860585018305296 -1.13778806565406
-2.11987686211109 0.109422469899960 -0.921827032740962
0.654428431944947 -0.958340275002988 2.18646507264767
1.11130910098885 1.51408074982442 -0.233906991594653
-0.366182407890568 -0.605916136020202 -1.51253642168859
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.68967041372048 -11.7752116639367 -48.8567506096015
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
16.9633357696433 12.0193965666640 38.2311633748491
**************************************************
Configuration num. 31
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.94154091225737 -0.180320391544160 -7.144290718986979E-002
-4.180174080733193E-014 4.88050827953523 -0.151694412586133
-1.559274288030098E-015 5.772833816855821E-015 6.80719816838121
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78616221120559 1.58876054944806 6.72310257188145
4.31322899174090 1.20438296113397 5.04732566126183
1.01625361718840 4.09046749047095 1.50444384092413
3.56427150913944 3.62773532889831 3.27261570631097
1.69834739222899 0.739463002968296 1.32315089557618
4.44182592730315 2.57705578303274 4.14132973980409
1.34689110652159 3.17736141894862 0.129867931332275
3.44023553123519 9.853625709748274E-003 4.43968717362087
4.34416971424351 4.05320085675032 1.85813797402653
3.36608740544978 1.65536361779098 6.34549954275317
0.843439237665543 0.983605111740954 5.58445509723044
1.92757787092507 3.18108564028515 2.99245563024029
1.64633168446455 2.06182608173566 3.00523245813376
1.53732445985755 3.56227629826489 4.23208413695593
==================================================
Total energy (eV)
--------------------------------------------------
-100.515390206052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.51340199010381 1.18933514038936 1.47789281152301
-2.14817011937709 2.11127554288515 0.640509693919454
0.863990536440846 -0.338959520398968 0.719244757541096
1.95047032739040 0.272182621469544 -0.465069806174569
-1.31211011863659 -1.54489912714215 -2.866173661614607E-002
-1.198547107774964E-002 -1.74241386305601 0.203582740702207
-0.663946542446830 3.598914943805849E-002 1.15501308864190
0.726355871509938 0.752058064725707 -0.527157644714995
1.24411171824608 -0.144939633791138 -8.986458941206762E-002
0.407837226830402 -0.359212772835018 -0.497308605718584
0.193118599914277 -0.837716341608808 -0.523524954801750
-4.07731249691414 -0.284897393392691 2.06848270708887
0.560664620097752 1.76696814767538 -0.325330184698784
0.757152633059593 -0.870528237603857 -3.80855823398804
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
41.6954647212164 -42.1382050076682 -77.0471561006559
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.3803058475638 36.5894217785936 44.8774992306034
**************************************************
Configuration num. 32
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95730226155096 -0.169902900611788 -8.657556545325998E-002
-4.534423464160370E-014 4.90251508373856 -0.174811125814421
-1.909884831956586E-015 6.323583475366998E-015 6.80646398689751
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.78933950581940 1.61589788906476 -2.159068148842588E-002
4.27650387973827 1.22284600482841 5.07303517526184
1.12408964019531 4.08858767442961 1.55132670056551
3.62118370090609 3.61096943507724 3.28514240276218
1.81050651580069 0.674824553629012 1.34389252878217
4.42333968715106 2.55789195388427 4.20174546890839
1.30563832934032 3.14297792241350 0.197308132929142
3.46468993394670 4.035199530108225E-002 4.35114323982230
4.42887568153439 3.99410318242281 1.81513911361759
3.36017394107569 1.75978665231497 6.37295012058173
0.811222875841388 0.880866613824502 5.65384901708660
1.86644335958836 3.19548408469059 2.96435173300373
1.92543176864914 2.10974987038235 2.98109209734948
1.18105647348250 3.47430969641862 4.04890026747039
==================================================
Total energy (eV)
--------------------------------------------------
-100.849300599675
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.523662158394554 -0.692787547007383 0.165454957349232
-0.463100212970569 0.108041537539779 2.21200486989907
-0.910614020840868 -0.296997246200939 -0.523356403257246
-0.343469581285250 0.970942306282790 -2.13516025137401
-1.17927305647537 -0.978428267693278 6.430327015551922E-002
0.192937910051021 -0.331546239156458 -0.664774236348525
-0.479281365585321 0.308438361907717 0.462925313851353
0.665931579599604 1.23783138067467 0.385794045710335
0.463842342017078 -0.210429442021201 1.33290972367869
0.415898345818130 -1.04963793529989 -1.09200892809588
-0.214631267271809 0.730273548257900 0.174573888461716
-0.429247424505086 1.10708356874329 3.32311932674800
-0.773023633035880 -0.330561560049177 -0.618437021717788
2.53562049112830 -0.581066290816109 -3.08783841193940
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-39.1379073846780 2.65352014976139 -56.8474407105728
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
9.42185961591797 24.5915835866103 45.9957226675186
**************************************************
Configuration num. 33
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04833613372638 -8.636831375823202E-002 -0.194611320639654
-6.304252065783263E-014 4.98040254443887 -8.785348036475683E-002
-1.765902193059522E-015 1.255322103343204E-014 6.78683078151783
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.86048644090871 1.60035429629975 6.65520959530313
4.32289357427895 1.47279878185485 4.89678838987314
1.06378288628126 4.16943075490519 1.50165754698085
3.68033467385688 3.88334638951217 3.13001433043489
1.66573645825792 0.638247275944582 1.18070104240060
4.60746354790971 2.89376864960034 4.03296914976470
1.37239842434819 3.01360195703718 0.308527587675040
3.69259105404561 0.337387360499486 3.90572580723526
4.53472300677995 4.09700636977822 1.80858412427600
3.39049667466150 1.71224854742633 6.15993764081723
0.737408986484399 0.891322137079573 5.57872358871917
1.91913237909074 3.42978455331051 2.89816608916670
1.55331064223547 2.46954004740221 2.75090296369541
1.23973698440379 3.71906953364075 3.73480085724011
==================================================
Total energy (eV)
--------------------------------------------------
-101.018712409146
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.77393018464847 -2.13214008864298 -0.512332746459563
2.19178218808367 -0.511855795051057 -2.07496003305270
1.106640974947981E-002 -1.13715167764623 -0.329095423785176
-1.16312970184502 -0.637532972920584 0.467287449929838
0.203288901194376 -0.230479719138998 -0.153019634135026
-0.853715873837946 -2.30630921315657 1.82139575746085
-1.23170374793522 3.17430153932410 0.391966125000948
-0.225198255012080 2.14861975384408 1.34154243618881
1.17607285982866 0.198706224441089 -2.96806859903334
-0.736907077759180 -4.472640561327636E-002 0.663938630244120
0.446885253421255 1.67370573469866 0.227483401415567
0.636305653213126 2.02754908514519 1.26443257106065
0.133121492697837 -2.54185799545189 -0.221777576614931
1.21007331867830 0.306615072224361 8.897654354408807E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-35.7868142407875 17.3010459026580 41.8409389588781
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-22.9313227951647 5.82602093574939 -2.03994901242689
**************************************************
Configuration num. 34
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.05543731319179 -5.645535717876979E-002 -0.198422388694393
-2.884524980861926E-014 4.98467302577668 -4.639059331304985E-002
-2.469838100225850E-016 9.343106899328610E-015 6.76997523991822
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.84349230918169 1.64924584268465 6.60777526974302
4.36778812838965 1.51923138889502 4.87565213101277
1.04445649307700 4.12543575025449 1.50043380279253
3.75351749741188 3.92257365070420 3.08329160629930
1.70943774864857 0.609405287166842 1.13462782697743
4.55572325580842 2.90751406416278 4.08460100610662
1.26789090093855 3.13314367679843 0.260442956153482
3.73371088594571 0.422300887752781 3.86008917295861
4.49320955041319 4.18316509915242 1.60349767780469
3.39541835453282 1.84182649672081 6.16828126051150
0.764614703947703 1.07881504514241 5.51547728842002
2.01612569112355 3.38558433542398 3.01585613449025
1.86625413182635 2.26081607619577 2.93401102431194
1.30886082221754 3.62097411651910 3.93792850069347
==================================================
Total energy (eV)
--------------------------------------------------
-101.608513643761
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.800289523599131 -8.016339397486544E-002 1.52558987796473
-1.08077063754307 -0.235563018057502 -0.445585022956289
1.46689119742798 0.260330707911734 1.18582243754761
-0.567759534566204 1.08764558844932 0.334415540437508
-0.142741794585721 0.192973147797180 -0.408114699431768
5.752601886644957E-002 0.545944641517510 -0.512011497253049
0.371123540592242 -1.09000085408607 -1.04772662409501
0.132107201549804 -4.662389439951046E-003 0.280914971128795
-0.277444986114529 -0.454648187407367 1.05127068604174
-0.270713264957251 -0.738067787350737 -0.489350805353439
1.32721860493955 -0.325307948179170 0.190145696291950
-2.63669664214395 -0.141491466375446 -0.116261334734095
0.400144627943887 1.00085280361439 -0.167130243623347
2.03522807052882 -3.517466168378204E-002 -1.38478484739880
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-25.6472355534802 -48.5180332797918 -43.2291661528118
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-6.11539292996627 22.1446804878411 32.7836590795394
**************************************************
Configuration num. 35
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.305983506782354
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00429071040064 1.305584925707985E-002 -0.242673571759565
-2.576644969973849E-014 5.07538826457102 -2.202889822402532E-002
-1.423715588477500E-015 1.001744308822704E-014 6.75266276129928
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.68589176789643 1.81294267567879 -8.184596441022489E-002
4.19336511926257 1.61277997037230 4.71521789927654
0.997026758482428 4.34545281501625 1.43203626277546
3.60767299625170 4.03532151835732 3.13880549836692
1.59287369509120 0.755853816929887 1.15606957859873
4.63653344700388 3.02227768397654 3.97741838552867
1.32731083006354 3.31947240315368 0.234620024826871
3.56040395436905 0.483845742855901 3.75496686114194
4.48680174910858 4.49065558820375 1.74403582528620
3.23316642435308 1.88452476428611 6.07187225020482
0.593246550986104 1.07298522685015 5.59188925556967
1.88092450592315 3.60360020713330 2.83617710369851
1.76566245765559 2.50918918723354 2.74906117869921
1.28612378258790 3.73896046823884 3.73940583697395
==================================================
Total energy (eV)
--------------------------------------------------
-101.081577582692
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.310804145037894 -2.33388554098815 -1.97481352690016
-1.521662035733667E-002 -0.263462181012579 1.88890239309538
0.181894933344086 0.352329399330582 1.45624763625475
1.42433774394693 1.65641205854672 -1.75883479452748
0.210112741741672 0.637982375241773 -0.106473236212566
-2.25134606358793 -0.150650142702916 -4.260344880537455E-002
-0.891382327633557 0.711968612202447 -0.681915517894336
-0.119650649580955 0.721960249022392 1.13957545398296
-1.07077698190964 -1.10962214917572 -0.149974832579611
-0.585069244109373 -0.243156517570604 -1.02848790911524
1.30428087205070 0.765738179053105 0.501643864139354
0.880523087723026 -1.29035135492647 0.725786947421419
0.160300669733136 -5.538240102583809E-002 -0.323175062909906
0.450188123339003 0.596714034145367 0.354422667396249
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-33.7502182891630 -20.8117518485010 0.248436339511844
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.2685727896402 17.5237922817628 28.3239770306444
**************************************************
Configuration num. 36
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.99774365721517 -4.290604515419457E-002 -0.138767061346315
-6.719297896145714E-014 5.22991352368221 -5.466780640193832E-002
-9.842492529088236E-015 1.134819580055721E-014 6.73154207187338
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.51358041713060 1.99796892684893 4.352039611004395E-002
4.10304240050615 1.84239225148410 4.91161258002934
0.883122525664716 4.56560014589222 1.64270440287597
3.39333481099880 4.28299355501712 3.24169496498379
1.32849749343493 0.695723425380805 1.07654130347015
4.21049989082967 3.09012081353579 3.92950871798554
1.13330469052050 3.41087119084414 0.538137733269305
3.75479843818465 0.484098221754270 4.04634484806284
4.15483273138703 4.53445613208441 1.74533822367931
3.02612730426315 2.03556265907912 6.16557086113557
0.628098052522981 1.73555273548431 5.49717197627470
1.71827386924051 4.12635225366906 3.22127237256757
1.62082645341805 3.03143371706573 3.44377022469283
1.55757919998947 4.60801818577117 4.16965679847840
==================================================
Total energy (eV)
--------------------------------------------------
-100.639414360832
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.89032268480447 -3.03258928257132 -0.115267499022127
-1.66634183709664 -2.08312855713687 8.733282445991128E-002
-3.58665810440756 -1.17203660508960 1.64658337632369
5.23057473220760 2.99922276253807 -1.86089855439823
0.890504621127389 3.31259609753278 -1.10190710355213
-0.510258992135950 1.413552555313128E-002 0.151682876057424
-0.241990043806499 1.67951655824147 1.29225457192827
-0.133557852076097 0.702907281464953 0.956220372535312
1.40584381164107 -0.487235200234127 0.391873172223817
1.27830995993186 -0.148461641656596 -0.465990654948505
-0.428203823374960 -0.987766733182843 -0.570279950806691
-2.44675504500272 -1.94685193780849 -0.504041860260939
-0.591063361571966 0.493580031125229 -0.359453471914868
-1.11170917532654 0.637691827397990 0.451206023837688
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
52.1713613610770 -2.19104453659918 -0.310074836695329
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.93891397482922 14.2909783393313 57.9398630457580
**************************************************
Configuration num. 37
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01684049163154 -8.001490703565274E-002 -0.112886909985660
-6.704514984356913E-014 5.28049704859400 -3.538129661784357E-002
-9.660875624157570E-015 6.941133167942477E-015 6.70607087801200
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47151962541888 1.96092574026283 4.131782798752490E-002
4.08198649612089 1.73292571687259 4.89357411348055
0.761362750206092 4.62498341032817 1.70433197819802
3.39605940181862 4.33390326783494 3.29201361020058
1.23917523811945 0.833126517301062 1.20299721228353
4.14847275177467 2.99341122072925 3.95334809529588
1.07070069214138 3.44157288314754 0.684835476196716
3.66474969768976 0.472594822773792 4.05321425934424
4.02913221252056 4.69258311810142 1.79517375352344
2.99503155242527 1.84789251477634 6.10828867986508
0.512704474214523 1.43669885326116 5.63471990434567
1.62011617402440 4.22133317642015 3.23246026813353
1.51323463365026 3.23173409158678 3.79429732928981
1.28498081562743 4.93382765283081 3.95853199951154
==================================================
Total energy (eV)
--------------------------------------------------
-100.724624656066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.91647052940816 0.318922434025679 2.32107802643033
-0.709392893213256 -1.04113917243884 1.68287601462969
-2.20892092514370 1.39899623366446 -0.168553483868107
1.30252604520495 0.814466057643966 -1.29925876692999
0.323070377541133 -0.489669508562376 0.731822931594605
-0.669404101365786 2.35141107284586 -0.904633748434983
0.640215787616215 -1.96723734213874 -2.15125856225288
0.136700582711240 -0.992633605479036 9.544699080055870E-002
2.55405349609314 -1.28100857602058 1.391450965171332E-002
-0.743821148015740 1.03907269142191 0.812948234965947
-1.46497265743508 0.340270105051944 -2.22294206940013
-0.131012199329834 -1.93469136918570 1.48629549078207
-0.738467182331244 0.743730972522625 -1.24039120073142
-0.208850099368385 0.793850267616638 0.840022368265414
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.2654654536890 -75.4506371966602 42.8859787184127
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
45.4827520038863 49.7297731573783 51.5815852279002
**************************************************
Configuration num. 38
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01158402441206 -0.120503191709435 -4.062020790729917E-002
-6.782954545968990E-014 5.32202894705851 1.365479462681841E-002
-9.970060887467585E-015 6.706176809164099E-015 6.67855601808086
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41711532463084 2.01453158077216 0.208725464698925
4.00052973651859 1.71313651109153 5.03667200797219
0.739853667581859 4.68967190187267 1.79207037827258
3.32948391339418 4.35293564678260 3.30102966254088
1.27816354435805 0.847765384489497 1.38763336907032
4.10906802197694 3.09099391415695 4.14023338116967
1.15843245443264 3.48369676461064 0.704055079878065
3.67629856748753 0.318652269632331 4.28449002713863
4.18610676518212 4.54381581335431 1.89909262257593
2.96656465056898 1.90169839508281 6.25769891785540
0.359651387732804 1.52008320636582 5.69888389922447
1.59970186934908 4.21876974339503 3.27057798017223
1.60635707966632 3.27862441223412 3.69084260702175
1.43939963273266 4.78801921474051 4.12805884190786
==================================================
Total energy (eV)
--------------------------------------------------
-100.581165582651
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.04528860391133 -2.43601314150072 -1.43856820183020
-2.54701260315859 0.471779617629560 -1.53113647571437
1.70504126382705 -0.892511679289450 -1.33893455238658
3.89098094826101 0.750579142734997 1.74436173716319
0.161518945970584 0.865361519048373 -0.629671566247790
-1.25050062198927 -0.147193560272063 -0.701213859145962
-0.410756703317637 1.69667022365072 0.479290090300711
-0.439518869462233 -8.681888217822252E-002 -1.24507676568485
-2.56402620845432 -4.675670009920376E-002 0.354288794896050
-2.15013541970091 0.491528295562573 1.06441222971234
4.42399519961537 0.249090156071132 2.19343581530652
0.226365998754286 0.464854292707648 -0.871557374273193
-1.15284393701582 -2.97344450062687 0.341439717727600
-0.918857744978344 1.64665607687677 1.57081651107097
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
88.2112051645158 -76.6719467373862 -0.993261450097979
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.7363781333560 11.6146975592349 21.3663089740902
**************************************************
Configuration num. 39
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00682606864193 -0.145771937477926 1.820307813906031E-002
-8.340342086232792E-014 5.33231648730160 5.866530080966922E-002
-9.597684037004465E-015 7.779305448678042E-015 6.67275711496932
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.35084998099904 1.96345408513648 0.299264612645651
3.95037418051045 1.80728141946575 5.12004410115337
0.818557502295843 4.58689384127985 1.87840376343568
3.39866417208769 4.40315873769403 3.47940419404870
1.38331326670390 0.825651557699618 1.43682033100986
3.96200192270444 3.05179029832685 4.28323593193466
1.33340317062130 3.45149257510136 0.783580675738422
3.68637393849270 0.452376313179565 4.22707110739647
4.16212472830635 4.42939050465421 2.01661592866002
2.78222027594998 1.71667026781276 6.19273414763645
0.394290356112804 1.74605411901444 5.68208090740505
1.52846570456950 4.18127656055439 3.46572744057385
1.56013279093398 3.19990203234310 3.73946123578459
1.19135059332919 4.59993642861811 4.42417134426583
==================================================
Total energy (eV)
--------------------------------------------------
-100.586070700399
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.16530818978533 -1.90182856507524 -2.45464387066000
-1.57885051492175 -4.91534398901708 1.29032681041914
-0.320916862967687 1.14818398119109 -0.473377511459637
-0.426631570399436 0.526475548056751 0.901253903234490
-1.46073431356941 -1.81614751446166 0.676752713336220
-0.384803504733888 4.99385499875744 -3.17766503885369
-0.819762326193261 2.61174235338684 1.28019473534833
0.445726983995849 -0.438560383778731 -0.679316214069840
0.464410381116384 -1.959763422439657E-002 -0.256663255334554
-0.189871389027040 0.621031450066088 1.38474739380676
0.847614154282215 -0.297298835979609 1.51020701739688
2.00138085748648 2.16785178350938 0.300668293285975
-0.583472729101958 -3.48012304983705 8.306772032353707E-002
-0.151526790173751 0.789868090948395 -0.389588460630552
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
16.7764996483056 -16.3362993444046 24.3444324808255
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
3.77369917299765 -31.8405884845802 29.6670298044083
**************************************************
Configuration num. 40
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.291099725794979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01298016395674 -0.159871128501909 4.489239485183830E-002
-8.474005835822483E-014 5.33147777847177 9.602151219296867E-002
-9.537847114028519E-015 9.302885246488995E-015 6.68669162090007
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39086160652541 1.88716498137464 0.368102087914540
3.92464482672622 1.79777171549951 5.20717189975383
0.833346379616767 4.51874061585795 1.95558029595234
3.37514351129292 4.47667964302871 3.51916789575102
1.30017002461593 0.681002324127731 1.44989333374424
3.97407965592657 3.11317550268815 4.25875557155714
1.29293634247624 3.45578137030708 0.878753939623939
3.70862363500671 0.611172659565392 4.04773785154220
4.22044171653508 4.35530112741958 2.03889489332610
2.77536554480318 1.75321555975535 6.27584801306460
0.358593051047677 1.73017681111447 5.81623146772566
1.60778743155514 4.22321004356726 3.52726017577760
1.39950419221582 3.23898129344589 3.84900395264995
1.38717906913885 4.80242208860921 4.49491070517698
==================================================
Total energy (eV)
--------------------------------------------------
-101.023734166185
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.335766091546892 0.582340926013580 -0.178196280275463
0.473117213744982 -0.572567858460060 -2.73973321262951
-1.39366843340706 1.21574126654918 0.657475673067428
2.08572071468880 -0.832253080152299 -0.741690347155827
0.240527249418641 1.71664754534267 -0.726008782172952
-5.116532744851456E-002 0.721981878483424 0.967487398599470
0.582309900682072 -2.24017479201778 -1.01268765916459
0.253579502163130 -6.225561903254823E-002 0.904750409722505
-1.46335671825679 0.255599480821307 1.07134270393054
0.495752224348343 -7.398339085969151E-002 0.792546307558499
-0.342309252179832 -0.274542309449224 0.384425564220018
-3.802935300607223E-002 1.22915113293925 1.94862437810694
-0.116064971177287 -1.60803867665967 0.149420705452775
-0.394558014062596 -0.134301267345619 -1.47792115913247
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
67.9096440613031 -77.2759753423260 -16.8085298998560
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.74644547077917 -18.2842111078361 2.83076337645204
**************************************************
Configuration num. 41
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.05940182628660 -0.136010156083565 0.124936964543295
-8.367500312728038E-014 5.25088018499668 0.107259353966210
-9.718276951507049E-015 1.268334029256058E-014 6.76131272096608
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49747197163013 1.86406695894013 0.350209428390959
4.11029166757421 1.82243196279918 5.36681390882077
0.773114734693326 4.35016029117376 2.03565945646802
3.47138787216624 4.34513618756543 3.78172518171337
1.18138012868442 0.586107341249032 1.33387997385313
4.16701783998401 3.34198259741474 4.75492070830333
0.992435865323093 3.35392445047520 0.664559850340165
3.55276982261089 0.686086884054806 4.24820786047433
4.23858250653022 4.10009193335191 2.31810423667883
3.04516219136545 1.74251577493538 6.63411903043531
0.499140728045232 1.53551521008495 5.66400160409490
1.66440893356982 4.05166828227396 3.63119269543245
1.36874410454025 3.11543178344275 4.16227133981203
1.17956927591188 4.88871867280981 4.29526742699503
==================================================
Total energy (eV)
--------------------------------------------------
-100.898547906029
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.27927197986470 -2.07442366405950 -2.46381807167941
-2.28780785121093 -1.12891509807445 -0.687641488473374
1.21712671482796 0.133968468948458 -2.02550551204981
-1.35355003485898 2.97706568133808 -1.36635973439052
0.201443138144881 0.969979319327916 0.280057012143635
0.397106131504525 -2.08937965322886 2.03005698816076
0.616937264517520 0.374301375082625 1.94095054349973
0.814798121534751 -2.578562041605163E-002 -2.672979761037452E-002
-1.33839003451838 0.608646803736175 1.02678124490222
0.110456106474855 0.400396590700376 -0.187548320985934
2.89903786668537 -0.211988490037984 2.15670103301541
-0.976271440304360 0.803291391498527 0.773322549434705
0.209348599638476 0.330514034417109 -0.599574736233367
0.818765214832730 -1.11847895246328 -0.854633470993984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
0.609062969067693 -126.659096766619 -75.1970452378798
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.1133605830848 -43.4113099291012 -4.20364193931527
**************************************************
Configuration num. 42
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03774325957333 -0.117236631250892 0.149025989232423
-5.261956500517112E-014 5.09846199391244 0.146026846862646
-1.082243829772801E-014 -5.755545950233303E-015 6.78623845425152
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44631615956020 1.52169154033661 0.333638265975664
4.06039498870567 1.67842009922491 5.39763861836222
0.790194325136901 4.08681757625595 2.02739008334193
3.37593782932716 4.17417353938130 3.78802499345457
1.16722287385957 0.572302830145447 1.60066891075396
4.05758456811419 3.22179047068758 4.94320383089488
1.04722537182144 3.09197680558905 0.777862799638315
3.59929712802297 0.632478882187989 4.16935533560761
4.23863795994258 3.93906134602812 2.39484727493240
3.06907248679781 1.49396664521877 6.71251036906709
0.471480590862041 1.16742909745066 5.82733126377254
1.74084043093381 3.43459801970270 3.44525922329894
2.03491798072035 2.32093252428698 3.11134258333661
1.01685396998142 3.34642743831833 4.24335190146718
==================================================
Total energy (eV)
--------------------------------------------------
-101.521561388477
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.421747200723769 2.09528402702122 -0.884525331146837
-0.152205162633124 -2.41536481298966 1.09695763315660
0.700625316921929 -0.124271709842399 -0.564726725525380
0.366233240507135 0.396326863577186 -0.130408403068877
0.338467497283213 -0.571653486826956 -7.502274523532232E-002
0.385882164512041 -0.357569090959669 0.366898788634906
0.661691355087461 -1.05392764444806 -1.07445499426470
-9.635136749459855E-002 0.333824798332485 0.326102117040696
-1.42306954952531 0.327154531275537 0.969785800531790
-1.34931616797238 -8.975019694254968E-002 -0.358004294505026
-0.134879603562512 0.830633720391408 -0.281769973221733
0.623914265544122 -1.56944735180916 -0.876897022337183
-0.553831020798891 2.09636170880238 0.783542337664801
0.210019332749622 0.106032905370451 0.700780877183657
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.0750518317536 -110.712329897211 -20.2565582770213
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.1139975287786 -45.2684170735379 -17.6035341251807
**************************************************
Configuration num. 43
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03908321964407 -0.108934494577760 0.148375730324055
1.248839387026852E-014 5.06625627683230 0.156495834081716
-1.153449446320510E-014 -1.368672124450393E-015 6.78655618584050
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.49705172693407 1.55675593085228 0.316214276318138
4.04580852799796 1.59123555678358 5.38597582456308
0.727801237470745 4.07956283742462 2.01358647757948
3.35168943114192 4.16097061264465 3.73578484001269
1.24705207905341 0.603213557131659 1.64756288864593
4.09095730400201 3.20336666392877 4.93442344533900
1.04853708832969 3.03866926424579 0.777933965242309
3.41982094185794 0.685700194033363 4.07507861442149
4.11408615632782 3.89422099912326 2.36491371875184
3.03671900846510 1.42243418541980 6.65863339503844
0.507645008223555 1.22309007501483 5.76958611488680
1.76577061107447 3.42395006483095 3.30939216861290
1.98527649993004 2.36465545427074 2.87558467497501
1.20648585802714 2.99845123578653 4.14234210800630
==================================================
Total energy (eV)
--------------------------------------------------
-101.144676145808
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.64518820290247 8.579003295540594E-003 -0.361705179556115
2.834089933747215E-002 0.311450180935792 -0.856229536331076
-2.479951732925770E-002 0.279740081854309 -0.902361999252322
-0.281915371623373 -0.347257965695935 2.28764976311414
-0.533154155742582 -0.922376970242881 -1.28312085600991
-0.553426032906873 -0.680638970460259 -0.150341831430402
-3.669849082202996E-002 1.01205469968002 -0.592411013071023
1.02524332361355 -2.821799420401750E-002 1.25663146255812
2.46773132411018 0.587117616388625 -1.44181740283741
0.112626569161984 -7.709984227961453E-002 -0.151861170526483
-0.193359678716413 6.090919349833734E-002 0.264421729215939
-0.537489397146603 -2.56026214790491 0.848806897611085
0.381055029532251 1.60592565877140 0.454668375846528
-0.223516015009546 0.765262629933677 0.630487162889024
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.7991646245841 -126.265610474971 -19.6314133476724
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-3.19892336530437 -23.2854462982371 -55.8886668755334
**************************************************
Configuration num. 44
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03237636919553 -9.081447331460443E-002 0.140407043727329
3.976951443372919E-015 5.02837382883920 0.166773437314713
-1.005714427141370E-014 -4.100211112237656E-015 6.76988558694824
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41002879523160 1.53782704161560 0.271863557863560
3.96418184757156 1.57911703806583 5.34798523176586
0.867521289502407 4.06663780460349 1.95559618192520
3.30184905446246 4.18358005412408 3.73472508163528
1.12325376564876 0.546684663898895 1.54734710579946
4.06086884662296 3.23887430939942 4.98867349044016
1.05819953008310 2.99971831155746 0.780978543199408
3.35914804519217 0.721652900317166 4.09027233687267
4.18124894153560 4.03336750389304 2.30841837975126
3.04179252237784 1.41188979141182 6.64480526992292
0.426568766277413 1.26078320043608 5.71923005779877
1.66576043127355 3.35802307615066 3.40778809701793
1.83906381084359 2.24126087500993 3.41504210710772
0.811676445298096 3.44259740478861 4.28923536873844
==================================================
Total energy (eV)
--------------------------------------------------
-100.969218927200
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.716062175118340 -0.365428275903530 -1.10171532826381
0.529221151314288 1.88466362558117 -0.282489758155836
-3.55644442971951 -3.02895888237407 1.43785502435166
1.17641551086999 -1.92073903655549 1.745269759615428E-002
1.47928817545605 2.84172467862377 -1.55842636534549
-0.960199921611148 -0.590458374726416 -0.968347782706621
0.292931673967685 0.752843943304629 -1.19775129893564
0.396595072870502 -0.226531496695841 0.185221498861164
0.372074334592122 -0.123158333237750 1.39944894119104
-2.68615903074222 -0.240109405973645 0.974608137219934
1.02804565411003 -0.519663811954116 0.480159039277015
-1.03281625749445 0.206317287277200 2.84655076887661
9.402717930110270E-003 1.04234924598141 -0.528236637959647
2.21123515280340 0.298894355597355 -1.70231281679503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-84.2412761818777 -22.3770018078008 -36.1038334011472
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
11.9189165351103 0.597767960337195 -9.17833781633567
**************************************************
Configuration num. 45
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.275547531189979
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02602366866851 -3.117997676244424E-002 0.102972351085303
-2.300652884910416E-015 4.95156695336672 0.176594366484354
-9.152267260678040E-015 3.365485059584367E-015 6.73400349062424
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47797574948272 1.49047485775435 0.126564890384695
4.11278964765334 1.55585576523979 5.27520620067567
0.737509482018298 3.97080000039066 2.00774247771397
3.36665926091182 4.08591982005074 3.72643220807127
1.02481255869921 0.482994552117766 1.30857422267168
4.07066800842445 3.15822953875930 4.86005447282643
1.22085087096705 2.96983470871101 0.859069089727230
3.83042910343418 0.648756780798954 4.02619188645621
4.18717016591747 3.67835174392948 2.29995125028086
3.06538903617569 1.33036040228527 6.52792283609846
0.700147543105397 1.24074586160893 5.50653548486049
1.53970734975546 3.70793910001423 3.62688812300049
1.28297993073828 2.63574657859153 3.82611345458839
0.934292976303952 4.12211147609707 4.54019123064283
==================================================
Total energy (eV)
--------------------------------------------------
-101.407721781429
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.05291438136312 1.50687422350499 3.05842371816106
0.423026143519032 1.69358687477578 1.24007657408589
0.179700496936361 -0.790151564790013 0.417705150546404
5.875706918907614E-002 -0.673827025764980 -1.02533505038327
0.432699634678005 1.49208337075774 -0.666475678104554
-0.203692204255495 -1.55734539598331 1.22106008109664
0.735371201223070 -1.69380075944134 -1.93105651130712
-1.21625820531651 -1.15059852705067 -1.79574245770174
-2.29490564659093 0.692777692139169 1.20194421499416
0.885229586236902 -0.135759962209878 -0.568135294111948
-2.21326040656181 0.263388845165804 -0.764845656300808
-0.152241391763780 0.106436304196373 1.64244964680644
0.974148881541367 0.263322048547131 -0.311728527175635
1.33773592861709 -1.016735146445049E-002 -1.71808158122080
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-11.3830653362965 8.75695680459849 11.3482084867370
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
5.47317905942889 -32.1832200570082 44.2389761416419
**************************************************
Configuration num. 46
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.00830755823424 5.430452689225759E-002 0.121588169968191
3.678087391092127E-014 4.85559972375930 0.183244652012334
-1.450880875850457E-014 1.478889972044197E-014 6.74603459678417
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.62839907022515 1.52194643565468 0.238569184296721
4.19692333781009 1.74241778997009 5.33151197156171
0.725623753384727 3.88556272463329 2.03094787931050
3.28641298175993 4.15728475622234 3.83625092602174
0.879323250894150 0.515723999189332 1.17422545477487
3.91464066852628 3.39515681277226 5.11980236280188
1.32057712639192 3.00064057060104 0.798775112500108
3.59185056073878 0.930222972770830 3.96476429968610
4.07408427248537 3.71046244031168 2.39992127608388
3.17307346202391 1.22822036998883 6.54912853536455
0.705430653279426 1.37853631060840 5.59383343825790
1.56806184353708 3.84142543903762 3.71751221794614
1.09125378775974 2.88011353714886 4.18920438267578
1.06614283146116 4.68782275263470 4.22236068026145
==================================================
Total energy (eV)
--------------------------------------------------
-101.229897052588
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.107771083572034 0.473901671720397 -1.61614014127823
-2.97981739312650 2.221933299387959E-002 -0.432278522542650
-0.802732043141062 0.606720140070085 4.931900557408631E-002
2.04684840778623 0.953760312781506 -1.07045565936858
-7.136214724330908E-002 -0.942515446486169 1.87837031782960
0.850466554836661 -2.25562571688345 0.722331204801150
0.263103637297972 -0.123755711450815 0.420245392624612
0.913300013449486 0.153695991002879 0.780845673547073
0.876489107145856 0.400195068208574 0.900213552390565
-8.929618593536051E-002 0.548288597609348 0.182071911916321
0.467337940268567 0.143437703170328 -0.483969403677776
-3.26653972900001 -1.38628397334167 -0.802119917273826
1.58438205744671 1.61024058815265 -0.610796360967048
7.620656300113510E-002 -0.204495491830130 8.278167219010964E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-24.6589543855787 -20.4603843376411 -26.8790715222680
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.5655859025987 -44.1050930652007 4.79027977620610
**************************************************
Configuration num. 47
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02070744623890 4.861984845722479E-002 0.128489893413968
3.495038920847605E-014 4.83579786538706 0.146943145681670
-6.430211990713981E-015 2.641561483160625E-014 6.76053134724231
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48550682171715 1.69341362198265 0.120261177449872
4.09949659055059 1.79057103426378 5.31102046839753
0.889186539461731 4.07418521920848 1.94655433189102
3.39860249194226 4.25366500986714 3.67403687927743
0.965522486781687 0.683615891202957 1.21736030332097
3.99004373287196 3.42222175331444 5.06740924574202
1.34458778852270 3.17297515034450 0.666631291181114
3.65037751038853 0.967498942959721 3.94344260312834
4.25913276131646 3.75308282172140 2.46468090883080
3.10317239209329 1.34306459296312 6.58684950010554
0.665451498572160 1.47421480535118 5.44733220808783
1.59205848633027 3.79446497802841 3.57572921186279
1.28957248063522 2.80948022912315 3.94125631314344
1.27742947949872 4.59178470127988 4.38015869855285
==================================================
Total energy (eV)
--------------------------------------------------
-101.303966208064
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.04384240285699 -0.681716449445974 -1.80083661189221
-1.55444034474553 0.770913225575358 -0.176266630345702
-2.80411412196144 -2.16088350722604 0.906636807934479
-0.658324615646253 -1.73269388309720 3.14390925693292
-0.240656791431960 1.59372855064569 0.469889118207801
-0.658688094270913 -0.561396145925125 -0.615605897678629
-0.170347352980991 0.609834457261635 0.469367202801044
0.145360658247771 0.894170440427012 0.405653214196695
2.07592218531050 0.150526356054847 -2.85723952158528
-0.255823914995755 0.547688634115089 -0.820025291468374
0.298021325421912 -0.324830416535560 1.23009903912948
1.47305435166955 2.15473451787913 1.16008278561634
0.483126668441016 2.712869257120677E-002 -3.230948817199526E-002
-0.184068152162050 -1.29258681836662 -1.48491859072034
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.0391437037253 45.1565610457424 -12.2651092148240
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-21.0731899723213 -27.9148946997833 2.78913379311482
**************************************************
Configuration num. 48
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04152989284135 1.520969848854566E-002 0.160204173436314
8.656952495833383E-014 4.84634685381892 0.145670815835250
-3.314329967849264E-015 2.804548335742149E-014 6.73892423768887
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.44578143507946 1.66354691597080 0.147307795004184
4.09141950187553 1.71627659029281 5.39421530837338
0.780523158614422 4.01616261184830 1.88086406676880
3.51470405282751 4.24921797576349 3.66559970433419
0.742662092677366 0.893985564476165 1.30094320987609
3.98860442023587 3.21351276264670 4.92940589491742
1.25857994943171 3.32819730998078 0.441055139853337
3.65954870205678 0.917937178567333 4.03048500195349
4.23928528227982 3.77938875629635 2.29785927936616
3.01117799187587 1.26815901006342 6.55047953843882
0.672871926839045 1.47054137626658 5.40854101648299
1.72842505844060 3.79815032322345 3.48279366275506
1.57937724038621 2.72775952630078 3.78892216850817
1.29988724023901 4.68294822695435 4.29427010140445
==================================================
Total energy (eV)
--------------------------------------------------
-100.802602464508
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.01481054891826 2.31050815550864 -2.56725262049581
-9.109440138504006E-002 -0.725258443104398 -0.882700869534301
0.980914257607327 2.09595343295187 -0.827337318851408
-1.59744568413096 -2.44212091269452 1.56613475951605
-6.549888149855679E-002 -2.77608343817118 2.06713777336416
-0.467915634477132 2.95696923960391 -0.619303295734934
0.183151593715073 -1.14005371795704 1.12015025680966
0.393707126039291 -0.382320603693537 -0.428862260061908
0.273272520322441 -1.166671894616322E-002 -0.322792935472836
0.344642925639659 0.440171642939561 0.392997268136692
-0.419578603088579 -0.717587906270382 1.57376473999364
-1.02874718514064 2.11098324308762 0.644428278061537
-3.921180074102758E-002 0.984293238543376 0.187203261483101
0.512894253955616 -2.70765805538670 -1.90091320449483
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-0.722797851795511 -43.7580515708102 -35.0248029092246
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
19.1100948992328 -27.7309838663002 -11.8673586163485
**************************************************
Configuration num. 49
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08988019762345 -7.491303204290406E-002 0.247289427974544
7.759898629240029E-014 4.87356294728373 0.141622959854860
-4.034337520058973E-016 3.839267670432113E-014 6.71965228206548
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58321934366504 1.57357516845098 6.81633305171770
4.14851275349248 1.52060878663641 5.24078958556053
0.836446863283039 3.99837267211108 1.80203184471572
3.48457268842266 4.02388224355095 3.73218240568610
0.795789505964615 0.770691582591559 1.15737823921787
4.01803151386596 3.10056033764660 5.00265172648825
1.52642141695450 3.11774844863274 0.651113139465223
3.60257942491340 0.803628412877816 3.89561964068052
4.28936669234846 3.56083359952043 2.36307955708817
3.17102318355367 1.22084996951927 6.46136119465610
0.685359592418377 1.27235141195565 5.37272643354801
1.65693750350410 3.93926707222401 3.40447215445767
1.34825490632150 2.96885290733128 3.93278080086691
1.40408156470762 4.72219683408950 4.14269369323246
==================================================
Total energy (eV)
--------------------------------------------------
-101.144804501052
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.739392671590216 1.15488919690731 -3.09018449859202
2.07110780895474 -1.042747623302526E-002 0.134763483431323
-1.85211613320133 1.80340031257038 0.621626322406044
-0.625469950003802 8.816224893556078E-002 -1.25179980508390
-0.435760116271848 -3.46790090876459 2.40747170512763
-0.304982086946546 2.04272928419084 -0.761849789448845
-1.449826870275391E-002 -0.259225283892284 -0.955915468210197
1.14190454642502 -1.37953163506082 7.711420358462338E-002
1.49708502722671 0.541298653197713 -0.220925843259559
-2.02413187247804 -0.570340323781137 1.62174810046591
-0.673263509249759 0.852855340072401 0.642813870548560
0.970803711321514 -1.72007167529708 1.97089528615422
0.181963943169605 0.899021289786309 -0.761004319113506
-0.678250900483718 2.185172517301542E-002 -0.436514662718463
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-82.1631678897079 -8.67361153167736 8.59436822785065
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
28.0306846009255 -27.0185909033630 -49.8626601883999
**************************************************
Configuration num. 50
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.269815796886913
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07416459322620 -0.379218345288451 0.265221438261179
7.686506504124039E-014 4.95185167625185 0.167389296631136
4.004904580727036E-015 4.025505154016881E-014 6.86537023807489
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.28087343499183 1.48269663103396 0.268761289908807
3.99142098074228 1.29644661130950 5.57759677267985
0.871852364869938 3.92233401952159 1.98234690725260
3.59867177050534 3.78224803755988 3.74959559294421
0.759722346579959 0.665178783996683 1.53791903231518
3.94400495171327 2.86082764382349 5.04855563560647
1.59496681361381 3.11131933383359 0.707748899408133
4.01352897917505 0.433912910162307 4.06442474155328
4.36936013824652 3.27636046047892 2.33070883750676
2.80758216599805 0.962828169647510 6.75653554809226
0.373311321916043 1.42174300051919 5.80982712670680
1.70162247638267 3.81657282953227 3.59318133488922
1.27409280740604 3.02210071577573 4.36468188095162
1.59349363622292 -7.792556069942431E-002 3.92351545624851
==================================================
Total energy (eV)
--------------------------------------------------
-100.448760873941
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.52807330983543 1.95868316562644 0.757193037895378
-3.11587425473453 -0.307290316809107 -2.68130678486986
1.33769399486374 1.27197625750931 -1.08996460856601
-1.08874070168657 1.30560695639432 -1.082377934943560E-002
0.666838360830808 -1.08185078781293 -0.390600220714163
-9.651407724604431E-002 -0.815696926208325 0.686541896024529
-1.58206281664660 -0.774006941219063 0.609892356049202
-0.850854345797807 -0.888873856537152 1.31964288884690
-2.00887344338301 -0.301600095484906 1.63175522116532
1.34100169854004 0.235994162119570 -2.00429327357454
1.71678781470362 -0.527896233697212 1.18909247104348
0.751326037225294 0.142918719233128 2.38260985364897
0.812232564719192 1.52099555882103 -1.69109647123478
-0.378122691165382 -1.73457567681177 -0.711423201360801
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
2.85135562740175 -125.990650133876 -97.6613384082419
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
12.0300115580114 -54.1550949931662 49.0004121520003
**************************************************
Configuration num. 51
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.03420114579344 -0.340993181908896 0.309479235338375
7.651373248319272E-014 5.02889934422446 0.134699848279010
-4.591496110851106E-016 3.102126822854189E-014 6.93605986177278
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.61380416730180 1.39239084231963 0.254028349186161
4.21032624597564 1.29209255542884 5.53607950773709
0.951880288961954 3.91127405920130 1.87729932490297
3.55845250499283 3.88142690092137 3.87264300236305
1.07011687639210 0.542733327991360 1.42382334838499
3.94971957182702 2.88873751306349 5.17263713282905
1.52539110220138 2.99707437169426 0.532059145071213
4.04572059164789 0.323756064316447 4.21958416368340
4.37268088132807 3.32264494568920 2.52999315600156
3.09299410806035 0.996402203887512 6.79612367377972
0.616308206839386 1.35795134475776 5.87426021562813
1.80167357765605 3.68997158942663 3.49177613285657
1.51340733655360 2.73701716154997 3.78275826206283
1.22491560085186 4.18606362546023 4.12921962952777
==================================================
Total energy (eV)
--------------------------------------------------
-100.989788216653
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.561681065769286 2.47682804106799 -2.71740971564091
-1.38661087049669 0.622305617572416 1.33173024773048
0.305706846488645 0.239919148112317 -1.18982141991249
0.651479883934126 -1.58974509381400 0.140728343578292
-0.873812450797364 -2.81050364755272 1.93516498163896
0.205515328910917 -0.656655511483223 -0.678157551165615
-0.868662644109758 2.12002439717724 2.91217988636528
-0.237416534026926 0.798747506781496 0.294953259002560
0.602491969467994 0.417990522872630 -6.514421619758444E-003
2.14566306631314 -0.577050494372177 -1.81950614576669
0.315228441080411 -0.699869989212216 -0.509344726379434
2.20701404782703 -0.624909530993688 -3.18920065407902
-0.128144213621147 -2.67341267670590 0.502918555981670
-2.40634925026195 2.96621911873600 2.99368112104925
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-6.85882111575599 -24.9692317451413 -43.6808618953187
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.8248386277408 -25.6258516830491 -18.1435679552876
**************************************************
Configuration num. 52
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.01819215690144 -0.307759798355903 0.323491856712073
7.334874703112737E-014 5.05163505989940 0.134559382529459
3.278874802447392E-016 3.602042426020794E-014 6.95011958129950
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.64805445117398 1.53311740760850 0.272347455919042
4.23674956227624 1.34463265770029 5.60044040434047
0.972870065060152 4.05006437076072 1.98623543020069
3.56424173863913 3.94378016907740 3.94169454515115
1.11189844169489 0.617608413092743 1.46015256136929
4.02314169918734 2.98678584952975 5.22816683555916
1.49776299315636 3.08897095155360 0.740604964271337
3.93874896459419 0.460550929970735 4.27160004487846
4.42138501524216 3.50305672908051 2.62505643140005
3.17641205900980 0.963691442593774 6.83755881082745
0.743724175702031 1.37408714211970 5.81238511111181
1.81007955434192 3.71595705679356 3.56910069056934
1.65337648430653 2.52364121275299 3.72654386503851
1.10506020617826 4.52449875777151 4.14153348205920
==================================================
Total energy (eV)
--------------------------------------------------
-101.266563363592
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.455262076403143 0.193784584248942 -1.78431861877202
-0.540852031724848 1.44383876385844 0.750353766398863
1.10904672344185 0.236065797546468 -1.01957293965151
0.255027137934799 0.148400631232581 1.03652537693334
-0.274636093316591 -1.44677991111451 0.688213828850959
-2.098875014256829E-002 -1.30843929820700 -6.352291621384369E-002
-5.123883543061688E-002 0.302949468224683 0.267539688308464
-7.367950819310262E-002 -0.732590828238717 -0.340736414430267
-0.488364017718551 -1.247115344148090E-002 -0.351050453254811
-0.425811108842547 1.07889235076593 -0.449063471294042
4.443565418323094E-002 5.173505338185317E-002 0.526030694613811
-1.41851155709630 -0.320702822585664 0.752120250378459
-0.241752445086757 2.68305462245593 0.190025523143569
1.65450962611793 -2.30399782054689 -0.202519323447728
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.7227187551010 -150.813329649839 -51.2569177474262
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
50.7807162753190 -20.6536112215431 -16.6254449393715
**************************************************
Configuration num. 53
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93046131590532 -0.268445531892862 0.340937831536159
7.119663782443281E-014 5.07561907124644 0.194933242880974
2.256667218309777E-016 5.076648274519169E-014 6.99369933822286
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.58211445456404 1.57217072351717 0.351727192696005
4.13826771123830 1.34317169138979 5.72123611403096
0.921376819118501 4.07699900674670 2.03430606693217
3.47528024233435 3.89921247410515 4.02793585321723
1.12744204103407 0.487544220659109 1.41837144005238
4.18852058008606 2.89027065629334 5.09540397219694
1.39067557586939 3.10985047810814 0.862494951840628
3.82524098228756 0.350651629579559 4.41271260266919
4.14290320377109 3.77890093601590 2.49569643545010
3.18927190842653 1.39201794669553 7.02274926652948
0.818415329940963 1.23046014003399 5.93559389037730
1.71089281717285 3.53016494289695 3.64228132782160
1.32876628288688 2.58816623245267 3.88581770093044
1.18403734807647 4.28944401817018 4.01760506719452
==================================================
Total energy (eV)
--------------------------------------------------
-100.544929573718
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.564246290185606 0.861026095972378 -1.07417904910404
2.13626577417243 0.235591839090505 -0.909777592226638
-1.48349835251150 -2.25397823373574 0.938998671025683
-0.120103105256663 1.315457992392760E-002 -1.26538852974209
0.840406148987310 2.22490928338682 0.454604219958852
-0.641409597084901 -1.21865216963100 0.648136808874242
0.100958164271732 -1.60750586141224 -1.63519156451392
-0.275853920679319 0.238572339279869 1.13506324271251
1.71777882014736 -0.347431613017246 1.30126721505076
-0.305912112016125 -0.529011196832067 -7.401534264018519E-002
-2.29078081908399 0.753756557589315 -0.772979942914966
2.53369510235844 0.135873718295955 -2.73288120541241
-0.425933086643067 -1.38943523207698 0.628437762620729
-2.33540975842537 2.88165807475766 3.35529765347719
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-38.3949047596839 -6.11464538612663 -26.3676555219085
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.4065632239476 -18.3293821299040 -82.6604000598281
**************************************************
Configuration num. 54
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.95089684815848 4.745072896769474E-002 3.240885044700843E-002
3.925319238501493E-013 4.79650763958621 0.257720319049113
-1.425027718128970E-015 7.205614105469730E-014 7.22415290238251
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.47703540671034 1.61396911189738 0.310909089551597
4.06243462523149 1.48924017824602 5.85698892807132
1.09522489473458 3.89969037075047 2.12490394388835
3.53322866990247 3.96536732371773 3.99458866314115
1.21059639366057 0.769499977468124 1.71652630070475
4.09754793111161 3.02313632396050 5.25542677841979
1.19080209973273 3.22198361281243 0.669880032186615
3.49244451694112 0.620779122934736 4.50660223176950
4.46407135247115 3.74099067904849 2.67510727901283
3.02646276518831 1.39747587084887 7.07004540039874
0.582643897223734 1.09146273183278 6.27444845592063
1.97848211567123 3.12296774014486 3.60415611314228
2.51094282155599 2.10182644469508 3.34988751533097
1.37625660419676 3.27911011424597 4.56708743848388
==================================================
Total energy (eV)
--------------------------------------------------
-100.949135311117
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.518611383358186 0.172279359957660 0.678546436636836
-1.96740742386535 1.15610225561558 -3.78630406767000
-1.72213019080668 0.227161437737472 2.74196518392443
0.764223322431524 -0.982676431225115 1.44541534553400
0.538265306527123 -0.427656424366233 -1.19071233677970
0.393855226841726 -0.461575323143285 0.581647734268865
0.637379998219305 -1.55096359573512 -1.03154276887169
0.766361225497432 0.402262729675028 0.656751943889626
0.151182052049149 0.859481186238387 -0.422711695605923
-0.588377674172850 -0.118042425274646 0.924796773206621
1.26832805581789 -0.419010987957440 0.922733861707514
0.490455094764771 0.527342075208818 -0.968253159807722
-1.63551895570437 1.54765383205145 0.802224510730149
0.399456333904051 -0.926041763504158 -1.35014715314470
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
29.9708587244111 -58.4858008042911 -95.2693206345895
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
7.83924493790503 -25.3610145340460 16.9582191913709
**************************************************
Configuration num. 55
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.262560921476314
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.04934819398917 -6.645230101260979E-002 -5.352765038983081E-003
3.908878690198762E-013 4.80270012100796 0.161295868073742
-2.781327051051794E-015 7.211790641711631E-014 7.22725200833508
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.41322227808795 1.59570831823999 0.367261493863048
3.95315643545098 1.52875093857478 5.74394888345722
0.901416530979691 3.90667822103614 2.12211446000045
3.57957044363823 3.84732194834252 3.93805510162454
1.18593195316765 0.696367720302303 1.69476831894078
4.30773036484444 2.95663736148434 5.12414384694897
1.08071697064208 3.23400616816636 0.681989841703933
3.66413922781320 0.508442221739573 4.46422893185014
4.36841528612454 3.97707693789478 2.55613539036324
2.89360489128829 1.53305308220319 6.88979173936970
0.416200640461803 1.24381559047508 6.42021194285246
1.96486877666867 3.11884512120322 3.35212318662047
2.02666575984458 1.97300264386284 3.03636044331728
1.31279985369444 2.81568630850693 4.26569943282832
==================================================
Total energy (eV)
--------------------------------------------------
-100.922211274069
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-5.902417840398878E-002 1.83202270338261 -0.538110273127793
3.17998240079597 -1.86582700005202 -0.981038576549201
-0.735086108631460 0.942426372000114 0.403241530057787
-0.814524186004508 -0.411438177505265 0.604489823531630
1.12738637676549 0.912567632654470 -0.275139824053281
-0.691036984601591 0.779859314327449 -0.939064734351525
0.581948019571585 -2.21611936058039 -0.639324854119170
-0.634004333502717 1.35443678780793 1.10600067978073
1.10020446020644 -0.800442517134634 -0.810584481165956
-1.39712455345342 -0.197859153980802 1.78652716200806
-2.16169498067180 -0.975125398718007 -1.34531684897923
-0.835733907356187 -2.66739658666581 2.34598327785155
0.663415285701557 2.20956646840281 0.121669546386021
0.668634813900139 1.09514416867861 -0.836546101505539
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.1276619939793 -2.60278163320632 -15.0453788909126
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
2.15010051641468 -15.2996521106340 -21.6025280948049
**************************************************
Configuration num. 56
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19629511274369 8.318098435667813E-002 -0.228427958716842
-2.845152823201718E-013 4.88134829334063 -8.611628462306781E-002
-8.639077781472722E-014 1.219185558774603E-013 6.61653727375084
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.65680113954142 1.70608304574584 0.144019168952661
4.37661721841539 1.63781552375215 5.02099052269689
0.927176697039166 4.15395210386794 1.73857836454295
3.74152304841859 4.02058163481823 3.34846636279690
1.17372907683378 0.807230772264821 1.42315562537013
4.39808172639066 3.21493194924320 4.62563649890400
1.56116915616492 3.26383410245418 0.515746756156637
3.96523590122970 0.741670614471931 3.62849312939404
4.59797704245877 3.81165000344539 1.86730280310834
3.24618558221704 1.27684074316219 6.33847032871042
0.650744981628854 1.16265029010817 5.55254807934255
1.86814933953364 3.41619392685159 3.20102482391180
2.06947653417115 2.40320062146008 2.80466496039253
1.42092975885740 3.48404628876593 4.09635311123897
==================================================
Total energy (eV)
--------------------------------------------------
-100.779098095699
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.82824007369648 -1.64392689535711 -0.605785039493353
-4.53506276232124 -0.851769623964544 -0.405994134210987
0.715047934934994 -1.44343372933928 1.69283583887679
-1.24147109034814 -0.398817339791886 -1.91142798953019
0.209573086644218 0.784821525836186 4.158469662469777E-002
-0.343070299949714 0.149808731258555 -0.106464225928381
-0.404788594459891 -0.123072208858689 -1.06780249756911
-3.600673941250475E-004 1.30758802518290 2.06218583081171
-1.54153314284276 -2.443740981185484E-002 1.00949316939721
0.228499828432146 1.17155254686185 -1.77996265503516
2.75915983180127 -0.136372142251285 1.30278954120253
4.29726412393668 1.24662405766429 -4.29291856688889
-0.482736775049615 -5.890709911484783E-002 0.685748270849018
-1.60703578903141 2.656413561244376E-002 3.37578231662609
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-76.7667265671467 -2.27769586946449 -34.4164780564979
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.4022550058286 2.47458443088811 66.1181727406697
**************************************************
Configuration num. 57
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.24943440525588 -1.503470511359845E-003 -0.155465378634524
-1.498901695451386E-013 5.00909787323998 0.112359922715236
-9.072487574676935E-014 1.295843910236391E-013 6.60889056025127
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.25270982221939 1.42661475849533 0.290718978179065
3.93993365619320 1.57612505472018 5.07373209661474
0.753089915202189 3.99025827504081 1.92467561333182
3.50598688240495 4.11906936216408 3.45142033769212
1.28678922751194 0.535629479170783 1.59681699693311
4.19560434502658 3.24967292792573 4.73353479734486
1.12271702349824 3.04000580549393 0.686056629112767
3.60883467542238 0.805438753517502 3.65459761958399
4.31043075153872 3.84488213344762 2.09180458803040
2.52107224051388 1.50257770486403 5.96511610218630
5.10390632427126 0.827055113481940 6.03397602131674
1.75913179049677 3.29742553042266 3.42656451367092
1.88799801808930 2.21604418397872 3.23563396611827
1.36029373677021 3.35270455906750 4.38810575520381
==================================================
Total energy (eV)
--------------------------------------------------
-100.807123190415
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.46267396845332 2.17429664722612 -1.07670507435695
-0.830963131506392 1.30082951711471 0.790747838438206
-0.748126333846364 -0.985863912566404 2.64587866143541
-1.14951974408330 -0.412236642535661 1.71515910674484
0.141723972783105 -1.46421513538061 1.16090055187859
1.068820215987315E-003 -1.76967214791470 0.127114618727052
-0.416836604582885 -0.693894787766246 -0.605601395377266
0.542383556807292 -1.82649546457057 0.538375367630666
2.12197930697137 0.492065940462769 -1.26226052663930
1.78516740970639 -0.783419156311617 -1.11698785995401
-0.164074320114147 1.74284136131236 -1.37019691880514
0.967248480004360 1.29051084374714 -3.09657361416161
0.203359964500520 0.319919218963279 -0.174739466697734
-0.995144053448458 0.607091980251262 1.72631807946600
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-110.728439979554 -133.174635093388 9.79266916125032
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.3689794190874 17.1098071874652 -16.1328009131283
**************************************************
Configuration num. 58
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.13581307307679 0.210413960134606 0.367226500355217
-1.869511216362617E-013 4.96905262151984 -0.142473436446776
-1.181025878192642E-013 9.159075332576665E-014 6.66840159418263
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.849595299686656 1.65064045098711 0.176409730847397
3.47856201622442 1.69837818980691 5.35853361106575
5.12327465404149 4.37188822515032 2.18706284060927
2.74772032703243 4.18066419491519 3.54168413033534
0.441826836013391 0.645878406077248 1.46622995710657
3.27801651666789 3.33262051481548 4.79919056941465
0.670464110775248 3.11245889776721 0.766975112399014
3.13919250280647 0.827291313088393 3.99440531416338
3.51214626727883 4.10813266719233 2.13210330025199
2.49108072389436 1.40565914563701 6.72088019168065
5.02936265454214 1.54325355824991 5.87229363301320
0.912485237052094 3.74825758872521 3.52178061132643
0.769717558554196 2.68692937137610 3.56690842619837
0.633823687106821 4.01240463400548 4.49197902575692
==================================================
Total energy (eV)
--------------------------------------------------
-100.831044414777
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.198353141869737 -1.76897849385011 1.53742181044297
-0.951330831754726 1.70134886723487 -0.185321182647507
1.72639429035771 -0.551993359880812 1.20036687205859
-2.05349619785539 0.819057935798831 0.476562790899616
1.183568677973679E-003 1.33455424106089 -1.35157515621540
0.959386766747372 -2.61770966597808 1.78246225121240
-0.314830057025841 0.715025784676874 -0.494167315986902
-0.220478341997600 3.547149688725740E-002 1.75320574679028
0.530370266057383 -0.880430448691969 -0.794949173405733
0.110988954663917 0.296746381082647 -2.62278645947713
0.602041221204996 0.140203210582316 0.771869222052063
0.537531787800572 0.727265588966543 -3.37183814784920
0.435508511147917 -1.17484887606333 -0.225668250744601
-1.16633230247230 1.20052600573974 1.51796729526475
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-69.1357314493080 -22.4860211111184 -68.8598863686036
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-36.3676057799337 39.0538997243198 -62.6779927954371
**************************************************
Configuration num. 59
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17130126727807 -0.159368722259442 -0.100725302301341
-3.671768030231759E-013 4.87204020416617 -0.166249829459660
-1.218816218354465E-013 9.848030301756998E-014 6.74879285277513
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.634294405425415 1.14961393639016 0.250666773257228
3.16994950785278 1.15658643152310 5.26981664742747
3.030767845456738E-002 3.63709388947068 1.78981284662345
2.73388692807568 3.56422581389735 3.50763916866097
0.263823470015230 0.399200520108820 1.66402201910815
3.23074622280296 2.75084673383831 4.92050647866243
0.403675497065614 2.73840489891269 0.472815877639796
2.95361200705987 0.383341062245267 3.83424783225514
3.67602294147855 3.22627346495209 2.10504106541369
2.13464761781159 0.779390368971792 6.44953979704520
4.65516126848146 0.795663999274114 5.80052746083583
0.833111097526320 3.13604249746182 3.41675315550956
0.722274493437660 2.04016572175264 3.69578438174074
0.350853809075325 3.65812777826461 4.06910604046411
==================================================
Total energy (eV)
--------------------------------------------------
-100.920347017357
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.303956435970400 0.269474849098847 0.283495935589632
1.23230683828540 0.400030730405603 -0.517918938696218
0.949702401897534 -2.045490413271073E-002 0.913786934180148
-0.373999440676333 1.000282542314138E-002 -0.436104517577864
0.514618814527607 -1.11710810562975 -0.647700776454162
-0.391597159774116 1.01371914797156 -1.35306782612330
0.829116930138365 1.39438755937058 0.933548100026625
-0.410462419116573 -1.66056556319398 0.718180292229125
-3.25346996387324 0.124627613678348 1.62962989305242
-1.13368457377217 2.471554513380241E-002 0.323966922786595
-4.118935465307744E-002 -1.51771818372095 -0.793172937936134
5.16177018280342 -3.49786678429878 -4.91309694850409
1.184964328141925E-002 1.06035208403767 -0.685063077632391
-2.75168969408972 3.51284856260916 4.54398827314709
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-30.6031449983390 -33.6413782964272 -36.8769875720296
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-2.22501472036978 58.4331233295945 26.3989843398990
**************************************************
Configuration num. 60
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.243587092410719
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22226508601940 -0.116374046008098 0.114926472901579
-3.633216343136019E-013 4.74355046617886 -0.223036740496337
-1.246839833474143E-013 9.205048985536280E-014 6.89191867221618
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.653182347928747 1.20685419386652 0.377736339771133
3.23927555625702 1.29221877950597 5.73188470924460
0.114329896662355 3.62880456165645 1.98103072132338
2.83499254241100 3.45875332981402 3.86658025575149
0.210479354802996 0.449995899092801 1.76508717771017
3.38428643854866 2.78843263521821 5.31241819304706
0.526846743393231 2.83306486936434 0.679568134696973
2.84575460610383 0.318806689156119 4.44833841129464
3.76255086050005 3.29029412381835 2.53117328386349
2.15409949603418 0.971163199003594 6.88605255672748
4.69590174429973 0.658834864922953 6.30050857225252
0.992127090210191 3.20908927369223 3.73891139151328
0.762425444488321 2.04818566362958 3.73754822982823
0.575617565546766 3.84710193382928 4.40738158910224
==================================================
Total energy (eV)
--------------------------------------------------
-100.949044795069
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-3.09046724641036 0.479545603920689 0.618111776035176
1.72750832618726 -4.16703725359086 9.300737017999991E-002
1.473144632099147E-003 0.823121937561791 3.34161657423171
-0.821505804780943 1.23726655970032 0.248174939385426
0.775959969792638 0.600632872194164 -3.454145695271347E-002
-6.219743869185991E-002 1.59824191866706 -1.42362951397919
0.307390190627407 -1.46345079736068 -1.05292143965003
0.560481562578387 1.42890393580960 0.463583439271311
-0.617368700402181 -0.739457826733051 0.243869569057396
0.978777829403640 -0.312180122604757 -0.230197757435207
0.205535075341681 1.08038842155990 -0.131098216394643
1.62769088138242 -4.20421459150788 -5.32201049387723
1.688514024689339E-002 2.13009794467034 0.643425765028308
-1.64871896734021 1.51278431516431 2.54361951428624
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.9612353978480 30.9706557142828 -37.2641835491138
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-4.94648468751647 26.5914047710806 -52.2128633689556
**************************************************
Configuration num. 61
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.14842112281303 -0.130221495349738 0.243254173102236
-3.751393383398794E-013 4.84087403859011 -0.104710558970600
-1.321572427156807E-013 9.680764092216594E-014 6.93467371466798
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.613673357362057 1.26104967196508 0.341338467713032
3.31590836409052 1.23691020958572 5.78155915504921
8.704166207317329E-002 3.66695323691442 1.97155183104813
2.73593296277024 3.51297942079622 3.96488082074455
0.258808298500148 0.428287519940109 1.69559930735311
3.15820092061759 2.78597742407103 5.36051743246437
0.615836065080735 2.84188263383431 0.735837341805448
2.89192029728138 0.308149507239139 4.47414222025391
3.68230498640007 3.08969376928077 2.73712004673610
2.26856688396955 0.958799447709115 9.587171396413877E-002
4.88020751998414 0.918912666616517 6.14892919140382
1.00224682499362 3.36857634087490 3.44952026544529
0.404256151912916 2.54092119883322 4.06464899661745
0.795943383061362 4.15498446911355 4.02463375571167
==================================================
Total energy (eV)
--------------------------------------------------
-100.893212326607
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.52725641978294 -4.679538926821542E-002 0.120042122065044
-1.43583433811648 -1.41827121377576 -0.483707588490369
-1.44179502963624 0.855270023766695 1.46934799845049
-0.145049783352137 1.43991495995596 -0.249993157410257
-0.862038899541002 -0.339039595986263 -0.674913536373986
0.167088128645294 3.632934945239985E-002 5.751746355824727E-002
-0.437100060115405 -0.813327400151136 -1.66484823081031
0.516201690611645 -0.238329904902956 0.319878959477230
1.62686352576456 0.621007936151697 -1.68394079896608
-0.752349042948951 -8.340487690351669E-002 -0.620034464248279
0.148554451785680 -0.242799063696415 1.00481398273287
0.373773929413039 -4.85780727782630 1.15795474177762
1.49285328500297 1.16662718307560 -1.35013582670245
-1.73910342213756 3.91455228237311 2.59493796255298
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-59.1430579806676 12.0010593901587 1.19962823669378
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-33.2077297317841 29.6720845442886 -1.49487929077932
**************************************************
Configuration num. 62
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.94888821616020 0.107711965731488 8.076911813654307E-002
-5.441775853652621E-013 4.83047620027970 1.674974422614479E-002
-1.322137325108396E-013 7.884943851368902E-014 7.09751657279914
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.37807702868341 1.29136160181581 1.23779507221569
3.92862477913237 1.40152320576153 6.65657626312133
0.636560846641451 3.58600740925676 3.02693197437906
3.25265416720692 3.73279778645717 4.87907019312112
1.12532033395318 0.270551820700367 2.49721454643148
3.82764767201539 2.95399765751644 6.23552893329316
0.945531186887335 2.80006521464491 1.60200565690489
3.45401220601618 0.480659245115425 5.41731146690739
3.98430859748484 3.62711547604853 3.45047315711038
3.03786559091842 1.25843626360987 0.937557519176253
0.673600080031873 0.909285359793617 6.91018621412540
1.47198884167958 3.50829230593898 4.67356350873469
0.918867622500269 2.61648526642594 5.32336976965202
1.22876580067156 4.56968998836985 5.00906119194482
==================================================
Total energy (eV)
--------------------------------------------------
-100.969405062453
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.72605350057709 -1.27051856754918 7.946903159269381E-004
1.23840682980874 -1.13535362769719 1.25607762704317
1.05213878921540 1.62061539403300 -1.08090704759817
-0.271620328313189 1.09883136565250 1.89268700432811
-0.547986108661670 0.668448161853599 -0.232732646843562
1.703944282236959E-002 0.210474561112090 -1.19483326369160
-0.341601721556023 -9.463395273524546E-002 1.30774209514807
0.151276815850167 -0.241403567208638 -0.502626500017907
0.526163306752629 -0.531192835661695 -0.587181707738066
-0.460952789396241 -0.299393147065893 -0.343704809704719
-2.72188837993093 0.454645725532847 -0.234069462820302
-1.59224291589610 -1.83819866368337 0.757246228935620
1.75449041388707 2.56595184815499 -1.26676621733394
-0.524484102222081 -1.20019537955618 0.226152707201981
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.6217775495652 -28.2003667073318 -68.8924545742212
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-18.6746988586999 14.4148771702879 -1.97054138568702
**************************************************
Configuration num. 63
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.92791608353838 0.177974737877900 1.614172138583676E-002
-5.645925982532527E-013 4.91230840407096 -1.025378579153239E-002
-1.309511822062534E-013 7.198312991182765E-014 7.04240016569933
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.39432574457403 1.31674877205863 1.21954813121941
3.91930711290708 1.58808326299980 6.36025970145898
0.665972244551872 3.71742963884836 3.02672266649868
3.23436863990243 4.01908390228033 4.80402114651469
0.849557991542362 0.277816125005737 2.46763853894026
3.85644217274248 3.19201440073637 6.11318475192287
1.35710973685555 2.78050211760949 1.92578459697677
3.43734681519302 0.770035270034353 4.99284359014581
4.04865149705930 3.57425218618099 3.43696288617644
2.81729340671484 1.07275372975566 0.445604264594696
0.454486473183271 1.02985702789095 7.02106233254088
1.43120947947171 3.71427143563043 4.71097572319308
1.04391840847724 2.94250973244584 5.27521103493042
0.909148043810016 4.36899576597040 5.23019871993485
==================================================
Total energy (eV)
--------------------------------------------------
-100.728246908205
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.676465087476794 -1.23180284108287 1.87220859681135
-0.954775772761284 -1.18542537037425 1.29006230757552
0.450370662004650 9.293390576367751E-002 1.44172893659947
-0.449871304727820 0.443769752278817 -0.114833428945040
1.08784755700772 2.66985664684807 -2.08536352325984
-3.798325570423147E-002 0.166673646328828 -0.409394637074347
4.311411002100316E-003 -1.15325963900487 -1.02652965253366
1.22936562596898 -0.364145006042156 0.829258184255204
-1.14669800275935 -8.353410308888994E-002 -9.839244503856934E-002
0.485281847444306 0.495815665708176 0.966132045213440
-2.58905981000449 0.372419784356702 -2.20735013315971
3.20819680060402 -1.73242176220603 -3.63609479373081
2.665312164621328E-002 -2.86661626791116 0.931598458836837
-1.98317206768757 4.38807815500808 2.24662848336762
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
18.6203379270818 28.6696390230829 -44.9480005434965
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-28.4759166923462 16.9409960064638 21.5909383005251
**************************************************
Configuration num. 64
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.89704233945136 8.804339356718498E-002 6.088145916299240E-002
-4.981581039616705E-013 4.83219524713351 -0.112535988339429
-1.227037222188748E-013 5.952428334615488E-014 6.73389002110100
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.48480952005189 1.19458956193907 1.05224150265041
3.87002942649157 1.30106677420609 6.26090225441752
0.537339850969696 3.59792383232270 2.71196352718908
2.99220639826776 3.73190003325365 4.43881870343439
0.990555147213428 0.279953784649582 2.33905357818066
3.84432577208359 2.86712094889904 5.69301033372825
1.13486065881345 2.62483530856741 1.49346268644766
3.22401787509349 0.442825400432587 5.01453117036851
3.78526142068708 3.65476807051980 3.02327828959658
3.13871731146286 0.925853414825770 0.898459503537772
0.536441807706101 0.874669495306397 6.52146863849887
1.25310650443092 3.20254682710377 4.31564020169494
0.859458934518397 2.20826780337439 4.73023089811688
0.557632233990429 3.89642896233465 4.89116047763944
==================================================
Total energy (eV)
--------------------------------------------------
-100.968553444980
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.563062263041360 -3.29850896250258 1.64770070620105
0.620933365025808 0.977799115176054 -2.06187249852372
8.817969744698981E-002 0.383785854986071 -1.47950046429547
0.740123354958604 -1.17787560234459 1.80097210930838
-2.852063086217100E-002 -0.716605716229802 8.571996264322463E-003
-1.68079229529223 -0.432486649918444 -0.162812968363644
-1.04799297558802 3.78539001614059 1.19495749098636
0.222594582170620 0.553767916918221 0.610687286251778
0.817622961953320 -0.723847461836507 -0.890909218884493
-2.48717393669036 0.527429456788101 0.323924909815376
0.401959963676044 -0.590032927365160 -1.11839797059560
-0.983820923727324 -8.063286826918532E-002 1.08846348718828
1.34755467189902 1.12844855315846 -0.886991649038681
1.44105192502527 -0.332023979814427 -7.253649719302024E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-10.5133489269672 18.4101474027181 18.5779923426362
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.50646712588775 53.0878657299546 -13.8865624156403
**************************************************
Configuration num. 65
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.226580671039467
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93937690036954 0.220327782350436 0.183579338914488
-7.063726994699014E-013 4.84954381749747 -4.878150924618718E-002
-1.032450260760406E-013 5.030600128287212E-014 6.91412428386049
==================================================
Atomic positions (ang.)
--------------------------------------------------
1.02959350528409 1.29122112015274 1.37087516046909
3.53211911251388 1.52380561201260 6.59210150848835
0.286392146438209 3.67133250339222 3.01956210656347
2.82669353239888 3.95310760872485 4.83402873290444
0.730189040171724 0.316669429064730 2.56071913421724
3.62342968277390 3.10130434410279 6.18337505305813
0.533355813749390 2.80492305495682 1.58797633977219
3.23686577998635 0.656095851930118 5.20495677021832
3.60708933931185 3.76097937627241 3.39773096962080
2.61681319075835 1.06364452300927 0.909729632661849
0.162869490696448 1.03626991219822 6.83769453303246
1.13030788065015 3.39390737725733 4.61056954767060
0.925339628687207 2.35323258123057 5.02012471823071
0.296797989763058 3.83167381621479 5.23195435289408
==================================================
Total energy (eV)
--------------------------------------------------
-101.073487424017
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.167241803343264 2.094680415886055E-002 -3.91181717504576
2.03145969956645 -0.107841344464658 -0.648582042814645
0.176347726649624 -0.184952836316150 -2.09351413671951
1.44924705118267 -0.635520308366578 1.58042274791720
-0.406980333858239 -0.364184289910056 1.45020215718360
-2.36510381870522 1.03332964550172 -1.96040077524066
0.684340814597133 0.808792143439881 2.23969812486828
-0.623748313914460 0.555476391535979 0.895154060738220
-9.021533870140269E-002 -0.526750471954371 0.382884753869991
-1.49598718520729 0.462253097599424 0.871707147627327
0.475640803288605 -0.987554358765065 0.993888729321655
-1.73114453489728 -1.15233789789502 0.787216231884552
0.769199430564434 0.594982638205357 -0.694295944240182
1.32000842443232 0.484325261751443 0.108547402569528
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-19.1286126016477 18.4502037426361 -50.9883571968162
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.32265514911885 16.5386816436703 -40.5202075509070
**************************************************
Configuration num. 66
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22622097860948 0.186590012866017 0.308525938324807
-5.682128363015767E-013 4.97313155733833 -0.119880257960833
-1.158345199689379E-013 7.028682573899520E-014 6.56880836712687
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.02455077525858 1.24175653491119 1.97803112997238
2.51806086762803 1.05542418036830 0.146377743603302
4.56581036976598 3.70980455767572 3.51388402874017
2.00602700513471 3.44762185259520 4.85412600553084
4.68491010498039 0.371153460439601 3.25191796991008
2.81168348981344 2.40505194006620 5.92893911077387
5.19311434701258 2.86247293341002 2.18637285343451
2.33899234568691 4.89896768402954 5.46877476438268
2.94839873999437 3.39828796293850 3.37568218198776
1.21399432583704 0.655007559862197 0.917305583551765
3.85687173844464 0.794429697925993 0.950024635525396
0.217421392120837 2.98522732490564 4.77933522030977
0.329750702199571 1.91097003892331 4.44149438484545
5.03949798869078 3.18856739381238 6.09904898487098
==================================================
Total energy (eV)
--------------------------------------------------
-100.757590997988
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.969984594516274 0.333561107769700 -2.28347886175482
0.757931209624678 -1.00278624544960 -1.13994596382462
-0.529950213111637 0.790956964186255 -1.05544637318212
2.15785249774220 -0.176835569504816 1.507960432656574E-002
0.779918162424535 -1.36550738854168 2.10397318420782
-1.39301492340621 1.83537248625079 -1.03620782935419
-0.452877014584165 0.186787668335515 1.48254451769194
0.357435613895179 -0.863174610896188 -1.94481151192587
-1.29072168412447 -0.401737896706407 2.25561324477876
-2.44279132512199 0.618647163226599 2.51876516416784
0.834263688795654 9.310793384565487E-002 0.605000129594015
0.995232513408916 -0.681641248403005 -2.08751766289842
-0.256100296731675 0.318827175908278 0.657055685147824
-0.383305463853534 0.317912469472182 -9.867965074627424E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-29.6721434045454 -10.3287136405399 -2.93102802983737
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.3414823582340 2.74424216043639 -13.0916874193315
**************************************************
Configuration num. 67
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21446882508029 0.166520417397797 0.329268941733276
-5.821620108041500E-013 4.95436326852550 -0.142809818370489
-1.245469829206889E-013 7.981573531214841E-014 6.55047998006122
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.92460190531868 1.24524169971795 1.98041642629613
2.48162766613383 0.939889922285093 6.60645775082895
4.51794864412016 3.65029845730415 3.57438941736033
2.08887030824732 3.31747808674627 4.81787704111530
4.85151244115730 0.414886954090536 3.41332243106161
2.74262321704894 2.36873676655427 5.96450904769014
1.260344461075375E-002 2.55356317365904 2.05375562014308
2.29352462755413 4.98513899270196 5.09672618520195
2.93171203024721 3.30002110576297 3.44547497181554
1.19481758696843 0.548412153374207 0.902543307391108
3.84621068924399 0.765484492541986 0.870865730468047
0.213033884129192 2.83144815177161 4.74075260822915
0.186103455656397 1.74653535238328 5.09363796259464
4.94603811548668 3.76440934685066 5.79657255232463
==================================================
Total energy (eV)
--------------------------------------------------
-100.243443194061
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
2.74174103014783 -3.65929815494911 -0.773518478044466
-0.782547539937839 -1.31495535466553 -0.902587855449756
2.13410334739884 1.05387306707187 -1.20312840847813
-2.65233225542843 1.64699713993321 0.807816500113740
-0.941623667412015 -2.88872572201560 -9.453992859432887E-002
-0.347773425064169 2.22906998798748 -0.316664354347232
-0.571080892128096 2.65412478165614 -0.361347673331589
0.447438860354345 -1.61274469540315 0.785773103699510
0.426283001553569 -0.704923093759817 -0.863171220374264
-2.06318741522937 0.914650178150161 1.47018839423132
0.746196019467656 -0.379137152827616 1.18241072691450
0.596449251083866 2.05981270178616 0.960679931082161
-0.645780508267820 1.39680431929668 -0.727139602079638
0.913276727615705 -1.39720964423394 3.785274726838884E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-53.4239562246556 -63.8983607145051 20.1612214342920
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-8.66536462455157 25.6698697367270 -24.9755309400047
**************************************************
Configuration num. 68
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.19151954948093 3.610751249960234E-002 0.385445517622669
-5.755253532209783E-013 4.93208367732579 -0.201403343861692
-1.340135935352764E-013 9.600939890790088E-014 6.51488326580647
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.02992873803263 0.899946177775585 2.08019116762259
2.43874476185031 0.820574590471113 0.279765822389042
4.63174104193814 3.39825876946206 3.56525821523028
2.01779014051421 3.20437131292932 5.03350248962158
4.84256422329992 0.123999246876760 3.58723156816015
2.39238660594609 2.35953095841557 6.35447954098116
2.809771451652555E-002 2.43730430239812 1.85814930441538
2.42755428508913 4.75688409122500 5.30573232578991
3.03571218526730 2.90170960777086 3.70302091513757
1.08512072340808 0.179819760109334 1.08346727694894
3.67880662370331 0.540211702074831 1.27862093153529
0.356681254398286 2.90769107519308 4.67326055972958
0.475327647495379 1.72294487447350 4.62420219882501
4.86248147878722 3.30361227260114 5.83518236658260
==================================================
Total energy (eV)
--------------------------------------------------
-101.017327400903
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.41318683829147 -0.639126559369716 2.67607583802096
-0.753628143637987 -2.02507570870686 1.03680088149329
-0.206122320965261 0.150535399817498 -1.26360173735998
2.60486213811228 1.44047803586013 -1.79340465282682
-0.250967760986350 -0.779662593832934 -1.22139341888990
0.511862169809622 -0.422938954419220 0.664510682127200
-0.495401603181942 2.00367819553463 1.29527549931611
0.437143222458277 0.997290378796639 0.260996021480795
8.891153075492272E-002 0.149207953142178 0.893726421826409
3.22009343822223 0.318781510108475 -1.94170588432115
-0.431601599118285 3.765859348362163E-003 -0.850291394185881
-1.63064536554741 -2.52754824568327 -0.681094390273436
-1.00588048440210 1.79310453665953 0.314006361415362
0.253040413408640 -0.460558374885722 0.607819111710398
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
8.95145166703602 -30.5525370551588 10.8292991823733
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-15.4454980866427 14.4593270965801 7.74306435096483
**************************************************
Configuration num. 69
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.20979659280987 1.398758811523009E-002 0.373986845049227
-5.761207959610645E-013 4.91687355371328 -0.183141547196724
-1.320486840186769E-013 1.006339446003903E-013 6.51825798694010
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.97114698971148 0.858899849255805 2.17662033639138
2.42557016796005 0.700258997721805 0.316954707300519
4.61607024361492 3.42592338444816 3.50943432455071
2.02869564923577 3.15619142381369 4.96623964839077
4.78757407264870 0.129050943528158 3.57464847636830
2.47661076006509 2.36207365945224 6.36546378609408
5.11791645259830 2.42978335901616 2.21784641327430
2.26329128303852 4.73512870462736 5.25079193936656
3.13326886298566 2.94715659931966 3.73450492121983
0.996409544414556 0.291959141208236 0.975426423933157
3.78200702201848 0.477080624925145 1.18259924191527
0.322310848895508 2.77886548173205 4.63063571844245
0.210653361840761 1.82723600745663 5.07060041513615
5.05310152012258 3.51012802535391 5.86570667308974
==================================================
Total energy (eV)
--------------------------------------------------
-100.654357236351
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.114136748282670 0.636117068155754 -1.57892741829882
-0.159197599953272 1.67319599287175 -1.68794511832803
1.96850663111986 -2.43855593109503 0.482835304416436
1.60757730746136 -0.191194487657273 0.514677558360200
0.108990621966141 -1.10056968709463 0.767466334723721
-6.021874602431469E-002 -1.91855436171024 -3.737224794165721E-002
-9.316515866174262E-002 3.07479428117218 1.31623911710562
0.923735581733999 1.50264991403613 1.04925609580741
-2.84684314739881 -0.679385283582862 0.191670527712578
2.05999188662056 -0.371149351062750 0.389396410806651
-2.43154739457875 -0.770063268329061 -0.952096664889986
-1.12170814324547 3.56698443418229 1.19750267170152
-0.835636399870802 -1.63167712118172 -0.146247220023308
0.956259426119038 -1.37040788934807 -1.50643307415585
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
40.2962101990539 -2.70285354717958 -7.18360807025020
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
21.9941299789965 6.09307830427549 -23.7996009159424
**************************************************
Configuration num. 70
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.201009905166593
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.29294420792052 -0.126633556086671 0.161419059342524
-6.384053552891718E-013 4.95275526363642 -7.308008382174248E-002
-1.379442085123880E-013 1.128868110480031E-013 6.50665424895160
==================================================
Atomic positions (ang.)
--------------------------------------------------
5.04587279748044 0.643647055945512 1.78418041015295
2.34104431795802 0.886225262229287 6.41786428999322
4.44093705574024 3.19737330339435 3.26611158694815
1.91454756103078 3.32672105064847 4.75548652577768
4.90175700446165 4.75718854789757 3.12861367402258
2.43197413474493 2.43459153914247 6.11819660318917
5.11717736828895 2.33067658386153 2.07020208875139
2.14229117684303 -9.238250718530268E-003 5.00868002227994
2.90115336436917 2.86116808662156 3.52550408265975
1.05063516157656 0.419898623525634 0.676211530259107
3.67333056972434 0.418565168595294 0.835730244572138
9.237595531627771E-002 2.91534502066916 4.65969319373290
0.233888099451285 1.75697937363718 4.96298652114341
5.04625835933934 3.41740842079126 5.67076559024469
==================================================
Total energy (eV)
--------------------------------------------------
-100.955950343906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.27284358886978 1.95707085176734 -1.41360617468650
2.60959312335217 -1.82511991114970 -0.141259795177173
2.23979843528021 -1.10170285474240 1.82565655143281
-0.664597510830558 -0.400651563405444 0.610865452942269
-0.157226181771646 1.24069373004248 -1.89870786375194
-1.834346419510400E-002 1.89209762974174 -1.15304085629374
-0.278621166065737 -1.93583783143418 -0.579361710108125
1.11404054567377 0.383534767452412 0.911507876967511
-1.34517263044867 0.111711194866386 -0.492727046530808
-2.56813733931576 -0.350142035257044 2.47634372919765
0.144320311665551 0.120517896558646 -7.442184514629563E-002
1.54529777684169 -1.85347897973669 0.504437296512185
-1.15229755948327 2.30950284339333 -0.616552077017508
-0.207308564970414 -0.567928547721515 3.695897757804420E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-67.2740055727810 -59.7220834053952 -38.8555002752154
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.3069481615609 6.34526554603764 -54.6972706864749
**************************************************
Configuration num. 71
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.18321530916929 0.112848892117510 0.128689217366331
-6.365625579508797E-013 4.78396752594382 -0.215050254818960
-1.415797925642913E-013 1.244372256670659E-013 6.49090886913064
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.89781006514960 1.07275562612523 1.58248442223720
2.41416309491759 0.942039031073865 2.088858049264112E-002
4.28405713384844 3.40936321018470 2.99279502417542
1.76888571017902 3.28499720375097 4.63921527415810
4.50320468177328 0.262465035936742 2.99373198059127
2.54133819620509 2.46729105918049 5.93485246932295
4.69900271063141 2.64354913389154 1.58467799479264
1.95514133919763 8.027586789865465E-002 5.18577723805675
2.66651427922376 3.01076250226422 3.24516040963193
1.25480533845519 0.609933263559260 1.10644288256221
3.93659230399642 0.472812659764428 0.353384206360330
6.659131726362862E-002 2.78588146889693 4.35396961902568
5.17240638580615 1.71293623660195 4.50596746715520
4.52248321170596 3.54271993384779 5.31110391489492
==================================================
Total energy (eV)
--------------------------------------------------
-101.157542944040
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.174633370841021 -2.78086322317995 -0.486749008241275
-0.244441987187718 -2.235225894162089E-002 -1.96644703305259
-0.891454531552823 0.579616673321727 0.574251190765223
1.66447235923172 -0.652893042634501 6.030811088944963E-002
9.351398257003925E-002 0.173925954779381 -1.14098303083321
-1.33223718251298 0.599400027409440 -0.466082677604381
-0.206399677864295 1.34984433227449 0.960703509361570
-3.618204877659752E-002 1.674418938431737E-002 0.107744013198287
0.797000525423906 0.414388722395157 0.373237920308441
0.647340644367699 0.266761742490897 0.443488719201608
0.253768465555409 0.201951887066914 1.31642798255103
-2.35315689370014 -0.275317465947286 1.36058795052207
-0.181149609408763 2.29467182591599 0.494656009991668
2.01601884689002 -2.16456235720535 -1.63020703435325
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-57.3261192984985 -14.3454647049289 -37.9295776649834
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.12511094492887 27.1917920740952 10.7680726894722
**************************************************
Configuration num. 72
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93730107193117 -6.929717681783550E-002 0.153364017852312
-5.326094041628602E-013 5.04681115406492 -0.174150585374259
-1.494993181292035E-013 1.290293595361953E-013 6.87272246941326
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.47955749650262 0.376027881284408 2.30285964205038
2.04672013761427 0.489066799976348 0.597669819875017
3.71003203191893 2.90723553653294 4.01436163808677
1.30321208971368 2.99734929920197 5.69365752195822
3.92119632815346 4.27533644098574 3.11425906078614
1.64127389277365 1.90139098397449 6.82847532795879
4.44457382829195 1.93386794503585 2.96784046954568
1.82856364093352 4.45201344167806 6.13411504959363
2.04295546877307 2.71579606444730 4.24897838646962
1.18635249627755 0.185787085357568 1.96236516245018
3.57169564888246 0.485765189641580 0.904108555326495
4.36920565557991 2.90218083766527 5.68702857967687
4.17640414343056 2.18528210558364 6.41932191182185
3.96953629503118 3.81330974279308 6.29292508927532
==================================================
Total energy (eV)
--------------------------------------------------
-101.055523424178
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.637292642651424 1.39211397421191 1.43981180132267
-2.51445809269214 7.119710814461572E-002 -0.431573841035974
-1.63841832327714 0.558262446153351 -0.553047251717548
-1.05162334306252 -0.161605274559534 -1.23970896797929
-0.208286119012112 1.00001623098389 0.317658390782576
6.031613519286341E-002 0.276329528257466 0.478273226994325
-0.311652676773105 -2.97771687251298 -0.806973732677038
-0.192200873836496 0.314076031945071 0.172377119735147
0.998705668447315 -0.264792389189933 -0.279622669083643
-1.25015078852406 6.975753693774721E-002 -0.928859169870418
3.79787182578475 -0.338044745526793 1.88333359333966
1.76316784374851 3.10147373503225 0.684785489357425
-0.897943918782089 -2.07482021035491 0.621613815060548
0.815992763744871 -0.954232148215550 -1.35859086184263
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
13.1922033672750 8.36810439619936 -30.8925557945200
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
8.39279633245158 14.1886313266742 20.3669888179280
**************************************************
Configuration num. 73
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93521698426543 -7.260611697416618E-002 0.160417046795859
-5.316997334184914E-013 5.04787815881744 -0.173810433223603
-1.483368676456805E-013 1.279068621328112E-013 6.83272465601116
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.55386568469294 0.364194255783905 2.33974487063819
2.10096640619908 0.498646695808595 0.546764164288306
3.75206006570541 2.94531678968054 3.94197290506126
1.30482702122330 2.96989549030073 5.57034986783848
3.88678755706832 4.37048031373626 3.27194144574151
1.70365347992377 1.94094541880137 6.79780299360364
4.47145489228313 1.80068388754342 3.01869213006494
1.78685088157355 4.42055435342679 6.12872389026026
2.18453490556941 2.52762357302651 4.27736211584682
1.14465879104034 3.365407848986548E-002 1.77543061715557
3.74226430342302 0.531514357238233 0.846745315818895
4.43467636933519 2.68495658025030 5.53358419803756
4.12485895365561 1.82027068170629 6.16610522084320
3.70028751470503 3.44468374534055 6.19574439484070
==================================================
Total energy (eV)
--------------------------------------------------
-100.807033713857
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.654448271197322 -7.534668095388049E-002 -0.739419875132889
0.470476693025769 0.427951816862316 -0.240396837803625
-0.878327047954022 -2.69982281954878 -5.269020342894010E-002
-0.316132931093207 -0.514801262776541 1.28533568003408
0.583911192108477 1.57355256733403 -1.58782417987935
9.682928624420534E-002 -2.045299226112359E-002 0.409629529208011
-0.197603652147893 0.743763735021457 -0.426277063099982
0.128044075896057 -0.423750098250998 -1.57950337504690
-0.552352680774464 0.556675446626538 -1.19394632737539
-0.226969213591123 0.243945508471768 1.19696940570705
-0.722766828587629 -0.980215563833730 1.81733486063498
-0.740414288415893 2.37076372031630 3.62089315624131
0.449209591179164 -0.160031627470908 -1.15111922821396
2.56724743589324 -1.05342156909620 -1.36154579592834
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-21.3129198329102 5.86935390375082 12.0518268907393
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.0215368750717 31.1849183510396 34.1396408043972
**************************************************
Configuration num. 74
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.90081892313262 0.283968459750613 0.270824179069984
6.231202298542455E-013 4.83126889147932 -0.166907720491742
-6.733841888399160E-014 1.648695734573318E-013 6.79637025962562
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78054770390362 0.487220476793861 2.61728822297017
2.37307312643251 0.377245345633349 0.855962745813833
3.90477392479983 2.90739438300178 4.22610392636682
1.55408551874469 2.73912186405830 5.71393489670547
4.09743876625315 4.55175195447117 3.79544991039065
2.08782180269204 1.93704053905026 0.414383196274840
4.34933964911766 2.08493880807459 2.87555267903507
1.85806642164676 4.41235472083802 6.05535195542791
2.28964763199740 2.48268672874589 4.39244636648944
1.47281960067848 4.81042441141836 1.97993656446468
3.93046773156362 4.87688702065189 1.05428354906798
4.63337018162615 2.71220261990841 5.87443352550005
4.44073723258664 1.66981334279680 6.35119424283067
3.97048137625670 3.26680255455802 6.69290747699896
==================================================
Total energy (eV)
--------------------------------------------------
-100.757743044612
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.36947500703326 0.118913032133538 1.04754177557529
-0.868592096418231 0.141664748363775 -2.86371846957874
-0.483183728035162 1.32773763350615 -1.10827962898053
-2.04283248206020 1.76480892723791 5.90927843550083
0.903928654485198 -0.941228712284265 -1.04156946828037
-0.244051991752500 0.546321366257443 -1.40732708631412
0.982418032012726 -0.954571689364620 0.118233061190012
0.493361878186419 -1.13137585417469 1.65824604617962
2.06887589635562 -0.599178558103391 -2.93624773425121
-0.730693796388511 -0.129552799062821 0.360631927940797
0.524855336733419 0.552804065368619 1.04535767124467
-0.676910429847144 -1.24879102595229 2.36090400432456
0.595090880037469 1.04424891877157 -1.30874360390546
1.82336851982071 -0.487564583895232 -1.83901774375011
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-5.55820065172568 -98.9134540356308 -69.7547082374992
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-25.7373717819750 36.9293477152063 -46.4774366045262
**************************************************
Configuration num. 75
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.184682049147589
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.90042508552314 0.256411069819877 0.297905061705473
6.300681113988415E-013 4.86456741153081 -0.205358962274684
-6.675847135057455E-014 1.698459226174528E-013 6.84051918052414
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67466190785430 0.552102983205256 2.66279069161418
2.30201481940315 0.412537192500174 0.841123465990808
3.87754828289830 2.89093185444965 4.22046246919424
1.56692005639040 2.72345727993125 5.91957293899842
4.15276869620621 4.48919952319512 3.68001235229585
1.91576454102342 1.85997460476941 0.344891749836924
4.37165132293346 2.04337471614566 3.00647837971667
1.92553702565683 4.26083623946617 6.31527147561467
2.27015647221355 2.62759177756407 4.49015568691967
1.30395898218320 4.91160219719890 1.81033615019144
3.83253862376535 5.05687059867709 1.04750095163970
4.63011914872925 2.64927140012270 5.92235193542770
4.34121294299762 1.68064614868981 6.26162093342261
3.86278654761267 3.40539349305159 6.45386772634303
==================================================
Total energy (eV)
--------------------------------------------------
-101.019705881220
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.02191377330013 -2.85884907100406 -0.835867488186250
-2.011756151663602E-003 -1.04561074095048 -3.571507280091903E-002
0.125039029433135 3.04418887174907 1.94032534406931
-3.24906001814308 1.78545955083862 -0.796226755423254
-0.290472436602429 -1.12377078035822 0.645722540907558
1.00344137433275 0.263710452078168 0.906201821640518
0.359890945767004 0.633550594180475 -1.33330655007676
-0.149245799326512 -0.106624713044878 -0.997987353335530
0.974288680563781 -0.868011778777287 -1.53210000693804
6.161053647946890E-002 -0.316470121071688 1.85472097839523
0.831778179639969 0.391322584030866 0.992963160999616
-0.919294690654260 2.65283496655001 -0.604442069067603
-1.512195967020879E-002 -1.02476216742473 0.358760178995003
2.28135759586784 -1.43608996141726 -0.566748050789930
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
34.7095355301292 96.6430055711280 82.6969130056481
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-35.2043001062057 37.6154311904432 -38.5200378407339
**************************************************
Configuration num. 76
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.91148343310555 0.220624207227432 0.302087056739450
6.327087500339828E-013 4.89924992626397 -0.219359695811936
-6.782543861189347E-014 1.698793480180344E-013 6.87203193970404
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.56399524757265 0.506049562588021 2.68564578786933
2.27315834736330 0.341301519927413 0.874646352389768
4.00460262594000 2.97372575629506 4.27014443272261
1.63443311273122 2.69102991864001 5.93481596189406
4.18213119637851 4.48788871851590 3.69081924729897
1.88018785441129 1.88818499368467 0.411440091455995
4.40061991523458 2.03317208799833 2.98154533631879
2.04450245077293 4.21136007879458 6.34337870340939
2.38278346183521 2.53203093286256 4.46610830473034
1.22555158208446 4.93027084856333 1.99011008465630
3.82482112962006 0.206091650315397 1.30923780237386
4.91065426593693 2.64279907752068 5.79729717578012
4.81606807598980 1.62006347294879 6.25733538552104
4.35800177189879 3.07858707042369 6.79528128296697
==================================================
Total energy (eV)
--------------------------------------------------
-100.775468656836
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.78962138865227 -0.400132311021096 0.344211631345177
-2.21936078262120 0.669306713970800 2.24717880172009
-1.34911573943724 -0.570371696448235 -1.28221491676665
1.62956694574162 1.64137499340165 -1.90985708056670
-1.06769303519416 -0.972250977387225 1.80342825729252
1.39620778355523 -2.11517366207218 1.14912380940254
-0.340654481443137 2.23196552443187 0.864506509901333
-0.187423008346369 0.641593155089999 -0.485182770663992
1.58739945315868 5.834484745708116E-002 0.838780290088249
3.03955081809319 -0.144148478962985 -2.40451726425440
-0.908453523580632 -0.437375465457833 -1.12089969267259
-3.93596550326910 -0.345527647278817 3.47395566264782
-0.253733307183625 -8.787447075856650E-002 -1.25217281979565
0.809601984437504 -0.177126807006768 -2.26446534436437
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
78.4702121860967 60.2568977881279 0.123628968469848
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-7.01031433347056 29.6444517303344 33.7248437655123
**************************************************
Configuration num. 77
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08181043106610 3.666722252524185E-002 -0.128847228398567
5.083392785320029E-013 4.93099389104024 8.421187486992826E-002
-5.942470379515095E-014 1.455803125139632E-013 6.93570398137357
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.88916411182735 9.621556789999935E-002 2.36345850102301
2.32184919254638 0.218244384402384 0.759488640247405
4.18323855286871 2.59636594915985 4.18549142485096
1.71342074583667 2.70341634798331 5.91844674692167
4.61997934899098 4.16762860572852 3.76496784952143
2.28982525693440 1.66081341063591 0.109557673204245
4.50895722062784 1.67654697133227 2.89558050522455
1.61842067138946 4.13722897071056 6.65764606679629
2.59506905514608 2.51570143626317 4.52671750700896
1.25379268187447 0.130423160722155 2.03578611010462
3.93317992568313 4.61081269495816 1.15198364193509
2.502447964380818E-002 2.09951538469756 5.82017493210022
0.487454328061690 1.03788218964285 5.85056776017996
4.57490604758517 2.52770127187104 6.58040632562734
==================================================
Total energy (eV)
--------------------------------------------------
-100.951994970110
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-4.21406082249203 2.31632368081442 1.17026364374764
0.466989103695077 -1.97529760664792 -1.238420498267806E-002
0.910028697006602 0.139253299438945 -0.338652736023751
-5.278407326806984E-002 -0.167858516292981 1.027988911728914E-002
-0.465909678283121 -1.63424686648777 0.737670876214343
1.25084163917988 0.562095275487210 0.608129122849618
1.800873385494607E-002 -1.25076560290974 -1.05219828758813
1.44522158602985 1.15174707130694 0.356050138664426
-1.15532151953196 0.717100581498707 0.754661825606081
5.19578686589855 -8.064328857352859E-002 -1.76673559975574
-2.27207653422189 0.949782260905051 0.458567551831600
0.543783570920474 -0.863584074421325 -0.964031975608964
-2.06270961515674 0.804182901100524 2.188362250668208E-002
0.402491033019236 -0.681055718732096 1.144836108027288E-002
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
4.06818868660351 -31.0734365788208 -36.6532837003263
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
29.5156063662970 -26.9095185680788 14.6889236721582
**************************************************
Configuration num. 78
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.07884599957502 -1.759672917074059E-002 -0.112763982806197
6.169796478705586E-013 4.88934655975915 5.632259271746684E-002
-6.078145234088566E-014 1.377537596561316E-013 6.93657219659910
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.91741123920648 4.331831537947967E-002 2.33677719021324
2.31925404671981 8.900268041725158E-002 0.658867184436024
4.23838076130382 2.49776927514165 4.17078035282455
1.75524639512523 2.47161142745975 5.93451531388781
4.83930776800344 3.92009389372292 3.66087366072287
2.68413152219008 1.51608015747560 -3.181022585719784E-002
4.34425425047174 1.54970315971336 2.73604032163020
1.57753461685578 3.99009723107979 6.49326680445017
2.60498948962960 2.65146653334305 4.55326327842186
1.37907702689754 0.159520751119848 2.00204315378583
3.74246693708508 4.45876158590703 1.25502987265358
6.836103886805678E-002 1.76473168029469 5.74646461278422
0.195572910826241 0.579294139117627 5.31972222543835
4.43806824178335 1.71914892969705 6.63119192062892
==================================================
Total energy (eV)
--------------------------------------------------
-100.979120774793
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.67582031895521 0.826223818398487 -0.206901538352748
-0.260862988877015 -1.04685314889761 -0.287222389497862
-0.996276964615716 -1.45044836584205 -0.995588081442357
-0.347848218054147 5.059650371814141E-002 -0.412886298254988
6.984301477260790E-002 0.360941306219603 0.235084457009126
-1.21726475200234 0.167056019349285 0.497754218970393
0.463404840492353 7.945363374468849E-003 1.62594023306176
1.05242240232595 1.25947070342798 2.00743273014758
1.18612646128704 -0.294734192369156 -0.672745118446451
-0.149350032765804 1.019649232313505E-002 -0.970815533078108
2.02522335470282 -0.506823944009346 0.585149873235748
-0.779668599648952 -2.51015686182247 -0.332333346886327
-0.341041679462456 2.93868756212834 1.35998143560981
1.98512086813458 0.195700026278854 -2.43780757084263
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-63.2276929602284 -47.3408560312922 -90.6074871920457
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-12.2746918944971 -37.8196525154095 2.119482241100300E-002
**************************************************
Configuration num. 79
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98725334209189 -0.388184994824105 -3.959531387242791E-002
6.207479529627034E-013 4.87953576517188 1.868111815294833E-003
-7.002789774471284E-014 1.112843061949231E-013 6.68427041325275
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.66277859046136 -0.217714026339028 1.97403391538798
2.25289863413697 0.225598732537015 0.358522255385230
4.08485300489660 2.17836850815383 3.66205870296616
1.75812561928958 2.60352142821034 5.46639631690058
4.52543276792618 3.70313466779293 3.41494063583245
2.43012959831854 1.87226844746455 3.431710973598112E-002
4.43897956042770 1.39701472307715 2.26898165496176
1.96815245488487 4.27516551145382 5.70255748110153
2.47976628291759 2.10049035277275 4.07920349981375
1.19483035304030 9.530304000280720E-002 1.58770824183625
3.62316084186221 4.21508396739277 0.822663567760154
4.92286022325797 1.70148896647641 5.25034284755707
5.758567958652766E-002 0.948608469582870 5.41235118075742
4.21641007216390 1.81353076894653 6.19544759363504
==================================================
Total energy (eV)
--------------------------------------------------
-100.907603718207
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.754878534972777 -0.389043173992584 2.70809615570821
1.19632138086532 -0.115243171752021 0.684494105153962
-0.362507306055337 -0.317832071577211 1.45318731410054
-2.17216032248504 1.50538365991055 -1.70411734454904
0.188021918277382 2.67299689445343 -2.47116329880788
8.967845803178576E-002 -2.63234902517426 1.82005871658917
-0.554469069246594 -0.947655476313397 0.566912821554044
-0.959540298827645 -1.26463031270749 -0.876533291906555
8.325930014372532E-002 0.420476112388289 -0.450865740194634
1.57183166087075 -0.547464622134357 -1.07770032539388
-0.553463326032032 1.46389917339319 0.213302748431178
0.633774407154743 -1.64042188919113 1.85081760986404
-0.104944196366968 1.04546817670485 -0.815277292194385
1.69362409039462 0.737969066224127 -1.89816768289984
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
15.2363208810402 -60.3075404585477 -18.3425925303424
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
13.1477580639795 20.0768269856561 28.6285346926617
**************************************************
Configuration num. 80
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.173959090465744
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.02175089662638 -0.156611999321221 -0.143661341568529
5.992326047598920E-013 4.74323424469902 -8.391130516395395E-002
-7.370603907555910E-014 1.048929472748358E-013 6.90199902381663
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.72463506315052 0.114593781558048 1.90023856425970
2.26379999720348 0.286796972550341 0.242594918950511
4.18922461221558 2.53850076529747 3.53037390082663
1.76154749911759 2.66945171933031 5.46871788093979
4.37207525603093 4.09849350646027 3.14255612071172
2.47178914492437 1.90336820053999 6.73183874939018
4.54782790854356 1.73549903501249 2.15439063880711
1.67050400805078 4.24277522553191 5.70322441518341
2.54485451062012 2.36906070445413 3.99058249108485
1.18935122547208 5.996408508115680E-002 1.45800728809433
3.66244676190080 4.40355012025903 0.607834404284529
4.99731148061879 1.99827119783586 5.06110390901737
4.41979700227746 0.966587871160065 5.38721315556911
4.64992006263093 2.79043515491131 5.75957946290373
==================================================
Total energy (eV)
--------------------------------------------------
-101.190976085066
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-9.521487087236841E-002 1.60273737500340 -2.30485653616550
-1.32106094955298 0.984420230512958 -0.654363256660847
-2.32074731895844 -0.929175929140539 0.956325549131114
-0.379076923011654 -2.87779132041912 -2.86590457131282
0.244456809715670 -0.143039609221214 1.22823064541236
-0.479418746745539 -1.38502212400694 0.485529623935233
-0.194445305575196 -0.634001733700132 0.162312177860596
0.998500755145079 1.90301280057640 1.45571128508925
0.718238363893368 0.407452042006825 0.463041378603205
0.525066771090999 -4.333373289300391E-002 -0.229379751708759
1.14045278039652 0.211569181431177 0.597639271003517
-0.227020206095598 -1.15215421758164 1.34237762934488
2.00768614400754 2.42024081657747 -0.750121182637666
-0.579064820913243 -0.363164783019068 0.118569415416264
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-27.6928710271519 5.83935090921297 -27.5838828914879
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-30.5292099537513 -2.44029418028285 27.6392929250208
**************************************************
Configuration num. 81
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.98269163800377 0.123813478670892 9.833745527965419E-002
6.179457052052586E-013 4.92303954437030 0.170050379898996
-6.216511403218151E-014 9.917300509785151E-014 7.06524379737801
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.54843823679452 0.365872962739862 1.78630162266672
2.11750970081832 0.462037134242463 6.89427005195485
4.06225008582925 2.87918998748659 3.74429858836095
1.62498690060020 2.99378860379718 5.37112569849246
4.51582940905352 4.37745445594554 3.35850814686776
2.20560920635025 2.08407033446829 6.57330414729100
4.52016034308904 1.97809863384917 2.45689518504450
2.04861273093855 4.59695690855373 5.66500839004222
2.40030753210453 2.77960746866881 3.97529782952736
0.926263964602021 0.104540239669266 0.824780229161407
3.47109416854695 0.107116703459062 0.674413895803888
4.79177458685570 2.72377633067955 5.47614411941156
4.61360704153602 1.68686684084357 5.76507539720875
4.09188190459489 3.28176109626684 5.87188655048468
==================================================
Total energy (eV)
--------------------------------------------------
-100.883703177387
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.25251719051105 2.24297790167673 2.75447319254068
0.747239315111343 1.34208141788212 0.862493306337022
-0.381359482237477 -1.08999641198044 1.782033383426442E-002
-1.22024554305977 1.06955366712975 0.226341590103511
-1.966869175998518E-002 1.73252533883044 -1.93430009091896
0.344436415501253 -1.21500201537135 0.744975951854879
-0.264459768977210 -2.12494971447751 -0.778887806781986
-0.460479043293512 -0.722702040229471 0.198517961606047
0.805128351951427 -0.634042687147527 -1.02414359604662
-0.281665018809717 -0.220995867312968 0.698797418205612
-1.43148048296354 -0.373837170949782 -0.873980212655823
3.64247109093086 -3.18245590517970 -4.18142390899550
0.211630517544282 -0.153965339793358 0.323577050560967
-2.91290095402538 3.31247165191004 2.96291656246095
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
37.0901355127807 -23.7841151993208 -32.3620129513136
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-31.6707747468998 -6.06907452968161 -2.12129575482251
**************************************************
Configuration num. 82
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22747591888864 6.214111810464189E-002 0.310030237947574
6.210597257989484E-013 4.85330442185494 5.946319609969246E-002
-6.412670836706782E-014 1.142774846192804E-013 7.05875546079334
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69188431259659 0.366993283746579 1.79269211467944
2.23465633285661 0.210654475878721 6.97625621207473
4.33739604005120 2.88612044134431 3.55565282473185
1.78699983880032 2.74309168546368 5.10673628082007
4.57319960019372 4.42067895408610 3.20362699445886
2.24220151880119 1.78338456704654 6.34006411013687
4.60447823469935 1.85958985843177 2.19693853221436
2.25788747918959 4.17526688367642 5.71908754266004
2.69635729759873 2.50605437427607 3.73203069981541
0.841840063107130 4.81401928324946 0.803849098440102
3.35891336002724 4.66947988607526 1.03761381170184
9.190769639493572E-003 2.30372086594885 4.74313880216537
9.440895918454438E-002 1.31517316751068 4.59157828692393
4.80948324633050 2.44387561929852 6.06227296990994
==================================================
Total energy (eV)
--------------------------------------------------
-100.893115963678
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.559960530977096 -1.00866877161304 -1.81315343925796
-1.45584712357690 2.18715773029317 -0.164858712671764
-2.01611949510840 -2.50889584907599 -0.812821004469948
0.646044337856062 -0.753172890029460 -0.790869061777127
0.464150724277564 -0.921631825353713 1.77270038554827
0.375469285362776 -2.12741721085999 1.55670366939094
0.295788077117331 4.09285316879985 1.53858500961066
-0.354177837799594 -0.145109602460412 -1.15158542042238
0.297573867979735 0.685011204332538 0.761454069124804
0.205828286531577 -3.451698320548049E-002 -0.742154309948867
1.34140344991561 0.716079217763873 -0.277860504924272
0.949173567716921 3.68296645946126 0.890805675486192
0.422085531958860 -4.24492405742058 -0.531198752209807
-0.696345134246757 0.380871956763794 -0.243307170891948
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-60.8938843916704 72.2990762712454 -29.5619056623882
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-24.4294352209347 -15.6718467834658 -18.6678263943119
**************************************************
Configuration num. 83
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.22563319643689 2.936249946029118E-002 0.345592350109953
6.587262678816064E-013 4.83924864422129 5.956397955650227E-002
-6.849189873350765E-014 1.085008656806001E-013 7.04908536870989
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67705472744057 0.398517751752014 1.79407154998355
2.20044747203766 0.152475104060378 6.95289052115434
4.25975927601000 2.69453834921031 3.50840606421305
1.73462659974058 2.63562732485347 5.11786501740559
4.65925891145335 4.32922023498595 3.22943008524999
2.32817689520576 1.60642257062148 6.17689756635643
4.65774720972011 2.06497111409100 1.97655703326443
2.15593778327455 4.09256922266059 5.65374965758007
2.65905800368512 2.57329758315604 3.74162613315238
0.736751438092251 1.007494111401724E-002 0.562363751113307
3.26846425216934 4.76007345169773 1.06018507085299
3.886887087693640E-002 2.20291670877228 4.77640195954664
5.14711868964241 1.21680230310424 5.18711845674746
4.54787266565111 2.52606121657573 6.03559483731897
==================================================
Total energy (eV)
--------------------------------------------------
-100.834952621615
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.00259045682858 -0.505721045943075 -0.114344928759208
-1.97957123863219 1.42110137552497 -2.83903411804214
1.23141269796920 1.95994871545104 -2.279941087721156E-002
1.18264727592403 0.132690809636498 -1.02394354887961
-0.158123386971924 0.150840614220305 -0.191583323066769
0.711986823055455 -0.903766647841600 2.04023432698436
-0.336200253290540 -1.56107249543995 1.83047190097057
2.998767018772704E-002 0.212230943951634 0.762499756814470
-8.936057597179481E-002 -0.676751494438699 -0.362105851502512
-0.436878007015698 -9.599849876746289E-002 0.137118720219296
2.66708424286985 9.887048329486985E-002 1.50008055482885
-3.32892679793095 3.00718112788792 -1.549107848882960E-002
8.854482916060692E-002 -3.19229497079810 5.001472726790879E-002
1.37834503136747 -4.366218241695440E-002 -1.75722958613027
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-42.8363328995128 13.3564197637938 -79.4314439025799
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-14.3520409384224 13.5208012513771 -11.3477118131654
**************************************************
Configuration num. 84
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21427904158459 -4.231725652278775E-002 0.419763175302782
6.454309682471934E-013 4.81390045503024 4.249370094621571E-002
-6.881936913778782E-014 1.078615623366593E-013 7.03095864349940
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.67765608137372 0.311933990538625 1.80376998266138
2.21836641800619 9.567165768662143E-002 6.79384266245173
4.25810559571189 2.70615020157208 3.59440449184494
1.69993779063403 2.55401687628579 4.93051996379729
4.68868114938758 4.25859990110893 3.30774368235169
2.40498641768301 1.52640009339264 6.09459655330686
4.77249639513249 1.76986286736521 2.38334545915033
2.09259130684329 3.92764598900315 5.53904164439052
2.61037690517458 2.34159457988614 3.59716417488318
0.817341848340859 6.948619540613221E-003 0.602080116918921
3.37536304465921 5.519949205586785E-002 0.893761291037013
5.15296265961796 2.30760323580807 5.10634010384512
4.98098621980020 1.23136996752453 5.48024631925099
4.71699410897236 2.66865489926227 5.98117708882421
==================================================
Total energy (eV)
--------------------------------------------------
-100.861201405721
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.443303921064934 -1.65520238987861 1.47247631940748
-1.12663766223219 0.791940301557573 0.231802407838540
-0.790738606707961 -0.129061020465835 -0.425935543997974
1.00679337996142 -3.09679686090422 7.690453990446414E-002
-0.787524989579146 -8.529934136880796E-002 -1.51855784871785
-0.891009304950629 1.10182938452515 -0.730154559063132
0.357956844196609 1.72489171729373 -0.666325785894098
1.04421216310958 2.88344772686931 1.92260556350018
0.970249337140516 0.578760378489129 -0.199490296668848
0.344591777626175 -0.448644258733185 -0.736418913924074
0.195730909479844 -0.952835385389574 -0.389442201373468
0.133024158781893 -3.09399571803066 0.582753025999560
0.185379029632767 0.643570003982712 -1.29353082490461
-1.02245070584270 1.72859813410104 1.67312248801246
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-41.5831820188839 77.3341112745147 -31.1006333898500
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-0.269512007002801 40.4185872008297 -49.9270773096904
**************************************************
Configuration num. 85
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.165220821653335
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.21909079170347 -9.654691267444956E-002 0.439029252122599
6.459653504621911E-013 4.81567097900892 2.483306579232287E-002
-7.076303432635868E-014 9.561892154803645E-014 7.02407150105245
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.77878607652449 0.262699516966278 1.78090110338437
2.23633957662643 0.234092154750382 6.82918718251096
4.32628594598493 2.62583353940325 3.53570918350277
1.71665989232489 2.47871020480500 4.86162146680586
4.55390280980193 4.19578221715203 3.17966436289767
2.25102456117194 1.64656816441878 6.14479489714299
4.91908731181038 1.84781106276949 2.20543676172720
2.21068513368297 3.96290669901152 5.49074391505673
2.69451629540102 2.26066961798877 3.56152889875777
0.849353327252631 4.72702373149607 0.586119342265191
3.48549686595844 -1.822696778621082E-002 0.911049571226273
5.08100128419248 2.21825195419723 5.17654348149415
4.95645424551563 1.23620591885638 5.45514699157989
4.89070618361165 3.02182695523477 5.98773519802944
==================================================
Total energy (eV)
--------------------------------------------------
-100.922378139666
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-0.638656206131040 0.565267605304481 1.96449953340872
0.903341301534984 -3.65633635151281 -0.793046074627394
-0.745738452554119 -3.262736732106698E-002 -0.349341667137605
0.955996874585662 2.21163443436182 0.584072234385966
0.467111030105306 0.594425729635482 5.508174081803308E-002
0.301301006819156 -5.948756441436010E-002 0.549247410277439
8.407033679828566E-003 -0.695271970183698 0.365935835680294
-0.174230677877942 1.46824255490725 1.14904276931013
-7.404015646157483E-002 -8.403059449233979E-002 6.792221351549878E-002
1.06775613435748 -0.317084097029176 -0.379811129342551
-2.56986374945580 0.219043226013502 -2.68237030347464
1.84178386407974 3.59023420358524 -0.533966524505040
-0.941353463995101 -2.40386695515985 0.968880780510621
-0.430235949165163 -1.39663305936751 -0.962471058280373
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-44.4324861790311 13.5839552321655 -84.4129370366636
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-5.88287214219506 -53.9445105361787 -52.4484905673041
**************************************************
Configuration num. 86
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.96679110359515 -0.306980420291651 0.345758108385263
1.054596231076232E-012 4.79055774266761 6.812021566784957E-002
-9.886783905138751E-014 6.591270259961627E-014 6.92205627571999
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.64301401475065 6.699255146687109E-002 1.59382058334062
2.20901063917504 2.152568417944528E-002 6.68458328778996
3.89730965271354 2.38679241801912 3.27087304487349
1.62287658207669 2.43799268145964 4.93453479363970
3.96888883125594 4.01298855695574 2.93039424755967
1.87461652059782 1.52551824617624 6.28042690256424
4.57330168401877 1.69232835812096 1.89316947092281
2.21758711285413 3.81093218286250 5.49471182589764
2.43869209010437 1.91755298960870 3.65382819183998
1.16023537291542 4.56998031031476 1.16083818049514
3.75543123511103 4.51730072264233 0.363137559399435
4.76018009660499 1.94937473147676 4.73699041802395
4.60986189078716 0.875271756261130 4.71637350557843
4.02690645003225 2.50570928814773 5.51267279042148
==================================================
Total energy (eV)
--------------------------------------------------
-100.898459266684
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-1.02695067831077 -5.607620526548602E-002 1.48957741377881
0.624618985824408 -0.785239419202062 2.62823450851081
2.77851002043254 1.78397313819486 -2.84299563895698
-2.94703061944026 -0.960763193952389 -9.437632698138013E-002
8.808641431305408E-002 6.783660695360350E-002 -9.379674518905483E-002
-7.430166557687314E-002 8.188633251982644E-002 -0.583327749639669
-0.768450645091720 -0.834641540766219 0.771982522876222
-0.774031488019532 1.29008085009064 -0.548232549841348
-1.58857697171138 -0.523340347424811 -0.835363718320264
1.92353125554165 -0.159289095637709 -1.93184696553842
-1.07217052717580 0.508017801417833 -0.920452356119141
1.20922455610440 1.76406685445780 3.36135636616308
-0.249663904709574 -0.650310729536604 0.583223099437164
1.87413178693496 -1.51565675775142 -0.982715138881694
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
9.59483987296948 23.9391334221294 4.14859479608993
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
27.1136161826199 -13.1071220083242 15.7403438620363
**************************************************
Configuration num. 87
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
4.93698182071580 -0.279816446767226 0.313474662852109
1.054015785937867E-012 4.78341001664940 6.760588039610903E-002
-9.947265437706484E-014 6.281072660508356E-014 6.91051612269276
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.69852800151669 5.074741301851988E-002 1.53922915709670
2.24118720990461 0.101066592344280 6.71541399230607
3.98576407504277 2.35957621445502 3.27617994349649
1.56364257633934 2.47499075008043 4.99562568783928
4.14952456809596 4.02135137918020 2.95641887299956
1.92911499479749 1.61275460010719 6.31641940546331
4.57654714212985 1.68569749909204 1.82923658003759
2.09731373841608 3.89300809840117 5.57221264548998
2.48973314540376 2.02459573873636 3.69053741246691
1.31974914270557 4.66264723792327 1.18849006706837
3.78475128662181 -0.115246776041013 0.260106512759421
4.73682937671222 1.82902726111744 4.76677781146032
4.66959755166163 0.808260947311114 4.96886425003853
4.07112159443318 2.44090871006644 5.34366762731504
==================================================
Total energy (eV)
--------------------------------------------------
-100.909203133731
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-6.828284575300865E-002 0.776088084582449 2.95070268285826
0.948876816272706 0.246049479780636 1.57929825009211
1.88870603944119 1.43667703325564 -3.65491411470609
-0.422989852235974 -0.561779169305926 -1.37820208764332
-0.103042836950220 -0.866390717104806 -0.270642902199290
-3.528163913322222E-002 -0.144868377314894 -0.250340188300068
-0.714438819510829 -0.217560815484115 1.62428727036526
-1.00591143156462 2.787815844765289E-002 -1.91872646316371
-2.47289481406528 0.159184021613014 9.696650651305018E-002
-0.322419445784292 -0.570726656989103 -0.491060933114442
-9.204430539793509E-002 -0.771115002180924 -1.21370845567724
3.23476823260194 2.30063016882011 1.07696725752619
-0.634733652534550 -1.84797266865234 0.327046178211411
-0.226034978274044 2.906681679506346E-002 1.51862531320567
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
57.2972976276940 39.5539236790865 43.5808584138089
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
20.3595894932486 -4.13536442895417 14.5827312426735
**************************************************
Configuration num. 88
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.08407895774553 -0.305958068723903 0.204773605605908
1.037892636618639E-012 4.86294636463550 0.139102415051550
-9.590254827675537E-014 7.036595255903352E-014 6.88236230407647
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.78491470921871 8.605975518615543E-003 1.56780049236104
2.23699946453169 0.196200184425726 6.59029445165349
4.31518917901874 2.42119375599660 3.32178150014900
1.80428987269294 2.55795478695615 4.97014654829136
4.46948555937558 3.97455017392289 3.03071921109305
2.40601328071813 1.88800844400225 6.34747765537755
4.77366003468546 1.57229402553514 1.95544069066826
1.83312669963442 4.25331562379006 5.32099801349433
2.68557733831625 2.29586340171880 3.61779300140585
1.10031531424765 4.72938293703708 0.933588570321763
3.71680732933514 4.52109737951017 0.470734419555695
0.161776089945087 1.99156047385177 4.55005692653773
0.516188403468482 1.15290200498692 4.11823000541548
4.54583656957754 1.50899142196553 5.53412830318306
==================================================
Total energy (eV)
--------------------------------------------------
-101.254140932047
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
-2.06451143964538 -0.289115736618743 -0.749907979138833
1.89960815249738 -0.186149908637499 -0.332800949859293
-0.363205910201057 -1.61627796598818 0.193567311695666
0.176501793240003 2.86556595360952 0.468452895210933
0.569103860614463 1.57434044836641 -0.450314376643177
-0.371882018272480 -2.31643684392555 -0.196653770507246
-0.578148515048230 0.743852351200199 0.724607875314976
0.816777147366503 -0.463918063616096 0.787577653546980
0.453534422247733 -0.424628283295653 0.186781045562017
1.40217936580704 -0.115627035734574 -0.127772252616854
-1.07736144836331 0.927433516561258 6.799203728441212E-002
-1.09017999791677 3.39977431266910 -0.197019683477023
0.632641087538243 -3.83065327094552 -1.35094423548233
-0.383144279103048 -0.276691138732107 0.976458307167292
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-8.37331064498914 -6.56198513519924 -36.1775022580678
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
14.8098874907614 -18.1897582339744 -50.1148370052922
**************************************************
Configuration num. 89
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.13146311001578 -0.298782707653153 0.202354851689143
1.038035970325322E-012 4.86421732843259 0.122998274495103
-9.619068210845797E-014 6.819084245821341E-014 6.87122157642523
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.79661102212199 2.708353477638855E-002 1.46659964692974
2.30312588022859 0.254814329769946 6.54905001959553
4.40328334242569 2.40303357132093 3.17662650036546
1.80287510420337 2.71914786586029 4.93498525634199
4.62155854958007 3.98938516933647 2.98203852245852
2.39504598380323 1.79950956713365 6.16303058617944
4.85171958280550 1.56113005544536 1.87918386748596
1.78866791781126 4.26302546523949 5.35310422064672
2.87216573206366 2.42293293857829 3.70408029760976
1.09234944815481 4.75173002323206 0.808661828005915
3.69447249340982 -0.212202545915638 0.369059894068063
0.187320056000538 2.00954833131895 4.45321965182429
0.694331077346902 0.963670284719781 4.30477296430374
4.47871307540730 1.83854057380943 5.37163887480484
==================================================
Total energy (eV)
--------------------------------------------------
-101.152090277906
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.31416010314892 -1.40271538259331 1.78693611145334
-0.879527876869775 -1.09815391033558 0.100858627730874
0.580831594113657 -0.178181677050791 2.28322759457323
6.252477564263018E-003 -1.10008485245698 -1.45188900910227
0.424167329830947 1.42070125344197 -1.68532433679251
0.244637424125418 0.658219371100130 0.542810721642136
-0.588733687083480 1.17559477904617 -0.452005873339834
1.25260833759900 0.993027868475838 0.350225604390907
-1.50139987296568 -0.384195176880806 -0.188107555882728
0.634204926776070 0.218551980260538 0.277708507202544
-1.45097948063575 -0.514300119278283 -1.38855883911406
0.840096449825403 -0.273186708090859 -0.738028265443503
-1.83402020142206 1.19721253910313 0.189878529583855
0.959971248863128 -0.715758099794647 0.376337719145503
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-15.6468355393288 46.4868788508699 18.7532610326216
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
41.9318095650821 7.58932114268995 -2.24185930116651
**************************************************
Configuration num. 90
==================================================
System name
--------------------------------------------------
Si4O7-CH2 VASP MD PT create on-the-fly F
==================================================
The number of atom types
--------------------------------------------------
4
==================================================
The number of atoms
--------------------------------------------------
14
**************************************************
Atom types and atom numbers
--------------------------------------------------
Si 4
O 7
C 1
H 2
==================================================
CTIFOR
--------------------------------------------------
0.158925199076273
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
5.17368390943238 -0.313849608305270 0.204712406947363
1.043295328810135E-012 4.86673559827255 0.132194083479819
-9.710221143891223E-014 5.645245311319356E-014 6.83812813021917
==================================================
Atomic positions (ang.)
--------------------------------------------------
4.73641531300587 0.108829548597383 1.45014815574512
2.35748609825951 0.255475937095636 6.51856560828020
4.29349083425641 2.54046210745428 3.27104891454737
1.92251935449411 2.69726436799484 4.84909760465274
4.55187115275917 4.11990431292351 2.89247210820720
2.28174391125674 1.74638324023015 6.08793315954123
4.69579092210528 1.68355665489808 1.80527801083662
2.09168420020885 4.34091786997815 5.16886272490462
2.66582521787055 2.40574057890710 3.30099138330667
0.936353370714130 -2.929232548956921E-003 0.500775487472017
3.64155419034156 4.58251275388346 0.438735241520958
4.118874085186498E-002 2.09659246239631 4.45937023333255
2.114695391384055E-002 0.996759153189464 4.30982292829527
4.70739348466279 1.64713298088055 5.62195416639182
==================================================
Total energy (eV)
--------------------------------------------------
-100.598088873750
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
1.55675053301133 0.759484055722559 -1.16708077820686
-5.21959123435588 -2.17442885830980 -1.66660732678403
0.525691535775614 -1.07580537160069 -2.42517749423970
-2.64782614794937 0.658446487954730 -2.96720770890735
8.665788665549963E-002 -1.23186074979628 1.69596755416482
1.31849030375200 2.91546206821664 2.422977808395560E-002
-0.316208451929029 0.881866114043922 1.39434326946414
0.443016340118754 -1.83483434594096 0.618160980021591
-0.912487764002751 0.133698723425374 2.80301961812869
1.47500352996007 -9.016893647204980E-003 9.931385819646253E-002
1.88018385809558 -0.740731577942442 1.38854550264968
1.42726350804084 0.263104658422714 0.683331533689716
0.712832102284726 0.200446463128928 -0.898101175408900
-0.293225819736109 1.25313782148571 0.414420744448175
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-17.5343726446092 -2.15017261614896 -37.6431514517153
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-9.31414088108131 -52.0969520881288 10.9576053642368