****************************************************************************************************
Results at 212 MD step.
====================================================================================================
Total energies (eV)
----------------------------------------------------------------------------------------------------
-779.595165 -779.603778
-780.431207 -780.436083
-780.065839 -780.011166
-780.086559 -780.111289
-780.135585 -780.161316
-780.227260 -780.201701
-778.964900 -778.873237
-779.569731 -779.616127
-779.469007 -779.542486
-780.403781 -780.439159
-780.039968 -779.834726
-779.163356 -779.379648
-780.182165 -779.968895
-780.140147 -779.810838
-779.058942 -779.463831
-777.629827 -777.731568
-779.507537 -779.385270
-780.946564 -781.019787
-780.430983 -780.378513
-779.351003 -779.307680
-781.100546 -781.176427
-781.712267 -781.657235
-781.213769 -781.101915
-780.626121 -780.460850
-781.512536 -781.572611
-780.432028 -780.394071
-780.106695 -780.124535
-782.880322 -782.977635
-782.192325 -782.212987
-781.126878 -781.282751
-781.918141 -781.885476
-782.985829 -782.920746
-782.594606 -782.626316
-781.923450 -781.892734
-782.323461 -782.398254
-782.412228 -782.469827
-781.545976 -781.585093
====================================================================================================
Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
0.356820 0.348179
1.689803 1.725741
-1.693538 -1.753270
-3.489305 -3.425645
-1.665542 -1.744742
-2.174916 -2.160612
-0.238745 -0.082390
0.071399 0.120299
2.540212 2.366323
-3.602635 -3.736931
-0.262337 -0.026532
-0.463219 -0.642849
1.973511 1.831470
-0.836822 -0.793821
0.986033 1.024282
2.527315 2.443488
-1.359926 -1.322041
1.385788 1.431378
-1.126357 -1.107025
-0.653956 -0.737521
-1.302801 -1.042515
-1.528276 -1.627150
-0.329576 -0.305602
-0.175020 -0.195087
0.398010 0.348281
3.355719 3.326737
1.399728 1.420909
-0.026933 0.041082
-1.610533 -1.484955
-0.186019 -0.358334
-2.086817 -2.029036
-0.895229 -0.854711
2.792454 2.673036
3.959824 4.011994
1.556333 1.559428
1.848482 1.809397
0.192356 0.165836
2.188251 2.345052
-0.012739 0.185136
0.039802 -0.099831
0.348282 0.430891
1.388390 1.476997
-0.600334 -0.553179
0.545130 0.346033
0.077397 0.357326
0.467305 0.526515
-2.541187 -2.529419
1.226136 1.128859
-3.415321 -3.328247
-0.011728 0.008235
0.125833 0.024792
0.043709 -0.025013
0.658195 0.610454
-1.194623 -1.276730
1.021524 1.069034
-0.163867 0.068581
1.537883 1.229144
-1.569231 -1.473632
-0.478397 -0.325390
2.358352 2.170018
1.098405 1.096740
-4.351287 -4.264391
-1.374678 -1.267811
-1.297677 -1.112674
-0.708091 -0.772843
-0.124919 0.014227
1.167141 1.130338
1.172988 0.988411
0.530206 0.694131
-2.962135 -3.055288
0.270867 0.378970
-1.640292 -1.438154
-0.688957 -0.545172
-0.693455 -0.630410
-1.710980 -1.826523
0.553443 0.615118
-1.421774 -1.381943
-0.921755 -0.913127
-1.661023 -1.659648
1.700148 1.736494
-0.481406 -0.652311
-0.346529 -0.265459
-0.665036 -0.749791
1.326304 1.139416
-0.144558 -0.091099
-0.148489 -0.283853
1.653590 1.855824
-0.446166 -0.312491
0.187998 0.167175
-0.294922 -0.213503
1.313688 1.498599
-1.087360 -1.131865
0.303251 0.318868
-4.084935 -4.043651
-0.004512 -0.156507
-2.009818 -1.851009
-0.496793 -0.459419
-0.619074 -0.644761
-1.053854 -1.013658
-0.452156 -0.593975
0.274128 0.298436
0.021553 0.056660
-0.308295 -0.332026
-0.076160 -0.018774
-1.822176 -1.910948
-0.017116 -0.195817
0.515045 0.493798
-1.801188 -1.971694
-1.557440 -1.697395
-0.150754 -0.156283
1.313466 1.429259
4.858434 4.977133
0.389029 0.112232
0.558817 0.771473
0.684552 0.650181
0.248121 0.156629
-2.118921 -2.168216
0.253513 0.367998
0.964127 0.928085
0.076166 0.129170
-0.573410 -0.531656
0.191163 0.215967
-0.104823 -0.181200
0.237866 0.195300
-0.282041 -0.237814
-0.434881 -0.425484
-0.881922 -0.760884
1.280323 1.148213
-0.557782 -0.632913
-0.233950 -0.208762
0.688933 0.630494
0.307856 0.244994
1.271097 1.294197
0.278065 0.306517
-1.477159 -1.538004
0.755732 0.864130
0.258278 0.253085
1.892563 1.848881
-1.612934 -1.492214
0.035574 0.076583
-0.029560 -0.046511
1.317518 1.199952
-1.636332 -1.644707
1.466048 1.379389
-0.092667 0.145845
-0.672606 -0.526179
-0.732775 -0.734299
1.389986 1.433232
0.393239 0.382174
3.699134 3.869479
0.697218 0.686798
-0.015820 -0.152254
-0.160591 -0.123733
-1.190510 -1.132778
1.105669 0.945017
2.058127 2.193264
-0.145852 -0.114171
0.240810 0.222696
-1.473335 -1.434256
-2.108627 -2.007594
-1.861675 -1.929576
-1.343541 -1.215847
-1.044595 -1.117050
-0.232713 -0.278181
1.594855 1.616660
-0.104597 -0.062243
-0.021988 -0.047337
-0.198928 -0.317498
1.197224 1.198948
0.280469 0.320736
-0.320548 -0.313394
-1.258973 -1.189066
1.224878 1.262846
-3.645828 -3.753561
0.420073 0.428507
-1.292617 -1.316779
-1.184419 -1.265240
-0.542968 -0.588578
-0.628284 -0.590813
-0.701496 -0.791853
-1.856105 -1.996732
-0.584195 -0.647427
0.795571 0.713250
1.184209 1.012436
-0.573896 -0.555759
-0.141549 -0.213037
-0.790824 -0.779004
-0.628597 -0.702900
0.276699 0.317470
-1.472288 -1.522591
-0.966676 -0.982921
-0.868644 -0.787419
0.890117 0.841680
-1.341318 -1.430181
1.930272 2.016010
0.155007 0.199407
-2.361044 -2.479876
1.752366 1.819104
0.410072 0.331281
-1.260601 -1.300610
-1.124984 -1.067297
-2.548560 -2.923561
1.637398 1.744785
-2.965307 -3.205879
0.284847 0.237013
1.532898 1.353567
-3.279466 -3.088188
-1.138600 -1.120933
0.646900 0.730838
-1.044793 -1.026299
-1.681823 -1.666129
0.431842 0.385632
1.958828 1.995935
3.446648 3.405411
1.444199 1.364361
2.101747 1.948996
0.678808 0.640764
2.364512 2.370486
-2.463705 -2.432370
0.327517 0.325850
0.304727 0.352681
0.167743 0.173295
-1.166096 -1.095472
1.885953 1.884717
0.673735 0.717548
0.709334 0.747757
-0.064674 -0.096738
-0.087006 -0.135144
1.640052 1.702541
-0.319744 -0.477285
2.608162 2.737902
0.860500 0.827728
-0.930506 -0.909971
1.496305 1.370554
3.191251 3.181578
1.089715 1.060810
-1.575391 -1.590079
-0.608839 -0.627795
1.299106 1.218078
-0.058346 -0.088513
1.112640 1.171324
1.576426 1.419974
-0.133157 -0.049006
-0.494378 -0.542963
0.838147 0.873854
-0.034312 -0.081482
0.033293 -0.018784
-0.329439 -0.220496
0.257457 0.380745
-0.815821 -0.849281
-0.951352 -0.908800
-1.354008 -1.395527
3.552088 3.487931
0.524793 0.550868
-2.945663 -2.813337
0.505163 0.443804
-0.242630 -0.224747
1.740786 1.931115
-0.780891 -0.776442
0.496613 0.539984
1.256506 1.354520
-0.288176 -0.336288
0.719178 0.672454
-0.917543 -0.935407
0.479059 0.507979
0.047307 0.175054
-1.110913 -1.239999
-0.403553 -0.366299
-0.592015 -0.494441
0.774905 0.735556
-0.609409 -0.668954
0.210526 0.255999
-3.177234 -3.223531
1.124776 1.005839
1.490412 1.588102
0.590058 0.544707
0.272974 0.317763
-0.013058 0.021880
0.850402 0.690928
2.014605 2.024935
-0.778676 -0.733232
1.407223 1.429584
0.872160 0.599438
0.755111 0.832569
-0.976195 -0.930665
0.485088 0.447027
-0.776162 -0.861509
-0.122470 -0.060102
-0.643036 -0.639824
0.458415 0.451701
-0.458868 -0.467082
0.429322 0.462614
-0.363824 -0.331595
2.994020 2.946166
0.198545 0.142282
-0.273945 -0.290098
-0.811545 -0.765577
2.621392 2.911901
-0.710889 -0.723995
2.503360 2.645523
-0.394495 -0.453570
2.788939 2.674838
-1.332571 -1.356466
1.310441 1.420805
-0.752446 -0.615255
2.620812 2.703128
-0.845062 -0.951344
-1.515659 -1.463765
-2.933785 -3.058950
0.134889 0.040329
-0.624502 -0.613540
-0.182144 -0.082455
0.885467 0.914338
0.609653 0.649079
0.136811 0.106334
-1.004997 -1.009535
0.152683 0.325945
-1.991534 -2.046639
-0.092139 -0.154929
-0.341739 -0.318487
-0.059398 -0.120825
1.589918 1.636966
-0.722942 -0.640842
3.708179 3.553757
0.811419 0.834818
1.910094 1.868609
-1.913754 -1.933276
-3.473400 -3.416190
-1.632648 -1.656849
-2.120482 -2.130201
-0.770845 -0.650599
0.759410 0.702776
1.050382 1.034225
-3.559094 -3.480167
-1.094640 -0.964396
-0.139199 -0.098899
1.412306 1.288402
-0.769655 -0.672071
0.486302 0.471318
2.107357 2.086498
-1.662509 -1.589352
0.825059 0.833597
-1.322548 -1.334625
-0.273804 -0.256781
-1.774838 -1.586917
-2.075577 -2.164466
-0.526462 -0.395689
0.289720 0.166312
-0.282346 -0.287227
3.140691 3.147377
1.150831 1.187451
0.235039 0.336891
-1.709453 -1.602178
-0.556251 -0.662968
-1.971965 -1.947363
-0.723768 -0.696420
2.344286 2.304997
2.712693 2.779386
0.608936 0.641294
2.340812 2.301662
0.303813 0.267120
2.564612 2.645413
0.295442 0.404323
0.270900 0.200175
0.211984 0.218683
0.777418 0.875639
-0.702756 -0.717838
0.827167 0.639705
0.849670 1.054483
-1.688031 -1.696424
0.935081 0.884758
0.273071 0.343433
-2.697124 -2.661622
0.415410 0.422443
-0.357127 -0.382958
0.153592 0.055981
0.088687 0.090532
-1.229749 -1.312225
1.435298 1.470293
0.085727 0.226826
0.985300 0.772335
-1.893404 -1.840409
-0.176139 -0.148479
2.819468 2.692640
0.407819 0.450479
-3.185782 -3.075785
-0.924796 -0.879207
-0.442338 -0.344278
-0.184185 -0.214664
-0.515825 -0.478787
1.585926 1.577136
0.668295 0.528730
0.245635 0.362603
-3.127406 -3.217287
-0.853741 -0.791959
-1.314655 -1.206794
-0.843962 -0.792796
-1.460167 -1.364630
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1.758382 1.696300
-1.056692 -1.222136
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-2.062931 -2.080508
1.152905 1.188822
-0.341559 -0.457761
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0.870346 0.717216
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0.315123 0.223044
1.979075 2.148456
-0.906324 -0.873834
0.456394 0.478929
-0.226855 -0.207412
0.869206 0.962063
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0.332085 0.213260
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-0.674542 -0.672985
-0.938440 -0.924086
-0.863263 -0.840432
-0.581050 -0.735237
1.116380 1.145362
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0.024258 -0.023253
-0.723582 -0.586258
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0.254036 0.081513
1.364880 1.398542
-1.455005 -1.602272
-1.851796 -1.944493
-0.174808 -0.188711
1.441754 1.481456
4.307745 4.209103
-1.936164 -1.901387
6.809544 6.395348
0.969199 0.933395
-0.187345 -0.233763
-1.892378 -1.937047
0.141732 0.248531
0.963370 0.988344
0.331707 0.380521
-0.868957 -0.932719
0.152447 0.250229
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0.376759 0.330504
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-0.825266 -0.748417
1.914574 1.757612
-0.377845 -0.416096
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1.067586 0.984139
0.143860 0.075279
1.251283 1.244641
0.371464 0.309878
-1.372960 -1.420427
1.264071 1.351959
0.258688 0.256016
2.456071 2.427683
-2.257133 -2.164873
0.417269 0.449985
0.802124 0.773662
1.146089 1.060833
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1.321487 1.219544
0.070190 0.251915
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1.651345 1.729006
-0.143574 -0.131540
3.805377 3.979638
0.690275 0.703884
0.239145 0.127882
-0.048507 -0.023731
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0.691001 0.514340
1.500242 1.541227
1.105722 1.149711
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1.378986 1.392756
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1.209206 1.166510
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0.942636 1.146847
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1.580406 1.492551
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0.432343 0.520070
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0.999240 0.973093
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1.854048 1.896422
0.081103 0.109573
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2.015599 2.027452
0.389598 0.346110
-1.266531 -1.314294
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0.984463 1.291072
1.447823 1.554444
0.370083 0.527886
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1.394978 1.324509
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0.294777 0.186216
1.550558 1.510260
3.662377 3.593987
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2.153289 2.041889
0.829759 0.832735
1.572229 1.567234
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0.232178 0.328923
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3.280137 3.257960
0.482712 0.551520
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1.221430 1.363643
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0.564151 0.575277
1.637947 1.654657
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0.471884 0.429553
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0.511323 0.576878
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0.993133 0.991520
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1.068125 0.966469
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1.681554 1.743330
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0.642756 0.658862
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0.436898 0.429827
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0.903128 0.938247
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0.266816 0.370011
0.017183 0.026572
1.323005 1.223938
0.464328 0.433686
-0.610493 -0.561230
-1.574429 -1.424496
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====================================================================================================
Stress (kbar)
----------------------------------------------------------------------------------------------------
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