{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "C2/c"
}
"basis-atom-coordinates" {
"source-value" [
[
0.885776
0.075222
0.896175
]
[
0.114224
0.075222
0.603825
]
[
0.114224
0.924778
0.103825
]
[
0.885776
0.924778
0.396175
]
[
0.78894
0.832245
0.599035
]
[
0.21106
0.832245
0.900965
]
[
0.21106
0.167755
0.400965
]
[
0.78894
0.167755
0.099035
]
[
0.14087
0.304429
0.91047
]
[
0.85913
0.304429
0.58953
]
[
0.85913
0.695571
0.08953
]
[
0.14087
0.695571
0.41047
]
[
0.015085
0.43719
0.441634
]
[
0.984915
0.43719
0.058366
]
[
0.984915
0.56281
0.558366
]
[
0.015085
0.56281
0.941634
]
[
0.385776
0.575222
0.896175
]
[
0.614224
0.575222
0.603825
]
[
0.614224
0.424778
0.103825
]
[
0.385776
0.424778
0.396175
]
[
0.28894
0.332245
0.599035
]
[
0.71106
0.332245
0.900965
]
[
0.71106
0.667755
0.400965
]
[
0.28894
0.667755
0.099035
]
[
0.64087
0.804429
0.91047
]
[
0.35913
0.804429
0.58953
]
[
0.35913
0.195571
0.08953
]
[
0.64087
0.195571
0.41047
]
[
0.515085
0.93719
0.441634
]
[
0.484915
0.93719
0.058366
]
[
0.484915
0.06281
0.558366
]
[
0.515085
0.06281
0.941634
]
[
0.726776
0.914114
0.863107
]
[
0.273224
0.914114
0.636893
]
[
0.273224
0.085886
0.136893
]
[
0.726776
0.085886
0.363107
]
[
0.639365
0.001114
0.652731
]
[
0.360635
0.001114
0.847269
]
[
0.360635
0.998886
0.347269
]
[
0.639365
0.998886
0.152731
]
[
0.990104
0.825085
0.358463
]
[
0.009896
0.825085
0.141537
]
[
0.009896
0.174915
0.641537
]
[
0.990104
0.174915
0.858463
]
[
0.919008
0.733252
0.631794
]
[
0.080992
0.733252
0.868206
]
[
0.080992
0.266748
0.368206
]
[
0.919008
0.266748
0.131794
]
[
0.226776
0.414114
0.863107
]
[
0.773224
0.414114
0.636893
]
[
0.773224
0.585886
0.136893
]
[
0.226776
0.585886
0.363107
]
[
0.139365
0.501114
0.652731
]
[
0.860635
0.501114
0.847269
]
[
0.860635
0.498886
0.347269
]
[
0.139365
0.498886
0.152731
]
[
0.490104
0.325085
0.358463
]
[
0.509896
0.325085
0.141537
]
[
0.509896
0.674915
0.641537
]
[
0.490104
0.674915
0.858463
]
[
0.419008
0.233252
0.631794
]
[
0.580992
0.233252
0.868206
]
[
0.580992
0.766748
0.368206
]
[
0.419008
0.766748
0.131794
]
[
0.617031
0.948174
0.75335
]
[
0.382969
0.948174
0.74665
]
[
0.382969
0.051826
0.24665
]
[
0.617031
0.051826
0.25335
]
[
0
0.878094
0.25
]
[
0
0.121906
0.75
]
[
0
0.783041
0.75
]
[
0
0.216959
0.25
]
[
0.789914
0.854736
0.823222
]
[
0.210086
0.854736
0.676778
]
[
0.210086
0.145264
0.176778
]
[
0.789914
0.145264
0.323222
]
[
0.774735
0.991149
0.92389
]
[
0.225265
0.991149
0.57611
]
[
0.225265
0.008851
0.07611
]
[
0.774735
0.008851
0.42389
]
[
0.655934
0.869288
0.92486
]
[
0.344066
0.869288
0.57514
]
[
0.344066
0.130712
0.07514
]
[
0.655934
0.130712
0.42486
]
[
0.61217
0.941043
0.560033
]
[
0.38783
0.941043
0.939967
]
[
0.38783
0.058957
0.439967
]
[
0.61217
0.058957
0.060033
]
[
0.046721
0.570659
0.632094
]
[
0.953279
0.570659
0.867906
]
[
0.953279
0.429341
0.367906
]
[
0.046721
0.429341
0.132094
]
[
0.746746
0.040106
0.69148
]
[
0.253254
0.040106
0.80852
]
[
0.253254
0.959894
0.30852
]
[
0.746746
0.959894
0.19148
]
[
0.101402
0.797955
0.422894
]
[
0.898598
0.797955
0.077106
]
[
0.898598
0.202045
0.577106
]
[
0.101402
0.202045
0.922894
]
[
0.90241
0.762618
0.321101
]
[
0.09759
0.762618
0.178899
]
[
0.09759
0.237382
0.678899
]
[
0.90241
0.237382
0.821101
]
[
0.964198
0.903238
0.421614
]
[
0.035802
0.903238
0.078386
]
[
0.035802
0.096762
0.578386
]
[
0.964198
0.096762
0.921614
]
[
0.994529
0.951295
0.700748
]
[
0.005471
0.951295
0.799252
]
[
0.005471
0.048705
0.299252
]
[
0.994529
0.048705
0.200748
]
[
0.85267
0.820465
0.574346
]
[
0.14733
0.820465
0.925654
]
[
0.14733
0.179535
0.425654
]
[
0.85267
0.179535
0.074346
]
[
0.841122
0.676485
0.659587
]
[
0.158878
0.676485
0.840413
]
[
0.158878
0.323515
0.340413
]
[
0.841122
0.323515
0.159587
]
[
0.117031
0.448174
0.75335
]
[
0.882969
0.448174
0.74665
]
[
0.882969
0.551826
0.24665
]
[
0.117031
0.551826
0.25335
]
[
0.5
0.378094
0.25
]
[
0.5
0.621906
0.75
]
[
0.5
0.283041
0.75
]
[
0.5
0.716959
0.25
]
[
0.289914
0.354736
0.823222
]
[
0.710086
0.354736
0.676778
]
[
0.710086
0.645264
0.176778
]
[
0.289914
0.645264
0.323222
]
[
0.274735
0.491149
0.92389
]
[
0.725265
0.491149
0.57611
]
[
0.725265
0.508851
0.07611
]
[
0.274735
0.508851
0.42389
]
[
0.155934
0.369288
0.92486
]
[
0.844066
0.369288
0.57514
]
[
0.844066
0.630712
0.07514
]
[
0.155934
0.630712
0.42486
]
[
0.11217
0.441043
0.560033
]
[
0.88783
0.441043
0.939967
]
[
0.88783
0.558957
0.439967
]
[
0.11217
0.558957
0.060033
]
[
0.546721
0.070659
0.632094
]
[
0.453279
0.070659
0.867906
]
[
0.453279
0.929341
0.367906
]
[
0.546721
0.929341
0.132094
]
[
0.246746
0.540106
0.69148
]
[
0.753254
0.540106
0.80852
]
[
0.753254
0.459894
0.30852
]
[
0.246746
0.459894
0.19148
]
[
0.601402
0.297955
0.422894
]
[
0.398598
0.297955
0.077106
]
[
0.398598
0.702045
0.577106
]
[
0.601402
0.702045
0.922894
]
[
0.40241
0.262618
0.321101
]
[
0.59759
0.262618
0.178899
]
[
0.59759
0.737382
0.678899
]
[
0.40241
0.737382
0.821101
]
[
0.464198
0.403238
0.421614
]
[
0.535802
0.403238
0.078386
]
[
0.535802
0.596762
0.578386
]
[
0.464198
0.596762
0.921614
]
[
0.494529
0.451295
0.700748
]
[
0.505471
0.451295
0.799252
]
[
0.505471
0.548705
0.299252
]
[
0.494529
0.548705
0.200748
]
[
0.35267
0.320465
0.574346
]
[
0.64733
0.320465
0.925654
]
[
0.64733
0.679535
0.425654
]
[
0.35267
0.679535
0.074346
]
[
0.341122
0.176485
0.659587
]
[
0.658878
0.176485
0.840413
]
[
0.658878
0.823515
0.340413
]
[
0.341122
0.823515
0.159587
]
]
}
"species" {
"source-value" [
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"H"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
"O"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 12.75425695
"source-unit" "angstrom"
}
"b" {
"source-value" 15.34290702
"source-unit" "angstrom"
}
"c" {
"source-value" 12.88472482
"source-unit" "angstrom"
}
"beta" {
"source-value" 109.77552264
"source-unit" "degree"
}
}