{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Cc"
}
"basis-atom-coordinates" {
"source-value" [
[
0.986369
0.98836
0.253494
]
[
0.986369
0.01164
0.753494
]
[
0.486369
0.48836
0.253494
]
[
0.486369
0.51164
0.753494
]
[
0.679682
0.066055
0.337943
]
[
0.787447
0.090352
0.449066
]
[
0.254585
0.832505
0.347753
]
[
0.224391
0.906911
0.467812
]
[
0.167986
0.194789
0.38411
]
[
0.052966
0.332514
0.357932
]
[
0.81419
0.77682
0.346966
]
[
0.942586
0.651232
0.359065
]
[
0.81419
0.22318
0.846966
]
[
0.942586
0.348768
0.859065
]
[
0.052966
0.667486
0.857932
]
[
0.167986
0.805211
0.88411
]
[
0.679682
0.933945
0.837943
]
[
0.787447
0.909648
0.949066
]
[
0.254585
0.167495
0.847753
]
[
0.224391
0.093089
0.967812
]
[
0.365457
0.949532
0.681267
]
[
0.135546
0.846709
0.610364
]
[
0.763994
0.214227
0.610602
]
[
0.693068
0.040938
0.623563
]
[
0.950574
0.673543
0.648118
]
[
0.921346
0.777451
0.534102
]
[
0.047008
0.329202
0.648888
]
[
0.085018
0.224121
0.545755
]
[
0.047008
0.670798
0.148888
]
[
0.085018
0.775879
0.045755
]
[
0.950574
0.326457
0.148118
]
[
0.921346
0.222549
0.034102
]
[
0.135546
0.153291
0.110364
]
[
0.365457
0.050468
0.181267
]
[
0.693068
0.959062
0.123563
]
[
0.763994
0.785773
0.110602
]
[
0.179682
0.566055
0.337943
]
[
0.287447
0.590352
0.449066
]
[
0.754585
0.332505
0.347753
]
[
0.724391
0.406911
0.467812
]
[
0.667986
0.694789
0.38411
]
[
0.552966
0.832514
0.357932
]
[
0.31419
0.27682
0.346966
]
[
0.442586
0.151232
0.359065
]
[
0.31419
0.72318
0.846966
]
[
0.442586
0.848768
0.859065
]
[
0.552966
0.167486
0.857932
]
[
0.667986
0.305211
0.88411
]
[
0.179682
0.433945
0.837943
]
[
0.287447
0.409648
0.949066
]
[
0.754585
0.667495
0.847753
]
[
0.724391
0.593089
0.967812
]
[
0.865457
0.449532
0.681267
]
[
0.635546
0.346709
0.610364
]
[
0.263994
0.714227
0.610602
]
[
0.193068
0.540938
0.623563
]
[
0.450574
0.173543
0.648118
]
[
0.421346
0.277451
0.534102
]
[
0.547008
0.829202
0.648888
]
[
0.585018
0.724121
0.545755
]
[
0.547008
0.170798
0.148888
]
[
0.585018
0.275879
0.045755
]
[
0.450574
0.826457
0.148118
]
[
0.421346
0.722549
0.034102
]
[
0.635546
0.653291
0.110364
]
[
0.865457
0.550468
0.181267
]
[
0.193068
0.459062
0.123563
]
[
0.263994
0.285773
0.110602
]
[
0.511366
0.008244
0.319997
]
[
0.511366
0.991756
0.819997
]
[
0.465534
0.991
0.692093
]
[
0.465534
0.009
0.192093
]
[
0.780368
0.090649
0.361316
]
[
0.210588
0.923606
0.379368
]
[
0.070794
0.221636
0.385247
]
[
0.907652
0.760981
0.382535
]
[
0.907652
0.239019
0.882535
]
[
0.070794
0.778364
0.885247
]
[
0.780368
0.909351
0.861316
]
[
0.210588
0.076394
0.879368
]
[
0.23579
0.864188
0.609154
]
[
0.781256
0.087438
0.608828
]
[
0.95038
0.781441
0.62044
]
[
0.087726
0.228727
0.632425
]
[
0.087726
0.771273
0.132425
]
[
0.95038
0.218559
0.12044
]
[
0.23579
0.135812
0.109154
]
[
0.781256
0.912562
0.108828
]
[
0.011366
0.508244
0.319997
]
[
0.011366
0.491756
0.819997
]
[
0.965534
0.491
0.692093
]
[
0.965534
0.509
0.192093
]
[
0.280368
0.590649
0.361316
]
[
0.710588
0.423606
0.379368
]
[
0.570794
0.721636
0.385247
]
[
0.407652
0.260981
0.382535
]
[
0.407652
0.739019
0.882535
]
[
0.570794
0.278364
0.885247
]
[
0.280368
0.409351
0.861316
]
[
0.710588
0.576394
0.879368
]
[
0.73579
0.364188
0.609154
]
[
0.281256
0.587438
0.608828
]
[
0.45038
0.281441
0.62044
]
[
0.587726
0.728727
0.632425
]
[
0.587726
0.271273
0.132425
]
[
0.45038
0.718559
0.12044
]
[
0.73579
0.635812
0.109154
]
[
0.281256
0.412562
0.108828
]
]
}
"species" {
"source-value" [
"Sr"
"Sr"
"Sr"
"Sr"
"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"
"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"
"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" 9.70801830698
"source-unit" "angstrom"
}
"b" {
"source-value" 8.75229258814
"source-unit" "angstrom"
}
"c" {
"source-value" 11.4097135784
"source-unit" "angstrom"
}
"beta" {
"source-value" 95.5113995632
"source-unit" "degree"
}
}