{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P2_1/c"
}
"basis-atom-coordinates" {
"source-value" [
[
0.958046
0.136714
0.188227
]
[
0.541954
0.636714
0.811773
]
[
0.458046
0.363286
0.188227
]
[
0.041954
0.863286
0.811773
]
[
0.73364
0.243461
0.424265
]
[
0.068985
0.520403
0.260405
]
[
0.26636
0.756539
0.575735
]
[
0.791748
0.872073
0.975105
]
[
0.431015
0.020403
0.739595
]
[
0.708252
0.372073
0.024895
]
[
0.76636
0.743461
0.575735
]
[
0.568985
0.979597
0.260405
]
[
0.23364
0.256539
0.424265
]
[
0.208252
0.127927
0.024895
]
[
0.291748
0.627927
0.975105
]
[
0.931015
0.479597
0.739595
]
[
0.009936
0.089289
0.70607
]
[
0.490064
0.589289
0.29393
]
[
0.990064
0.910711
0.29393
]
[
0.509936
0.410711
0.70607
]
[
0.148105
0.178499
0.314636
]
[
0.01414
0.631307
0.78215
]
[
0.143725
0.539591
0.987922
]
[
0.445741
0.713758
0.947602
]
[
0.507672
0.883322
0.155496
]
[
0.211534
0.462008
0.201774
]
[
0.856275
0.460409
0.012078
]
[
0.674931
0.465484
0.136914
]
[
0.711534
0.037992
0.201774
]
[
0.809947
0.137975
0.518771
]
[
0.333113
0.150421
0.68152
]
[
0.637383
0.086293
0.376978
]
[
0.309947
0.362025
0.518771
]
[
0.678029
0.888176
0.538057
]
[
0.166887
0.650421
0.31848
]
[
0.325069
0.534516
0.863086
]
[
0.054259
0.213758
0.052398
]
[
0.935628
0.558104
0.334252
]
[
0.643725
0.960409
0.987922
]
[
0.945741
0.786242
0.947602
]
[
0.821971
0.388176
0.461943
]
[
0.992328
0.383322
0.844504
]
[
0.007672
0.616678
0.155496
]
[
0.321971
0.111824
0.461943
]
[
0.723674
0.26838
0.918182
]
[
0.890173
0.988882
0.053632
]
[
0.690053
0.637975
0.481229
]
[
0.596519
0.277202
0.495964
]
[
0.109827
0.011118
0.946368
]
[
0.609827
0.488882
0.946368
]
[
0.554259
0.286242
0.052398
]
[
0.788466
0.537992
0.798226
]
[
0.862617
0.586293
0.623022
]
[
0.362617
0.913707
0.623022
]
[
0.276326
0.73162
0.081818
]
[
0.142244
0.806979
0.660019
]
[
0.435628
0.941896
0.334252
]
[
0.98586
0.368693
0.21785
]
[
0.357756
0.306979
0.339981
]
[
0.205699
0.752194
0.892692
]
[
0.642244
0.693021
0.660019
]
[
0.564372
0.058104
0.665748
]
[
0.390173
0.511118
0.053632
]
[
0.137383
0.413707
0.376978
]
[
0.403481
0.722798
0.504036
]
[
0.48586
0.131307
0.21785
]
[
0.356275
0.039591
0.012078
]
[
0.096519
0.222798
0.495964
]
[
0.705699
0.747806
0.892692
]
[
0.51414
0.868693
0.78215
]
[
0.288466
0.962008
0.798226
]
[
0.851895
0.821501
0.685364
]
[
0.064372
0.441896
0.665748
]
[
0.174931
0.034516
0.136914
]
[
0.351895
0.678499
0.685364
]
[
0.178029
0.611824
0.538057
]
[
0.825069
0.965484
0.863086
]
[
0.794301
0.247806
0.107308
]
[
0.776326
0.76838
0.081818
]
[
0.666887
0.849579
0.31848
]
[
0.833113
0.349579
0.68152
]
[
0.648105
0.321501
0.314636
]
[
0.223674
0.23162
0.918182
]
[
0.492328
0.116678
0.844504
]
[
0.903481
0.777202
0.504036
]
[
0.190053
0.862025
0.481229
]
[
0.857756
0.193021
0.339981
]
[
0.294301
0.252194
0.107308
]
]
}
"species" {
"source-value" [
"Hg"
"Hg"
"Hg"
"Hg"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Sb"
"Xe"
"Xe"
"Xe"
"Xe"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
"F"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 10.8209864172
"source-unit" "angstrom"
}
"b" {
"source-value" 10.75445866
"source-unit" "angstrom"
}
"c" {
"source-value" 14.0835665693
"source-unit" "angstrom"
}
"beta" {
"source-value" 94.4745348817
"source-unit" "degree"
}
}