{
"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" [
[
0.699975
0.704821
0.705266
]
[
0.319375
0.719935
0.666852
]
[
0.490216
0.246887
0.939556
]
[
0.300025
0.295179
0.294734
]
[
0.680625
0.280065
0.333148
]
[
0.122557
0.261315
0.14158
]
[
0.490216
0.253113
0.439556
]
[
0.509784
0.746887
0.560444
]
[
0.122557
0.238685
0.64158
]
[
0.877443
0.738685
0.85842
]
[
0.300025
0.204821
0.794734
]
[
0.509784
0.753113
0.060444
]
[
0.699975
0.795179
0.205266
]
[
0.319375
0.780065
0.166852
]
[
0.877443
0.761315
0.35842
]
[
0.680625
0.219935
0.833148
]
[
0.112678
0.738124
0.525244
]
[
0.13203
0.780774
0.259132
]
[
0.685534
0.707897
0.953394
]
[
0.919897
0.797234
0.12459
]
[
0.497245
0.211339
0.194082
]
[
0.86797
0.219226
0.740868
]
[
0.30596
0.691101
0.912512
]
[
0.497245
0.288661
0.694082
]
[
0.314466
0.292103
0.046606
]
[
0.69404
0.191101
0.587488
]
[
0.080103
0.297234
0.37541
]
[
0.887322
0.238124
0.974756
]
[
0.112678
0.761876
0.025244
]
[
0.69404
0.308899
0.087488
]
[
0.887322
0.261876
0.474756
]
[
0.685534
0.792103
0.453394
]
[
0.080103
0.202766
0.87541
]
[
0.502755
0.788661
0.805918
]
[
0.314466
0.207897
0.546606
]
[
0.30596
0.808899
0.412512
]
[
0.13203
0.719226
0.759132
]
[
0.86797
0.280774
0.240868
]
[
0.502755
0.711339
0.305918
]
[
0.919897
0.702766
0.62459
]
[
0.849149
0.65141
0.182008
]
[
0.811605
0.111573
0.405963
]
[
0.210669
0.005111
0.220277
]
[
0.638779
0.999351
0.101461
]
[
0.399729
0.408896
0.737781
]
[
0.994887
0.984463
0.616053
]
[
0.62698
0.983673
0.637227
]
[
0.789331
0.994889
0.779723
]
[
0.525041
0.094983
0.848415
]
[
0.37302
0.016327
0.362773
]
[
0.361221
0.499351
0.398539
]
[
0.811044
0.019309
0.285514
]
[
0.272051
0.372048
0.614403
]
[
0.600271
0.908896
0.762219
]
[
0.60886
0.019739
0.399614
]
[
0.474959
0.905017
0.151585
]
[
0.594769
0.422706
0.022162
]
[
0.787764
0.073762
0.005695
]
[
0.607512
0.084636
0.247086
]
[
0.058037
0.46732
0.561141
]
[
0.212236
0.926238
0.994305
]
[
0.150851
0.34859
0.817992
]
[
0.811605
0.388427
0.905963
]
[
0.941963
0.96732
0.938859
]
[
0.525041
0.405017
0.348415
]
[
0.991952
0.494437
0.323332
]
[
0.405231
0.577294
0.977838
]
[
0.221467
0.841705
0.82433
]
[
0.474959
0.594983
0.651585
]
[
0.60886
0.480261
0.899614
]
[
0.212236
0.573762
0.494305
]
[
0.991952
0.005563
0.823332
]
[
0.994887
0.515537
0.116053
]
[
0.57944
0.596782
0.47022
]
[
0.787764
0.426238
0.505695
]
[
0.188395
0.611573
0.094037
]
[
0.39114
0.980261
0.600386
]
[
0.849149
0.84859
0.682008
]
[
0.600271
0.591104
0.262219
]
[
0.188956
0.980691
0.714486
]
[
0.638779
0.500649
0.601461
]
[
0.778533
0.341705
0.67567
]
[
0.727949
0.872048
0.885597
]
[
0.37302
0.483673
0.862773
]
[
0.727949
0.627952
0.385597
]
[
0.789331
0.505111
0.279723
]
[
0.188395
0.888427
0.594037
]
[
0.811044
0.480691
0.785514
]
[
0.392488
0.584636
0.252914
]
[
0.39114
0.519739
0.100386
]
[
0.005113
0.015537
0.383947
]
[
0.150851
0.15141
0.317992
]
[
0.272051
0.127952
0.114403
]
[
0.778533
0.158295
0.17567
]
[
0.594769
0.077294
0.522162
]
[
0.008048
0.994437
0.176668
]
[
0.005113
0.484463
0.883947
]
[
0.221467
0.658295
0.32433
]
[
0.57944
0.903218
0.97022
]
[
0.62698
0.516327
0.137227
]
[
0.607512
0.415364
0.747086
]
[
0.399729
0.091104
0.237781
]
[
0.392488
0.915364
0.752914
]
[
0.188956
0.519309
0.214486
]
[
0.42056
0.096782
0.02978
]
[
0.058037
0.03268
0.061141
]
[
0.42056
0.403218
0.52978
]
[
0.361221
0.000649
0.898539
]
[
0.941963
0.53268
0.438859
]
[
0.210669
0.494889
0.720277
]
[
0.405231
0.922706
0.477838
]
[
0.008048
0.505563
0.676668
]
]
}
"species" {
"source-value" [
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Dy"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"Te"
"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" 13.9215875395
"source-unit" "angstrom"
}
"b" {
"source-value" 5.43060074
"source-unit" "angstrom"
}
"c" {
"source-value" 22.8548862691
"source-unit" "angstrom"
}
"beta" {
"source-value" 98.6152265532
"source-unit" "degree"
}
}