{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "C2"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0.87842
0
]
[
0.122499
0.756786
0.865364
]
[
0.867017
0.749686
0.617087
]
[
0.749106
0.004586
0.874766
]
[
0.5
0.630796
0
]
[
0.735903
0.372821
0.747377
]
[
0.746201
0.62732
0.75387
]
[
0
0.634141
0.5
]
[
0.624729
0.749645
0.872665
]
[
0.874142
0.496559
0.617792
]
[
0.364295
0.746394
0.616923
]
[
0.884096
0.992608
0.641502
]
[
0.615904
0.492608
0.358498
]
[
0.132983
0.749686
0.382913
]
[
0.625858
0.996559
0.382208
]
[
0.877501
0.756786
0.134636
]
[
0.5
0.60898
0.5
]
[
0.5
0.877631
0.5
]
[
0.753799
0.12732
0.24613
]
[
0.764097
0.872821
0.252623
]
[
0
0.620314
0
]
[
0.750894
0.504586
0.125234
]
[
0.635705
0.746394
0.383077
]
[
0.375271
0.749645
0.127335
]
[
0.5
0.884379
0
]
[
0.5
0.37842
0
]
[
0.622499
0.256786
0.865364
]
[
0.367017
0.249686
0.617087
]
[
0.249106
0.504586
0.874766
]
[
0
0.130796
0
]
[
0.235903
0.872821
0.747377
]
[
0.246201
0.12732
0.75387
]
[
0.5
0.134141
0.5
]
[
0.124729
0.249645
0.872665
]
[
0.374142
0.996559
0.617792
]
[
0.864295
0.246394
0.616923
]
[
0.384096
0.492608
0.641502
]
[
0.115904
0.992608
0.358498
]
[
0.632983
0.249686
0.382913
]
[
0.125858
0.496559
0.382208
]
[
0.377501
0.256786
0.134636
]
[
0
0.10898
0.5
]
[
0
0.377631
0.5
]
[
0.253799
0.62732
0.24613
]
[
0.264097
0.372821
0.252623
]
[
0.5
0.120314
0
]
[
0.250894
0.004586
0.125234
]
[
0.135705
0.246394
0.383077
]
[
0.875271
0.249645
0.127335
]
[
0
0.384379
0
]
[
0.877442
0.742138
0.880202
]
[
0.750269
0.37237
0.994846
]
[
0.753481
0.632472
0.993
]
[
0.986652
0.633316
0.732036
]
[
0.985093
0.864644
0.749408
]
[
0.376741
0.764245
0.880628
]
[
0.862394
0.501097
0.842783
]
[
0.878699
0.003335
0.870766
]
[
0.122251
0.744884
0.622301
]
[
0.626633
0.506172
0.603195
]
[
0.617286
0.006935
0.608791
]
[
0.877749
0.744884
0.377699
]
[
0.484206
0.869592
0.731396
]
[
0.489315
0.629196
0.736806
]
[
0.746465
0.375521
0.515988
]
[
0.752169
0.616837
0.516857
]
[
0.753535
0.875521
0.484012
]
[
0.747831
0.116837
0.483143
]
[
0.014907
0.864644
0.250592
]
[
0.013348
0.633316
0.267964
]
[
0.614728
0.734759
0.613613
]
[
0.882714
0.506935
0.391209
]
[
0.873367
0.006172
0.396805
]
[
0.385272
0.734759
0.386387
]
[
0.621301
0.503335
0.129234
]
[
0.637606
0.001097
0.157217
]
[
0.122558
0.742138
0.119798
]
[
0.510685
0.629196
0.263194
]
[
0.515794
0.869592
0.268604
]
[
0.746519
0.132472
0.007
]
[
0.749731
0.87237
0.005154
]
[
0.623259
0.764245
0.119372
]
[
0.377442
0.242138
0.880202
]
[
0.250269
0.87237
0.994846
]
[
0.253481
0.132472
0.993
]
[
0.486652
0.133316
0.732036
]
[
0.485093
0.364644
0.749408
]
[
0.876741
0.264245
0.880628
]
[
0.362394
0.001097
0.842783
]
[
0.378699
0.503335
0.870766
]
[
0.622251
0.244884
0.622301
]
[
0.126633
0.006172
0.603195
]
[
0.117286
0.506935
0.608791
]
[
0.377749
0.244884
0.377699
]
[
0.984206
0.369592
0.731396
]
[
0.989315
0.129196
0.736806
]
[
0.246465
0.875521
0.515988
]
[
0.252169
0.116837
0.516857
]
[
0.253535
0.375521
0.484012
]
[
0.247831
0.616837
0.483143
]
[
0.514907
0.364644
0.250592
]
[
0.513348
0.133316
0.267964
]
[
0.114728
0.234759
0.613613
]
[
0.382714
0.006935
0.391209
]
[
0.373367
0.506172
0.396805
]
[
0.885272
0.234759
0.386387
]
[
0.121301
0.003335
0.129234
]
[
0.137606
0.501097
0.157217
]
[
0.622558
0.242138
0.119798
]
[
0.010685
0.129196
0.263194
]
[
0.015794
0.369592
0.268604
]
[
0.246519
0.632472
0.007
]
[
0.249731
0.37237
0.005154
]
[
0.123259
0.264245
0.119372
]
]
}
"species" {
"source-value" [
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"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" 14.823754
"source-unit" "angstrom"
}
"b" {
"source-value" 12.25688101
"source-unit" "angstrom"
}
"c" {
"source-value" 8.67944036
"source-unit" "angstrom"
}
"beta" {
"source-value" 124.90821219
"source-unit" "degree"
}
}