{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "C2/m"
}
"basis-atom-coordinates" {
"source-value" [
[
0.091222
0
0.59394
]
[
0
0.5
0.5
]
[
0.908778
0
0.40606
]
[
0.799892
0.5
0.049079
]
[
0.700108
0
0.950921
]
[
0.709643
0
0.209319
]
[
0.500138
0
0.75003
]
[
0.090703
0
0.089962
]
[
0.600197
0.5
0.85064
]
[
0.299649
0
0.549908
]
[
0.790357
0.5
0.790681
]
[
0.899575
0
0.650197
]
[
0.909297
0
0.910038
]
[
0.200351
0.5
0.450092
]
[
0.100425
0
0.349803
]
[
0.999862
0.5
0.24997
]
[
0.899803
0
0.14936
]
[
0.591222
0.5
0.59394
]
[
0.5
0
0.5
]
[
0.408778
0.5
0.40606
]
[
0.299892
0
0.049079
]
[
0.200108
0.5
0.950921
]
[
0.209643
0.5
0.209319
]
[
0.000138
0.5
0.75003
]
[
0.590703
0.5
0.089962
]
[
0.100197
0
0.85064
]
[
0.799649
0.5
0.549908
]
[
0.290357
0
0.790681
]
[
0.399575
0.5
0.650197
]
[
0.409297
0.5
0.910038
]
[
0.700351
0
0.450092
]
[
0.600425
0.5
0.349803
]
[
0.499862
0
0.24997
]
[
0.399803
0.5
0.14936
]
[
0.792021
0.5
0.293807
]
[
0
0.5
0
]
[
0.707979
0
0.706193
]
[
0.292021
0
0.293807
]
[
0.5
0
0
]
[
0.207979
0.5
0.706193
]
[
0.833588
0
0.020756
]
[
0.67066
0.5
0.7211
]
[
0.732918
0.5
0.921244
]
[
0.06669
0.5
0.633567
]
[
0.633676
0
0.82212
]
[
0.967451
0
0.531986
]
[
0.533674
0.5
0.721773
]
[
0.032549
0
0.468014
]
[
0.863496
0.5
0.41509
]
[
0.866324
0.5
0.17788
]
[
0.93331
0.5
0.366433
]
[
0.933248
0.5
0.621619
]
[
0.768321
0
0.3329
]
[
0.767082
0
0.078756
]
[
0.82934
0
0.2789
]
[
0.333591
0.5
0.522052
]
[
0.166054
0
0.220909
]
[
0.666412
0.5
0.979244
]
[
0.233673
0
0.421338
]
[
0.733776
0.5
0.168115
]
[
0.566412
0
0.878909
]
[
0.063601
0.5
0.127711
]
[
0.133812
0.5
0.321107
]
[
0.631716
0
0.075652
]
[
0.466487
0.5
0.778333
]
[
0.972514
0
0.034228
]
[
0.027486
0
0.965772
]
[
0.033513
0
0.221667
]
[
0.866188
0.5
0.678893
]
[
0.868284
0.5
0.924348
]
[
0.933588
0.5
0.121091
]
[
0.936399
0.5
0.872289
]
[
0.766224
0
0.831885
]
[
0.266327
0.5
0.578662
]
[
0.833946
0
0.779091
]
[
0.166409
0
0.477948
]
[
0.731679
0.5
0.6671
]
[
0.066752
0.5
0.378381
]
[
0.136504
0.5
0.58491
]
[
0.966326
0
0.278227
]
[
0.333588
0.5
0.020756
]
[
0.17066
0
0.7211
]
[
0.232918
0
0.921244
]
[
0.56669
0
0.633567
]
[
0.133676
0.5
0.82212
]
[
0.467451
0.5
0.531986
]
[
0.033674
0
0.721773
]
[
0.532549
0.5
0.468014
]
[
0.363496
0
0.41509
]
[
0.366324
0
0.17788
]
[
0.43331
0
0.366433
]
[
0.433248
0
0.621619
]
[
0.268321
0.5
0.3329
]
[
0.267082
0.5
0.078756
]
[
0.32934
0.5
0.2789
]
[
0.833591
0
0.522052
]
[
0.666054
0.5
0.220909
]
[
0.166412
0
0.979244
]
[
0.733673
0.5
0.421338
]
[
0.233776
0
0.168115
]
[
0.066412
0.5
0.878909
]
[
0.563601
0
0.127711
]
[
0.633812
0
0.321107
]
[
0.131716
0.5
0.075652
]
[
0.966487
0
0.778333
]
[
0.472514
0.5
0.034228
]
[
0.527486
0.5
0.965772
]
[
0.533513
0.5
0.221667
]
[
0.366188
0
0.678893
]
[
0.368284
0
0.924348
]
[
0.433588
0
0.121091
]
[
0.436399
0
0.872289
]
[
0.266224
0.5
0.831885
]
[
0.766327
0
0.578662
]
[
0.333946
0.5
0.779091
]
[
0.666409
0.5
0.477948
]
[
0.231679
0
0.6671
]
[
0.566752
0
0.378381
]
[
0.636504
0
0.58491
]
[
0.466326
0.5
0.278227
]
]
}
"species" {
"source-value" [
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Nb"
"Ir"
"Ir"
"Ir"
"Ir"
"Ir"
"Ir"
"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"
"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"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
"S"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 38.08085232
"source-unit" "angstrom"
}
"b" {
"source-value" 3.43740435
"source-unit" "angstrom"
}
"c" {
"source-value" 24.72613691
"source-unit" "angstrom"
}
"beta" {
"source-value" 129.89269284
"source-unit" "degree"
}
}