{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "R3"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0.145324
]
[
0
0
0.35535
]
[
0
0
0.643127
]
[
0.666667
0.333333
0.478658
]
[
0.666667
0.333333
0.688683
]
[
0.666667
0.333333
0.976461
]
[
0.333333
0.666667
0.811991
]
[
0.333333
0.666667
0.022017
]
[
0.333333
0.666667
0.309794
]
[
0
0
0.006311
]
[
0
0
0.499534
]
[
0.666667
0.333333
0.339644
]
[
0.666667
0.333333
0.832867
]
[
0.333333
0.666667
0.672978
]
[
0.333333
0.666667
0.1662
]
[
0
0
0.857209
]
[
0.666667
0.333333
0.190543
]
[
0.333333
0.666667
0.523876
]
[
0.664315
0.033493
0.0817
]
[
0.966507
0.630822
0.0817
]
[
0.369178
0.335685
0.0817
]
[
0.625462
0.662274
0.915667
]
[
0.036813
0.374538
0.915667
]
[
0.337726
0.963187
0.915667
]
[
0.330982
0.366827
0.415033
]
[
0.633173
0.964155
0.415033
]
[
0.035845
0.669018
0.415033
]
[
0.292128
0.995608
0.249001
]
[
0.703479
0.707872
0.249001
]
[
0.004392
0.296521
0.249001
]
[
0.997648
0.70016
0.748367
]
[
0.29984
0.297488
0.748367
]
[
0.702512
0.002352
0.748367
]
[
0.958795
0.328941
0.582334
]
[
0.370146
0.041205
0.582334
]
[
0.671059
0.629854
0.582334
]
[
0.334867
0.867024
0.97737
]
[
0.532156
0.665133
0.97737
]
[
0.833936
0.016474
0.075704
]
[
0.132976
0.467844
0.97737
]
[
0.001976
0.800868
0.812651
]
[
0.498227
0.847149
0.09182
]
[
0.983526
0.817462
0.075704
]
[
0.152851
0.651078
0.09182
]
[
0.202947
0.009107
0.187934
]
[
0.348922
0.501773
0.09182
]
[
0.821354
0.837157
0.924118
]
[
0.80616
0.797053
0.187934
]
[
0.199132
0.201108
0.812651
]
[
0.182538
0.166064
0.075704
]
[
0.654497
0.500803
0.907576
]
[
0.798892
0.998024
0.812651
]
[
0.846306
0.345503
0.907576
]
[
0.015803
0.178646
0.924118
]
[
0.499197
0.153694
0.907576
]
[
0.990893
0.19384
0.187934
]
[
0.865417
0.523181
0.023175
]
[
0.162843
0.984197
0.924118
]
[
0.476819
0.342236
0.023175
]
[
0.657764
0.134583
0.023175
]
[
0.001534
0.200357
0.310703
]
[
0.198823
0.998466
0.310703
]
[
0.500602
0.349807
0.409037
]
[
0.799643
0.801177
0.310703
]
[
0.668643
0.134202
0.145984
]
[
0.164894
0.180482
0.425153
]
[
0.650193
0.150795
0.409037
]
[
0.819518
0.984412
0.425153
]
[
0.869613
0.34244
0.521268
]
[
0.015588
0.835106
0.425153
]
[
0.488021
0.17049
0.257451
]
[
0.472827
0.130387
0.521268
]
[
0.865798
0.534441
0.145984
]
[
0.849205
0.499398
0.409037
]
[
0.321164
0.834136
0.24091
]
[
0.465559
0.331357
0.145984
]
[
0.512972
0.678836
0.24091
]
[
0.682469
0.511979
0.257451
]
[
0.165864
0.487028
0.24091
]
[
0.65756
0.527173
0.521268
]
[
0.532084
0.856515
0.356508
]
[
0.82951
0.317531
0.257451
]
[
0.143485
0.675569
0.356508
]
[
0.324431
0.467916
0.356508
]
[
0.668201
0.53369
0.644037
]
[
0.86549
0.331799
0.644037
]
[
0.167269
0.68314
0.74237
]
[
0.46631
0.13451
0.644037
]
[
0.335309
0.467535
0.479317
]
[
0.831561
0.513816
0.758486
]
[
0.31686
0.484129
0.74237
]
[
0.486184
0.317745
0.758486
]
[
0.53628
0.675774
0.854601
]
[
0.682255
0.168439
0.758486
]
[
0.154687
0.503823
0.590785
]
[
0.139494
0.46372
0.854601
]
[
0.532465
0.867774
0.479317
]
[
0.515871
0.832731
0.74237
]
[
0.98783
0.167469
0.574243
]
[
0.132226
0.664691
0.479317
]
[
0.179639
0.01217
0.574243
]
[
0.349136
0.845313
0.590785
]
[
0.832531
0.820361
0.574243
]
[
0.324226
0.860506
0.854601
]
[
0.19875
0.189848
0.689841
]
[
0.496177
0.650864
0.590785
]
[
0.810152
0.008902
0.689841
]
[
0.991098
0.80125
0.689841
]
]
}
"species" {
"source-value" [
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Ni"
"Ni"
"Ni"
"Ni"
"Ni"
"Ni"
"Sb"
"Sb"
"Sb"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"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" 8.63467649
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}