{
"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
0.142235
]
[
0.666667
0.333333
0.475568
]
[
0.333333
0.666667
0.808902
]
[
0
0
0.998154
]
[
0
0
0.646407
]
[
0
0
0.500505
]
[
0
0
0.853707
]
[
0
0
0.353981
]
[
0.666667
0.333333
0.331487
]
[
0.666667
0.333333
0.97974
]
[
0.666667
0.333333
0.833838
]
[
0.666667
0.333333
0.18704
]
[
0.666667
0.333333
0.687314
]
[
0.333333
0.666667
0.664821
]
[
0.333333
0.666667
0.313073
]
[
0.333333
0.666667
0.167171
]
[
0.333333
0.666667
0.520374
]
[
0.333333
0.666667
0.020648
]
[
0.334441
0.371976
0.916249
]
[
0.037535
0.665559
0.916249
]
[
0.628024
0.962465
0.916249
]
[
0.36863
0.035632
0.08396
]
[
0.964368
0.332997
0.08396
]
[
0.667003
0.63137
0.08396
]
[
0.001108
0.705309
0.249582
]
[
0.704201
0.998892
0.249582
]
[
0.294691
0.295799
0.249582
]
[
0.035296
0.368966
0.417293
]
[
0.631034
0.666331
0.417293
]
[
0.333669
0.964704
0.417293
]
[
0.667774
0.038642
0.582916
]
[
0.370868
0.332226
0.582916
]
[
0.961358
0.629132
0.582916
]
[
0.701963
0.702299
0.750627
]
[
0.297701
0.999664
0.750627
]
[
0.000336
0.298037
0.750627
]
[
0.128394
0.653987
0.978612
]
[
0.525594
0.871606
0.978612
]
[
0.346013
0.474406
0.978612
]
[
0.166637
0.179496
0.927589
]
[
0.991353
0.797636
0.188101
]
[
0.500137
0.344404
0.905453
]
[
0.012859
0.833363
0.927589
]
[
0.844267
0.499863
0.905453
]
[
0.794577
0.806736
0.812203
]
[
0.655596
0.155733
0.905453
]
[
0.176371
0.010165
0.072555
]
[
0.193264
0.987841
0.812203
]
[
0.806283
0.008647
0.188101
]
[
0.820504
0.987141
0.927589
]
[
0.343071
0.843889
0.095018
]
[
0.202364
0.193717
0.188101
]
[
0.156111
0.499181
0.095018
]
[
0.989835
0.166206
0.072555
]
[
0.500819
0.656929
0.095018
]
[
0.012159
0.205423
0.812203
]
[
0.833794
0.823629
0.072555
]
[
0.658312
0.529138
0.02193
]
[
0.470862
0.129174
0.02193
]
[
0.870826
0.341688
0.02193
]
[
0.79506
0.987321
0.311945
]
[
0.19226
0.20494
0.311945
]
[
0.012679
0.80774
0.311945
]
[
0.833303
0.512829
0.260923
]
[
0.65802
0.130969
0.521434
]
[
0.166804
0.677737
0.238786
]
[
0.679526
0.166697
0.260923
]
[
0.510933
0.833196
0.238786
]
[
0.461243
0.140069
0.145537
]
[
0.322263
0.489067
0.238786
]
[
0.843038
0.343499
0.405888
]
[
0.859931
0.321174
0.145537
]
[
0.47295
0.34198
0.521434
]
[
0.487171
0.320474
0.260923
]
[
0.009737
0.177222
0.428352
]
[
0.869031
0.52705
0.521434
]
[
0.822778
0.832515
0.428352
]
[
0.656501
0.499539
0.405888
]
[
0.167485
0.990263
0.428352
]
[
0.678826
0.538757
0.145537
]
[
0.500461
0.156962
0.405888
]
[
0.324978
0.862471
0.355264
]
[
0.137529
0.462507
0.355264
]
[
0.537493
0.675022
0.355264
]
[
0.461727
0.320654
0.645279
]
[
0.858927
0.538273
0.645279
]
[
0.679346
0.141073
0.645279
]
[
0.49997
0.846162
0.594256
]
[
0.324687
0.464303
0.854767
]
[
0.833471
0.011071
0.572119
]
[
0.346192
0.50003
0.594256
]
[
0.1776
0.166529
0.572119
]
[
0.12791
0.473403
0.47887
]
[
0.988929
0.8224
0.572119
]
[
0.509705
0.676832
0.739221
]
[
0.526597
0.654507
0.47887
]
[
0.139616
0.675313
0.854767
]
[
0.153838
0.653808
0.594256
]
[
0.676404
0.510556
0.761685
]
[
0.535697
0.860384
0.854767
]
[
0.489444
0.165848
0.761685
]
[
0.323168
0.832873
0.739221
]
[
0.834152
0.323596
0.761685
]
[
0.345493
0.87209
0.47887
]
[
0.167127
0.490295
0.739221
]
[
0.991645
0.195805
0.688597
]
[
0.804195
0.79584
0.688597
]
[
0.20416
0.008355
0.688597
]
]
}
"species" {
"source-value" [
"Cr"
"Cr"
"Cr"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"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" 8.63395208
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}