{
"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
0.354706
]
[
0
0
0.142106
]
[
0
0
0.645216
]
[
0.666667
0.333333
0.688039
]
[
0.666667
0.333333
0.47544
]
[
0.666667
0.333333
0.97855
]
[
0.333333
0.666667
0.021373
]
[
0.333333
0.666667
0.808773
]
[
0.333333
0.666667
0.311883
]
[
0
0
0.999007
]
[
0
0
0.498534
]
[
0.666667
0.333333
0.332341
]
[
0.666667
0.333333
0.831867
]
[
0.333333
0.666667
0.665674
]
[
0.333333
0.666667
0.1652
]
[
0
0
0.858443
]
[
0.666667
0.333333
0.191776
]
[
0.333333
0.666667
0.525109
]
[
0.959536
0.625886
0.085324
]
[
0.374114
0.33365
0.085324
]
[
0.66635
0.040464
0.085324
]
[
0.334376
0.960952
0.916115
]
[
0.626576
0.665624
0.916115
]
[
0.039048
0.373424
0.916115
]
[
0.626203
0.95922
0.418658
]
[
0.04078
0.666984
0.418658
]
[
0.333016
0.373797
0.418658
]
[
0.001043
0.294286
0.249448
]
[
0.293242
0.998957
0.249448
]
[
0.705714
0.706758
0.249448
]
[
0.29287
0.292553
0.751991
]
[
0.707447
0.000317
0.751991
]
[
0.999683
0.70713
0.751991
]
[
0.66771
0.627619
0.582782
]
[
0.959909
0.33229
0.582782
]
[
0.372381
0.040091
0.582782
]
[
0.815289
0.005687
0.690492
]
[
0.994313
0.809602
0.690492
]
[
0.190398
0.184711
0.690492
]
[
0.981185
0.815811
0.075683
]
[
0.201278
0.203015
0.81306
]
[
0.153731
0.655111
0.086704
]
[
0.184189
0.165375
0.075683
]
[
0.344889
0.49862
0.086704
]
[
0.995488
0.187022
0.188673
]
[
0.50138
0.846269
0.086704
]
[
0.169818
0.978811
0.926709
]
[
0.191534
0.004512
0.188673
]
[
0.796985
0.998263
0.81306
]
[
0.834625
0.018815
0.075683
]
[
0.504008
0.149118
0.909178
]
[
0.001737
0.798722
0.81306
]
[
0.645109
0.495992
0.909178
]
[
0.808993
0.830182
0.926709
]
[
0.850882
0.354891
0.909178
]
[
0.812978
0.808466
0.188673
]
[
0.021189
0.191007
0.926709
]
[
0.804323
0.823805
0.308721
]
[
0.019483
0.195677
0.308721
]
[
0.176195
0.980517
0.308721
]
[
0.481955
0.33902
0.023826
]
[
0.66098
0.142935
0.023826
]
[
0.857065
0.518045
0.023826
]
[
0.647852
0.149144
0.409016
]
[
0.867944
0.536348
0.146393
]
[
0.820397
0.988444
0.420037
]
[
0.850856
0.498708
0.409016
]
[
0.011556
0.831953
0.420037
]
[
0.662155
0.520355
0.522007
]
[
0.168047
0.179603
0.420037
]
[
0.836484
0.312144
0.260042
]
[
0.8582
0.337845
0.522007
]
[
0.463652
0.331596
0.146393
]
[
0.501292
0.352148
0.409016
]
[
0.170675
0.482451
0.242512
]
[
0.668404
0.132056
0.146393
]
[
0.311776
0.829325
0.242512
]
[
0.47566
0.163516
0.260042
]
[
0.517549
0.688224
0.242512
]
[
0.479645
0.1418
0.522007
]
[
0.687856
0.52434
0.260042
]
[
0.470989
0.157139
0.642054
]
[
0.686149
0.529011
0.642054
]
[
0.842861
0.313851
0.642054
]
[
0.148622
0.672353
0.357159
]
[
0.327647
0.476269
0.357159
]
[
0.523731
0.851378
0.357159
]
[
0.314519
0.482477
0.742349
]
[
0.534611
0.869681
0.479727
]
[
0.487064
0.321777
0.75337
]
[
0.517523
0.832041
0.742349
]
[
0.678223
0.165287
0.75337
]
[
0.328822
0.853689
0.85534
]
[
0.834713
0.512936
0.75337
]
[
0.503151
0.645477
0.593375
]
[
0.524867
0.671178
0.85534
]
[
0.130319
0.66493
0.479727
]
[
0.167959
0.685481
0.742349
]
[
0.837342
0.815784
0.575845
]
[
0.33507
0.465389
0.479727
]
[
0.978443
0.162658
0.575845
]
[
0.142326
0.496849
0.593375
]
[
0.184216
0.021557
0.575845
]
[
0.146311
0.475133
0.85534
]
[
0.354523
0.857674
0.593375
]
[
0.137656
0.490472
0.975388
]
[
0.352816
0.862344
0.975388
]
[
0.509528
0.647184
0.975388
]
]
}
"species" {
"source-value" [
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"V"
"V"
"V"
"V"
"V"
"V"
"Ni"
"Ni"
"Ni"
"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" 8.65683801
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}