{
"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
0.997188
]
[
0
0
0.500406
]
[
0
0
0.858428
]
[
0
0
0.64119
]
[
0
0
0.360038
]
[
0.666667
0.333333
0.330521
]
[
0.666667
0.333333
0.833739
]
[
0.666667
0.333333
0.191761
]
[
0.666667
0.333333
0.974523
]
[
0.666667
0.333333
0.693371
]
[
0.333333
0.666667
0.663855
]
[
0.333333
0.666667
0.167072
]
[
0.333333
0.666667
0.525094
]
[
0.333333
0.666667
0.307856
]
[
0.333333
0.666667
0.026704
]
[
0
0
0.141772
]
[
0.666667
0.333333
0.475105
]
[
0.333333
0.666667
0.808439
]
[
0.334532
0.376769
0.916261
]
[
0.042237
0.665468
0.916261
]
[
0.371627
0.041786
0.0837
]
[
0.958214
0.329841
0.0837
]
[
0.670159
0.628373
0.0837
]
[
0.623231
0.957763
0.916261
]
[
0.001199
0.710102
0.249594
]
[
0.708904
0.998801
0.249594
]
[
0.038293
0.375119
0.417033
]
[
0.624881
0.663174
0.417033
]
[
0.336826
0.961707
0.417033
]
[
0.289898
0.291096
0.249594
]
[
0.667865
0.043435
0.582927
]
[
0.37557
0.332135
0.582927
]
[
0.70496
0.708453
0.750366
]
[
0.291547
0.996508
0.750366
]
[
0.003492
0.29504
0.750366
]
[
0.956565
0.62443
0.582927
]
[
0.661168
0.52436
0.022225
]
[
0.47564
0.136808
0.022225
]
[
0.168477
0.186056
0.925049
]
[
0.863192
0.338832
0.022225
]
[
0.997706
0.80257
0.187576
]
[
0.498785
0.348981
0.908343
]
[
0.017579
0.831523
0.925049
]
[
0.850196
0.501215
0.908343
]
[
0.801694
0.811255
0.811741
]
[
0.651019
0.149804
0.908343
]
[
0.182503
0.017245
0.073819
]
[
0.188745
0.990439
0.811741
]
[
0.804864
0.002294
0.187576
]
[
0.813944
0.982421
0.925049
]
[
0.349118
0.852766
0.093067
]
[
0.19743
0.195136
0.187576
]
[
0.147234
0.496352
0.093067
]
[
0.982755
0.165258
0.073819
]
[
0.503648
0.650882
0.093067
]
[
0.009561
0.198306
0.811741
]
[
0.135582
0.658656
0.978547
]
[
0.834742
0.817497
0.073819
]
[
0.523074
0.864418
0.978547
]
[
0.341344
0.476926
0.978547
]
[
0.327835
0.857693
0.355559
]
[
0.142307
0.470141
0.355559
]
[
0.835143
0.519389
0.258382
]
[
0.529859
0.672165
0.355559
]
[
0.664373
0.135903
0.520909
]
[
0.165452
0.682314
0.241677
]
[
0.684246
0.164857
0.258382
]
[
0.516862
0.834548
0.241677
]
[
0.46836
0.144588
0.145074
]
[
0.317686
0.483138
0.241677
]
[
0.84917
0.350578
0.407152
]
[
0.855412
0.323772
0.145074
]
[
0.471531
0.335627
0.520909
]
[
0.480611
0.315754
0.258382
]
[
0.015784
0.1861
0.4264
]
[
0.864097
0.528469
0.520909
]
[
0.8139
0.829685
0.4264
]
[
0.649422
0.498592
0.407152
]
[
0.170315
0.984216
0.4264
]
[
0.676228
0.53164
0.145074
]
[
0.802248
0.991989
0.31188
]
[
0.501408
0.15083
0.407152
]
[
0.189741
0.197752
0.31188
]
[
0.008011
0.810259
0.31188
]
[
0.994501
0.191027
0.688892
]
[
0.808973
0.803475
0.688892
]
[
0.50181
0.852722
0.591715
]
[
0.196525
0.005499
0.688892
]
[
0.331039
0.469237
0.854243
]
[
0.832118
0.015647
0.57501
]
[
0.350913
0.49819
0.591715
]
[
0.183529
0.167882
0.57501
]
[
0.135027
0.477921
0.478407
]
[
0.984353
0.816471
0.57501
]
[
0.515836
0.683912
0.740486
]
[
0.522079
0.657106
0.478407
]
[
0.138198
0.668961
0.854243
]
[
0.147278
0.649087
0.591715
]
[
0.682451
0.519433
0.759733
]
[
0.530763
0.861802
0.854243
]
[
0.480567
0.163018
0.759733
]
[
0.316088
0.831925
0.740486
]
[
0.836982
0.317549
0.759733
]
[
0.342894
0.864973
0.478407
]
[
0.468915
0.325322
0.645214
]
[
0.168075
0.484164
0.740486
]
[
0.856407
0.531085
0.645214
]
[
0.674678
0.143593
0.645214
]
]
}
"species" {
"source-value" [
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Cr"
"Cr"
"Cr"
"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" 8.71680372
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}