{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P3m1"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0.985779
]
[
0.666667
0.333333
0.875169
]
[
0
0
0.652874
]
[
0.666667
0.333333
0.541636
]
[
0.666667
0.333333
0.791488
]
[
0.333333
0.666667
0.430541
]
[
0.333333
0.666667
0.681019
]
[
0
0
0.319432
]
[
0
0
0.569457
]
[
0.666667
0.333333
0.208243
]
[
0.666667
0.333333
0.458352
]
[
0.333333
0.666667
0.347253
]
[
0
0
0.235967
]
[
0.666667
0.333333
0.124752
]
[
0.333333
0.666667
0.014241
]
[
0.49892
0.50108
0.943933
]
[
0.666667
0.333333
0.000043
]
[
0.00216
0.50108
0.943933
]
[
0.166656
0.833344
0.833324
]
[
0.49892
0.99784
0.943933
]
[
0.333333
0.666667
0.889494
]
[
0.666689
0.833344
0.833324
]
[
0.834659
0.165341
0.722815
]
[
0.166656
0.333311
0.833324
]
[
0
0
0.777168
]
[
0.330683
0.165341
0.722815
]
[
0.834659
0.669317
0.722815
]
[
0.500115
0.499885
0.611161
]
[
0.666667
0.333333
0.667254
]
[
0.999771
0.499885
0.611161
]
[
0.500115
0.000229
0.611161
]
[
0.166605
0.833395
0.499978
]
[
0.333333
0.666667
0.5555
]
[
0.66679
0.833395
0.499978
]
[
0.166605
0.33321
0.499978
]
[
0
0
0.444423
]
[
0.333276
0.166638
0.388901
]
[
0.833362
0.666724
0.388901
]
[
0.499992
0.500008
0.27777
]
[
0.666667
0.333333
0.333374
]
[
0.000015
0.500008
0.27777
]
[
0.833362
0.166638
0.388901
]
[
0.499992
0.999985
0.27777
]
[
0.167304
0.832696
0.166221
]
[
0.333333
0.666667
0.222037
]
[
0.665393
0.832696
0.166221
]
[
0.167304
0.334607
0.166221
]
[
0
0
0.110288
]
[
0.331071
0.165535
0.05607
]
[
0.834465
0.668929
0.05607
]
[
0.834465
0.165535
0.05607
]
[
0.815436
0.630871
0.970898
]
[
0.666667
0.333333
0.921047
]
[
0.369129
0.184564
0.970898
]
[
0.815436
0.184564
0.970898
]
[
0.483064
0.966128
0.859667
]
[
0.187532
0.812468
0.918589
]
[
0.333333
0.666667
0.811262
]
[
0.624936
0.812468
0.918589
]
[
0.033872
0.516936
0.859667
]
[
0.333333
0.666667
0.968288
]
[
0.187532
0.375064
0.918589
]
[
0.483064
0.516936
0.859667
]
[
0.145805
0.29161
0.74809
]
[
0.850175
0.149825
0.807006
]
[
0.29965
0.149825
0.807006
]
[
0
0
0.698299
]
[
0.70839
0.854195
0.74809
]
[
0
0
0.855382
]
[
0.850175
0.70035
0.807006
]
[
0.145805
0.854195
0.74809
]
[
0.816338
0.632676
0.637417
]
[
0.517557
0.482443
0.695717
]
[
0.666667
0.333333
0.587461
]
[
0.964886
0.482443
0.695717
]
[
0.367324
0.183662
0.637417
]
[
0.666667
0.333333
0.745586
]
[
0.517557
0.035114
0.695717
]
[
0.816338
0.183662
0.637417
]
[
0.483343
0.966686
0.526356
]
[
0.183441
0.816559
0.58474
]
[
0.333333
0.666667
0.476383
]
[
0.633118
0.816559
0.58474
]
[
0.033314
0.516657
0.526356
]
[
0.333333
0.666667
0.63467
]
[
0.183441
0.366882
0.58474
]
[
0.483343
0.516657
0.526356
]
[
0.150122
0.300244
0.415228
]
[
0.849952
0.150048
0.473644
]
[
0
0
0.365271
]
[
0.699756
0.849878
0.415228
]
[
0.300096
0.150048
0.473644
]
[
0
0
0.523617
]
[
0.150122
0.849878
0.415228
]
[
0.849952
0.699904
0.473644
]
[
0.816683
0.633366
0.304137
]
[
0.516682
0.483318
0.362517
]
[
0.966637
0.483318
0.362517
]
[
0.666667
0.333333
0.254213
]
[
0.366634
0.183317
0.304137
]
[
0.666667
0.333333
0.412517
]
[
0.516682
0.033363
0.362517
]
[
0.816683
0.183317
0.304137
]
[
0.48342
0.96684
0.193139
]
[
0.183523
0.816477
0.25144
]
[
0.333333
0.666667
0.144422
]
[
0.632953
0.816477
0.25144
]
[
0.03316
0.51658
0.193139
]
[
0.333333
0.666667
0.301415
]
[
0.183523
0.367047
0.25144
]
[
0.48342
0.51658
0.193139
]
[
0.146021
0.292041
0.081453
]
[
0.85032
0.14968
0.140502
]
[
0.707959
0.853979
0.081453
]
[
0.299361
0.14968
0.140502
]
[
0
0
0.031728
]
[
0
0
0.190174
]
[
0.146021
0.853979
0.081453
]
[
0.85032
0.700639
0.140502
]
[
0.517857
0.482143
0.029109
]
[
0.964287
0.482143
0.029109
]
[
0.666667
0.333333
0.079025
]
[
0.517857
0.035713
0.029109
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"Ti"
"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" 5.99298965
"source-unit" "angstrom"
}
"c" {
"source-value" 43.95285406
"source-unit" "angstrom"
}
}