{
"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
0.999759
]
[
0
0
0.64321
]
[
0
0
0.500861
]
[
0
0
0.857024
]
[
0
0
0.356552
]
[
0.666667
0.333333
0.333093
]
[
0.666667
0.333333
0.976544
]
[
0.666667
0.333333
0.834194
]
[
0.666667
0.333333
0.190357
]
[
0.666667
0.333333
0.689886
]
[
0.333333
0.666667
0.666426
]
[
0.333333
0.666667
0.309877
]
[
0.333333
0.666667
0.167527
]
[
0.333333
0.666667
0.52369
]
[
0.333333
0.666667
0.023219
]
[
0
0
0.14172
]
[
0.666667
0.333333
0.475053
]
[
0.333333
0.666667
0.808386
]
[
0.334469
0.375329
0.916135
]
[
0.04086
0.665531
0.916135
]
[
0.624671
0.95914
0.916135
]
[
0.372473
0.039541
0.083108
]
[
0.960459
0.332932
0.083108
]
[
0.667068
0.627527
0.083108
]
[
0.001136
0.708662
0.249468
]
[
0.707526
0.998864
0.249468
]
[
0.291338
0.292474
0.249468
]
[
0.03914
0.372874
0.416441
]
[
0.627126
0.666265
0.416441
]
[
0.333735
0.96086
0.416441
]
[
0.667802
0.041996
0.582801
]
[
0.374193
0.332198
0.582801
]
[
0.958004
0.625807
0.582801
]
[
0.705806
0.706208
0.749775
]
[
0.293792
0.999599
0.749775
]
[
0.000401
0.294194
0.749775
]
[
0.138354
0.662014
0.977933
]
[
0.52366
0.861646
0.977933
]
[
0.337986
0.47634
0.977933
]
[
0.165375
0.183213
0.924676
]
[
0.998388
0.802867
0.18863
]
[
0.499759
0.348099
0.910017
]
[
0.017838
0.834625
0.924676
]
[
0.84834
0.500241
0.910017
]
[
0.802329
0.806246
0.811182
]
[
0.651901
0.15166
0.910017
]
[
0.181854
0.016614
0.075375
]
[
0.193754
0.996084
0.811182
]
[
0.80448
0.001612
0.18863
]
[
0.816787
0.982162
0.924676
]
[
0.348557
0.846765
0.09019
]
[
0.197133
0.19552
0.18863
]
[
0.153235
0.501791
0.09019
]
[
0.983386
0.165239
0.075375
]
[
0.498209
0.651443
0.09019
]
[
0.003916
0.197671
0.811182
]
[
0.834761
0.818146
0.075375
]
[
0.659241
0.525138
0.023043
]
[
0.474862
0.134103
0.023043
]
[
0.865897
0.340759
0.023043
]
[
0.805021
0.995347
0.311266
]
[
0.190326
0.194979
0.311266
]
[
0.004653
0.809674
0.311266
]
[
0.832042
0.516546
0.25801
]
[
0.665054
0.136201
0.521963
]
[
0.166426
0.681432
0.243351
]
[
0.684505
0.167958
0.25801
]
[
0.515006
0.833574
0.243351
]
[
0.468996
0.139579
0.144515
]
[
0.318568
0.484994
0.243351
]
[
0.84852
0.349948
0.408708
]
[
0.860421
0.329417
0.144515
]
[
0.471146
0.334946
0.521963
]
[
0.483454
0.315495
0.25801
]
[
0.015223
0.180099
0.423523
]
[
0.863799
0.528854
0.521963
]
[
0.819901
0.835125
0.423523
]
[
0.650052
0.498573
0.408708
]
[
0.164875
0.984777
0.423523
]
[
0.670583
0.531004
0.144515
]
[
0.501427
0.15148
0.408708
]
[
0.325908
0.858471
0.356376
]
[
0.141529
0.467436
0.356376
]
[
0.532564
0.674092
0.356376
]
[
0.471688
0.328681
0.644599
]
[
0.856993
0.528312
0.644599
]
[
0.671319
0.143007
0.644599
]
[
0.498708
0.84988
0.591343
]
[
0.331721
0.469534
0.855296
]
[
0.833093
0.014766
0.576684
]
[
0.351171
0.501292
0.591343
]
[
0.181673
0.166907
0.576684
]
[
0.135662
0.472912
0.477848
]
[
0.985234
0.818327
0.576684
]
[
0.515187
0.683281
0.742041
]
[
0.527088
0.66275
0.477848
]
[
0.137813
0.668279
0.855296
]
[
0.15012
0.648829
0.591343
]
[
0.68189
0.513432
0.756857
]
[
0.530466
0.862187
0.855296
]
[
0.486568
0.168458
0.756857
]
[
0.316719
0.831906
0.742041
]
[
0.831542
0.31811
0.756857
]
[
0.33725
0.864338
0.477848
]
[
0.168094
0.484813
0.742041
]
[
0.992574
0.191805
0.689709
]
[
0.808195
0.80077
0.689709
]
[
0.19923
0.007426
0.689709
]
]
}
"species" {
"source-value" [
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"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" 8.60642813
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}