{
"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" [
[
0.224221
0.941959
0.052428
]
[
0.717738
0.775779
0.052428
]
[
0.944566
0.702106
0.901075
]
[
0.058041
0.282262
0.052428
]
[
0.297894
0.24246
0.901075
]
[
0
0
0.479644
]
[
0.75754
0.055434
0.901075
]
[
0.890888
0.275292
0.385762
]
[
0.384405
0.109112
0.385762
]
[
0.611233
0.035439
0.234409
]
[
0.724708
0.615595
0.385762
]
[
0.964561
0.575793
0.234409
]
[
0.666667
0.333333
0.812977
]
[
0.424207
0.388767
0.234409
]
[
0.557554
0.608626
0.719095
]
[
0.051071
0.442446
0.719095
]
[
0.277899
0.368773
0.567742
]
[
0.391374
0.948929
0.719095
]
[
0.631227
0.909127
0.567742
]
[
0.333333
0.666667
0.146311
]
[
0.090873
0.722101
0.567742
]
[
0
0
0.350543
]
[
0
0
0.147355
]
[
0
0
0.64475
]
[
0.666667
0.333333
0.683876
]
[
0.666667
0.333333
0.480689
]
[
0.666667
0.333333
0.978083
]
[
0.333333
0.666667
0.01721
]
[
0.333333
0.666667
0.814022
]
[
0.333333
0.666667
0.311416
]
[
0
0
0.847877
]
[
0.666667
0.333333
0.18121
]
[
0.333333
0.666667
0.514543
]
[
0.663169
0.038104
0.083717
]
[
0.038373
0.374213
0.915485
]
[
0.374935
0.336831
0.083717
]
[
0.625787
0.66416
0.915485
]
[
0.961896
0.625065
0.083717
]
[
0.33584
0.961627
0.915485
]
[
0.329836
0.371438
0.41705
]
[
0.70504
0.707546
0.248818
]
[
0.041601
0.670164
0.41705
]
[
0.292454
0.997493
0.248818
]
[
0.628562
0.958399
0.41705
]
[
0.002507
0.29496
0.248818
]
[
0.996503
0.704771
0.750384
]
[
0.371706
0.04088
0.582151
]
[
0.708268
0.003497
0.750384
]
[
0.95912
0.330827
0.582151
]
[
0.295229
0.291732
0.750384
]
[
0.669173
0.628294
0.582151
]
[
0.994326
0.804582
0.692252
]
[
0.845422
0.046696
0.083297
]
[
0.52196
0.838963
0.080883
]
[
0.195418
0.189744
0.692252
]
[
0.787544
0.839213
0.194906
]
[
0.053418
0.208579
0.910525
]
[
0.810256
0.005674
0.692252
]
[
0.962381
0.77583
0.81036
]
[
0.839071
0.313634
0.916173
]
[
0.201274
0.154578
0.083297
]
[
0.813448
0.037619
0.81036
]
[
0.317003
0.47804
0.080883
]
[
0.686366
0.525437
0.916173
]
[
0.160787
0.94833
0.194906
]
[
0.791421
0.844838
0.910525
]
[
0.161037
0.682997
0.080883
]
[
0.05167
0.212456
0.194906
]
[
0.539592
0.668394
0.978298
]
[
0.953304
0.798726
0.083297
]
[
0.22417
0.186552
0.81036
]
[
0.128802
0.460408
0.978298
]
[
0.474563
0.160929
0.916173
]
[
0.155162
0.946582
0.910525
]
[
0.331606
0.871198
0.978298
]
[
0.660993
0.137916
0.025585
]
[
0.512088
0.38003
0.416631
]
[
0.188627
0.172297
0.414216
]
[
0.862084
0.523077
0.025585
]
[
0.45421
0.172547
0.528239
]
[
0.720084
0.541913
0.243859
]
[
0.476923
0.339007
0.025585
]
[
0.629048
0.109163
0.143693
]
[
0.505737
0.646967
0.249507
]
[
0.867941
0.487912
0.416631
]
[
0.480115
0.370952
0.143693
]
[
0.98367
0.811373
0.414216
]
[
0.353033
0.85877
0.249507
]
[
0.827453
0.281664
0.528239
]
[
0.458087
0.178171
0.243859
]
[
0.827703
0.01633
0.414216
]
[
0.718336
0.54579
0.528239
]
[
0.206258
0.001727
0.311631
]
[
0.61997
0.132059
0.416631
]
[
0.890837
0.519885
0.143693
]
[
0.795469
0.793742
0.311631
]
[
0.14123
0.494263
0.249507
]
[
0.821829
0.279916
0.243859
]
[
0.998273
0.204531
0.311631
]
[
0.327659
0.471249
0.358918
]
[
0.178755
0.713363
0.749964
]
[
0.855293
0.50563
0.74755
]
[
0.528751
0.85641
0.358918
]
[
0.120877
0.50588
0.861573
]
[
0.386751
0.875246
0.577192
]
[
0.14359
0.672341
0.358918
]
[
0.295715
0.442497
0.477026
]
[
0.172404
0.9803
0.58284
]
[
0.534608
0.821245
0.749964
]
[
0.146782
0.704285
0.477026
]
[
0.650337
0.144707
0.74755
]
[
0.0197
0.192103
0.58284
]
[
0.49412
0.614997
0.861573
]
[
0.124754
0.511505
0.577192
]
[
0.49437
0.349663
0.74755
]
[
0.385003
0.879123
0.861573
]
[
0.872925
0.335061
0.644964
]
[
0.286637
0.465392
0.749964
]
[
0.557503
0.853218
0.477026
]
[
0.462136
0.127075
0.644964
]
[
0.807897
0.827596
0.58284
]
[
0.488495
0.613249
0.577192
]
[
0.664939
0.537864
0.644964
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Fe"
"Co"
"Co"
"Co"
"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" 8.84354865
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}