{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "P-1"
}
"basis-atom-coordinates" {
"source-value" [
[
0.549783
0.450159
0.150216
]
[
0.149436
0.850406
0.950113
]
[
0.850564
0.149594
0.049887
]
[
0.750024
0.250281
0.750005
]
[
0.550273
0.94973
0.150086
]
[
0.35023
0.649594
0.550002
]
[
0.450217
0.549841
0.849784
]
[
0.150311
0.349627
0.949832
]
[
0.950255
0.049824
0.349742
]
[
0.049745
0.950176
0.650258
]
[
0.849689
0.650373
0.050168
]
[
0.64977
0.350406
0.449998
]
[
0.34979
0.150272
0.550314
]
[
0.449727
0.05027
0.849914
]
[
0.249976
0.749719
0.249995
]
[
0.050172
0.449838
0.650324
]
[
0.949828
0.550162
0.349676
]
[
0.65021
0.849728
0.449686
]
[
0.750016
0.749976
0.750021
]
[
0.249984
0.250024
0.249979
]
[
0.80084
0.950544
0.900792
]
[
0.499935
0.250109
0.998865
]
[
0.19916
0.049456
0.099208
]
[
0.101556
0.649436
0.799739
]
[
0.80029
0.448671
0.90023
]
[
0.69924
0.051097
0.599735
]
[
0.398869
0.850896
0.699921
]
[
0.500065
0.749891
0.001135
]
[
0.19971
0.551329
0.09977
]
[
0.300959
0.450784
0.400402
]
[
0.100437
0.150341
0.799671
]
[
0.999517
0.249775
0.500846
]
[
0.899563
0.849659
0.200329
]
[
0.600608
0.650386
0.299861
]
[
0.699041
0.549216
0.599598
]
[
0.399392
0.349614
0.700139
]
[
0.30076
0.948903
0.400265
]
[
0.000483
0.750225
0.499154
]
[
0.898444
0.350564
0.200261
]
[
0.601131
0.149104
0.300079
]
[
0.348191
0.397359
0.053498
]
[
0.946476
0.79912
0.848269
]
[
0.347614
0.65244
0.041536
]
[
0.542013
0.694565
0.15237
]
[
0.858282
0.905217
0.047017
]
[
0.550469
0.199679
0.650202
]
[
0.053003
0.947492
0.158279
]
[
0.946997
0.052508
0.841721
]
[
0.350094
0.900048
0.049924
]
[
0.141718
0.094783
0.952983
]
[
0.457987
0.305435
0.84763
]
[
0.149524
0.599697
0.45018
]
[
0.652386
0.34756
0.958464
]
[
0.547424
0.452951
0.642046
]
[
0.949801
0.300394
0.849928
]
[
0.053524
0.20088
0.151731
]
[
0.345839
0.154165
0.044742
]
[
0.741832
0.497976
0.75278
]
[
0.535562
0.195544
0.154841
]
[
0.054137
0.706213
0.648661
]
[
0.858617
0.405669
0.047168
]
[
0.848174
0.897413
0.553495
]
[
0.749587
0.000331
0.249729
]
[
0.252723
0.747363
0.758244
]
[
0.147061
0.853056
0.44194
]
[
0.651809
0.602641
0.946502
]
[
0.553417
0.700902
0.651736
]
[
0.05701
0.442989
0.160345
]
[
0.94299
0.557011
0.839655
]
[
0.342161
0.894688
0.552645
]
[
0.141383
0.594331
0.952832
]
[
0.657839
0.105312
0.447355
]
[
0.464438
0.804456
0.845159
]
[
0.852939
0.146944
0.55806
]
[
0.747277
0.252637
0.241756
]
[
0.151826
0.102587
0.446505
]
[
0.250413
0.999669
0.750271
]
[
0.654161
0.845835
0.955258
]
[
0.550146
0.949842
0.643203
]
[
0.050199
0.699606
0.150072
]
[
0.945863
0.293787
0.351339
]
[
0.74165
0.989307
0.752761
]
[
0.258168
0.502024
0.24722
]
[
0.058344
0.205375
0.646869
]
[
0.452576
0.547049
0.357954
]
[
0.850476
0.400303
0.54982
]
[
0.750519
0.499843
0.249986
]
[
0.252662
0.247326
0.758039
]
[
0.149391
0.350587
0.437471
]
[
0.649906
0.099952
0.950076
]
[
0.341949
0.394389
0.552365
]
[
0.658051
0.605611
0.447635
]
[
0.449531
0.800321
0.349798
]
[
0.850609
0.649413
0.562529
]
[
0.747338
0.752674
0.241961
]
[
0.249481
0.500157
0.750014
]
[
0.941656
0.794625
0.353131
]
[
0.25835
0.010693
0.247239
]
[
0.449854
0.050158
0.356797
]
[
0.446583
0.299098
0.348264
]
]
}
"species" {
"source-value" [
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"Sr"
"La"
"La"
"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"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 9.66032031
"source-unit" "angstrom"
}
"b" {
"source-value" 11.16485054
"source-unit" "angstrom"
}
"c" {
"source-value" 12.47456091
"source-unit" "angstrom"
}
"alpha" {
"source-value" 77.03080504
"source-unit" "degree"
}
"beta" {
"source-value" 75.0797596
"source-unit" "degree"
}
"gamma" {
"source-value" 73.35141226
"source-unit" "degree"
}
}