{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "Cc"
}
"basis-atom-coordinates" {
"source-value" [
[
0.045609
0.270255
0.063502
]
[
0.112601
0.204588
0.560391
]
[
0.045609
0.729745
0.563502
]
[
0.166278
0.503808
0.879819
]
[
0.166278
0.496192
0.379819
]
[
0.112601
0.795412
0.060391
]
[
0.158157
0.933407
0.439398
]
[
0.840558
0.93305
0.063177
]
[
0.158157
0.066593
0.939398
]
[
0.840558
0.06695
0.563177
]
[
0.888073
0.20365
0.936538
]
[
0.83253
0.496956
0.62016
]
[
0.83253
0.503044
0.12016
]
[
0.953979
0.273133
0.436977
]
[
0.888073
0.79635
0.436538
]
[
0.953979
0.726867
0.936977
]
[
0.545609
0.770255
0.063502
]
[
0.612601
0.704588
0.560391
]
[
0.545609
0.229745
0.563502
]
[
0.666278
0.003808
0.879819
]
[
0.666278
0.996192
0.379819
]
[
0.612601
0.295412
0.060391
]
[
0.658157
0.433407
0.439398
]
[
0.340558
0.43305
0.063177
]
[
0.658157
0.566593
0.939398
]
[
0.340558
0.56695
0.563177
]
[
0.388073
0.70365
0.936538
]
[
0.33253
0.996956
0.62016
]
[
0.33253
0.003044
0.12016
]
[
0.453979
0.773133
0.436977
]
[
0.388073
0.29635
0.436538
]
[
0.453979
0.226867
0.936977
]
[
0.000451
0.430774
0.249618
]
[
0.000451
0.569226
0.749618
]
[
0.215746
0.215699
0.750125
]
[
0.785081
0.784237
0.250248
]
[
0.215746
0.784301
0.250125
]
[
0.785081
0.215763
0.750248
]
[
0.500451
0.930774
0.249618
]
[
0.500451
0.069226
0.749618
]
[
0.715746
0.715699
0.750125
]
[
0.285081
0.284237
0.250248
]
[
0.715746
0.284301
0.250125
]
[
0.285081
0.715763
0.750248
]
[
0.0458
0.279778
0.843501
]
[
0.117408
0.206692
0.342668
]
[
0.0458
0.720222
0.343501
]
[
0.167617
0.497884
0.622373
]
[
0.167617
0.502116
0.122373
]
[
0.117408
0.793308
0.842668
]
[
0.162169
0.928839
0.657189
]
[
0.838534
0.927233
0.84362
]
[
0.162169
0.071161
0.157189
]
[
0.838534
0.072767
0.34362
]
[
0.882686
0.206688
0.156092
]
[
0.833229
0.502518
0.87762
]
[
0.833229
0.497482
0.37762
]
[
0.955347
0.279937
0.656887
]
[
0.882686
0.793312
0.656092
]
[
0.955347
0.720063
0.156887
]
[
0.5458
0.779778
0.843501
]
[
0.617408
0.706692
0.342668
]
[
0.5458
0.220222
0.343501
]
[
0.667617
0.997884
0.622373
]
[
0.667617
0.002116
0.122373
]
[
0.617408
0.293308
0.842668
]
[
0.662169
0.428839
0.657189
]
[
0.338534
0.427233
0.84362
]
[
0.662169
0.571161
0.157189
]
[
0.338534
0.572767
0.34362
]
[
0.382686
0.706688
0.156092
]
[
0.333229
0.002518
0.87762
]
[
0.333229
0.997482
0.37762
]
[
0.455347
0.779937
0.656887
]
[
0.382686
0.293312
0.656092
]
[
0.455347
0.220063
0.156887
]
[
0.001547
0.220888
0.749803
]
[
0.002466
0.251714
0.567542
]
[
0.04068
0.286529
0.342827
]
[
0.122741
0.125851
0.068178
]
[
0.125285
0.20542
0.843864
]
[
0.060452
0.431537
0.828679
]
[
0.093307
0.426993
0.158123
]
[
0.060452
0.568463
0.328679
]
[
0.002466
0.748286
0.067542
]
[
0.001547
0.779112
0.249803
]
[
0.04068
0.713471
0.842827
]
[
0.167946
0.34727
0.668756
]
[
0.093307
0.573007
0.658123
]
[
0.18557
0.305082
0.324559
]
[
0.167652
0.481235
0.514546
]
[
0.167652
0.518765
0.014546
]
[
0.754853
0.869721
0.828101
]
[
0.167946
0.65273
0.168756
]
[
0.242535
0.429657
0.157971
]
[
0.125285
0.79458
0.343864
]
[
0.110058
0.892694
0.750387
]
[
0.122741
0.874149
0.568178
]
[
0.18557
0.694918
0.824559
]
[
0.127204
0.878193
0.931993
]
[
0.242535
0.570343
0.657971
]
[
0.754853
0.130279
0.328101
]
[
0.164887
0.91487
0.156584
]
[
0.835402
0.918087
0.344146
]
[
0.110058
0.107306
0.250387
]
[
0.127204
0.121807
0.431993
]
[
0.874011
0.878753
0.567
]
[
0.889694
0.888927
0.74994
]
[
0.164887
0.08513
0.656584
]
[
0.835402
0.081913
0.844146
]
[
0.245148
0.874561
0.672944
]
[
0.757919
0.421448
0.331641
]
[
0.811938
0.3029
0.171872
]
[
0.874011
0.121247
0.067
]
[
0.876889
0.127887
0.432809
]
[
0.889694
0.111073
0.24994
]
[
0.877233
0.203972
0.657158
]
[
0.757919
0.578552
0.831641
]
[
0.83368
0.353481
0.842199
]
[
0.245148
0.125439
0.172944
]
[
0.825472
0.511403
0.985477
]
[
0.825472
0.488597
0.485477
]
[
0.811938
0.6971
0.671872
]
[
0.90676
0.421209
0.341286
]
[
0.83368
0.646519
0.342199
]
[
0.958197
0.289142
0.154843
]
[
0.999087
0.247148
0.932521
]
[
0.939731
0.43154
0.673982
]
[
0.90676
0.578791
0.841286
]
[
0.939731
0.56846
0.173982
]
[
0.877233
0.796028
0.157158
]
[
0.876889
0.872113
0.932809
]
[
0.958197
0.710858
0.654843
]
[
0.999087
0.752852
0.432521
]
[
0.501547
0.720888
0.749803
]
[
0.502466
0.751714
0.567542
]
[
0.54068
0.786529
0.342827
]
[
0.622741
0.625851
0.068178
]
[
0.625285
0.70542
0.843864
]
[
0.560452
0.931537
0.828679
]
[
0.593307
0.926993
0.158123
]
[
0.560452
0.068463
0.328679
]
[
0.502466
0.248286
0.067542
]
[
0.501547
0.279112
0.249803
]
[
0.54068
0.213471
0.842827
]
[
0.667946
0.84727
0.668756
]
[
0.593307
0.073007
0.658123
]
[
0.68557
0.805082
0.324559
]
[
0.667652
0.981235
0.514546
]
[
0.667652
0.018765
0.014546
]
[
0.254853
0.369721
0.828101
]
[
0.667946
0.15273
0.168756
]
[
0.742535
0.929657
0.157971
]
[
0.625285
0.29458
0.343864
]
[
0.610058
0.392694
0.750387
]
[
0.622741
0.374149
0.568178
]
[
0.68557
0.194918
0.824559
]
[
0.627204
0.378193
0.931993
]
[
0.742535
0.070343
0.657971
]
[
0.254853
0.630279
0.328101
]
[
0.664887
0.41487
0.156584
]
[
0.335402
0.418087
0.344146
]
[
0.610058
0.607306
0.250387
]
[
0.627204
0.621807
0.431993
]
[
0.374011
0.378753
0.567
]
[
0.389694
0.388927
0.74994
]
[
0.664887
0.58513
0.656584
]
[
0.335402
0.581913
0.844146
]
[
0.745148
0.374561
0.672944
]
[
0.257919
0.921448
0.331641
]
[
0.311938
0.8029
0.171872
]
[
0.374011
0.621247
0.067
]
[
0.376889
0.627887
0.432809
]
[
0.389694
0.611073
0.24994
]
[
0.377233
0.703972
0.657158
]
[
0.257919
0.078552
0.831641
]
[
0.33368
0.853481
0.842199
]
[
0.745148
0.625439
0.172944
]
[
0.325472
0.011403
0.985477
]
[
0.325472
0.988597
0.485477
]
[
0.311938
0.1971
0.671872
]
[
0.40676
0.921209
0.341286
]
[
0.33368
0.146519
0.342199
]
[
0.458197
0.789142
0.154843
]
[
0.499087
0.747148
0.932521
]
[
0.439731
0.93154
0.673982
]
[
0.40676
0.078791
0.841286
]
[
0.439731
0.06846
0.173982
]
[
0.377233
0.296028
0.157158
]
[
0.376889
0.372113
0.932809
]
[
0.458197
0.210858
0.654843
]
[
0.499087
0.252852
0.432521
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"V"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"P"
"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"
"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" 17.15977805
"source-unit" "angstrom"
}
"b" {
"source-value" 9.90413579
"source-unit" "angstrom"
}
"c" {
"source-value" 13.8592817
"source-unit" "angstrom"
}
"beta" {
"source-value" 90.08447185
"source-unit" "degree"
}
}