{
    "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
    "instance-id" 1
    "space-group" {
        "source-value" "C2/c"
    }
    "basis-atom-coordinates" {
        "source-value" [
            [
                0.07676
                0.159757
                0.389999
            ]
            [
                0.415809
                0.006135
                0.112821
            ]
            [
                0.260953
                0.176973
                0.169422
            ]
            [
                0.584191
                0.006135
                0.387179
            ]
            [
                0.92324
                0.840243
                0.610001
            ]
            [
                0.260953
                0.823027
                0.669422
            ]
            [
                0.094368
                0.336288
                0.158987
            ]
            [
                0.086695
                0.004701
                0.642587
            ]
            [
                0.07676
                0.840243
                0.889999
            ]
            [
                0.917164
                0.831841
                0.111462
            ]
            [
                0.082836
                0.831841
                0.388538
            ]
            [
                0.584191
                0.993865
                0.887179
            ]
            [
                0.094368
                0.663712
                0.658987
            ]
            [
                0.415809
                0.993865
                0.612821
            ]
            [
                0.086695
                0.995299
                0.142587
            ]
            [
                0.905632
                0.663712
                0.841013
            ]
            [
                0.905632
                0.336288
                0.341013
            ]
            [
                0.913305
                0.004701
                0.857413
            ]
            [
                0.739047
                0.176973
                0.330578
            ]
            [
                0.739047
                0.823027
                0.830578
            ]
            [
                0.917164
                0.168159
                0.611462
            ]
            [
                0.913305
                0.995299
                0.357413
            ]
            [
                0.082836
                0.168159
                0.888538
            ]
            [
                0.92324
                0.159757
                0.110001
            ]
            [
                0.57676
                0.659757
                0.389999
            ]
            [
                0.915809
                0.506135
                0.112821
            ]
            [
                0.760953
                0.676973
                0.169422
            ]
            [
                0.084191
                0.506135
                0.387179
            ]
            [
                0.42324
                0.340243
                0.610001
            ]
            [
                0.760953
                0.323027
                0.669422
            ]
            [
                0.594368
                0.836288
                0.158987
            ]
            [
                0.586695
                0.504701
                0.642587
            ]
            [
                0.57676
                0.340243
                0.889999
            ]
            [
                0.417164
                0.331841
                0.111462
            ]
            [
                0.582836
                0.331841
                0.388538
            ]
            [
                0.084191
                0.493865
                0.887179
            ]
            [
                0.594368
                0.163712
                0.658987
            ]
            [
                0.915809
                0.493865
                0.612821
            ]
            [
                0.586695
                0.495299
                0.142587
            ]
            [
                0.405632
                0.163712
                0.841013
            ]
            [
                0.405632
                0.836288
                0.341013
            ]
            [
                0.413305
                0.504701
                0.857413
            ]
            [
                0.239047
                0.676973
                0.330578
            ]
            [
                0.239047
                0.323027
                0.830578
            ]
            [
                0.417164
                0.668159
                0.611462
            ]
            [
                0.413305
                0.495299
                0.357413
            ]
            [
                0.582836
                0.668159
                0.888538
            ]
            [
                0.42324
                0.659757
                0.110001
            ]
            [
                0.76101
                0.043194
                0.611125
            ]
            [
                0.23899
                0.043194
                0.888875
            ]
            [
                0.737347
                0.137787
                0.913233
            ]
            [
                0.060831
                0.334042
                0.602104
            ]
            [
                0.939169
                0.665958
                0.397896
            ]
            [
                0.23899
                0.956806
                0.388875
            ]
            [
                0.939169
                0.334042
                0.897896
            ]
            [
                0.262653
                0.862213
                0.086767
            ]
            [
                0.262653
                0.137787
                0.586767
            ]
            [
                0.737347
                0.862213
                0.413233
            ]
            [
                0.76101
                0.956806
                0.111125
            ]
            [
                0.060831
                0.665958
                0.102104
            ]
            [
                0.26101
                0.543194
                0.611125
            ]
            [
                0.73899
                0.543194
                0.888875
            ]
            [
                0.237347
                0.637787
                0.913233
            ]
            [
                0.560831
                0.834042
                0.602104
            ]
            [
                0.439169
                0.165958
                0.397896
            ]
            [
                0.73899
                0.456806
                0.388875
            ]
            [
                0.439169
                0.834042
                0.897896
            ]
            [
                0.762653
                0.362213
                0.086767
            ]
            [
                0.762653
                0.637787
                0.586767
            ]
            [
                0.237347
                0.362213
                0.413233
            ]
            [
                0.26101
                0.456806
                0.111125
            ]
            [
                0.560831
                0.165958
                0.102104
            ]
            [
                0.143961
                0.321326
                0.653609
            ]
            [
                0.305014
                0.884761
                0.391857
            ]
            [
                0.183512
                0.899319
                0.064846
            ]
            [
                0.279191
                0.952647
                0.993609
            ]
            [
                0.720809
                0.952647
                0.506391
            ]
            [
                0.856039
                0.321326
                0.846391
            ]
            [
                0.694986
                0.115239
                0.608143
            ]
            [
                0.694986
                0.884761
                0.108143
            ]
            [
                0.143961
                0.678674
                0.153609
            ]
            [
                0.720809
                0.047353
                0.006391
            ]
            [
                0.279191
                0.047353
                0.493609
            ]
            [
                0.75
                0.75
                0.5
            ]
            [
                0.305014
                0.115239
                0.891857
            ]
            [
                0.816488
                0.899319
                0.435154
            ]
            [
                0.856039
                0.678674
                0.346391
            ]
            [
                0.183512
                0.100681
                0.564846
            ]
            [
                0.75
                0.25
                0
            ]
            [
                0.816488
                0.100681
                0.935154
            ]
            [
                0.643961
                0.821326
                0.653609
            ]
            [
                0.805014
                0.384761
                0.391857
            ]
            [
                0.683512
                0.399319
                0.064846
            ]
            [
                0.779191
                0.452647
                0.993609
            ]
            [
                0.220809
                0.452647
                0.506391
            ]
            [
                0.356039
                0.821326
                0.846391
            ]
            [
                0.194986
                0.615239
                0.608143
            ]
            [
                0.194986
                0.384761
                0.108143
            ]
            [
                0.643961
                0.178674
                0.153609
            ]
            [
                0.220809
                0.547353
                0.006391
            ]
            [
                0.779191
                0.547353
                0.493609
            ]
            [
                0.25
                0.25
                0.5
            ]
            [
                0.805014
                0.615239
                0.891857
            ]
            [
                0.316488
                0.399319
                0.435154
            ]
            [
                0.356039
                0.178674
                0.346391
            ]
            [
                0.683512
                0.600681
                0.564846
            ]
            [
                0.25
                0.75
                0
            ]
            [
                0.316488
                0.600681
                0.935154
            ]
            [
                0.957403
                0.994696
                0.047317
            ]
            [
                0.957403
                0.005304
                0.547317
            ]
            [
                0.145414
                0.667319
                0.382209
            ]
            [
                0.86777
                0.164858
                0.408517
            ]
            [
                0.214563
                0.865675
                0.474989
            ]
            [
                0.145414
                0.332681
                0.882209
            ]
            [
                0.044205
                0.666197
                0.461924
            ]
            [
                0.042597
                0.994696
                0.452683
            ]
            [
                0.86777
                0.835142
                0.908517
            ]
            [
                0.143364
                0.014752
                0.35693
            ]
            [
                0.866586
                0.325566
                0.138614
            ]
            [
                0.959717
                0.663904
                0.544747
            ]
            [
                0.856636
                0.014752
                0.14307
            ]
            [
                0.048881
                0.165893
                0.199694
            ]
            [
                0.856636
                0.985248
                0.64307
            ]
            [
                0.133414
                0.325566
                0.361386
            ]
            [
                0.048881
                0.834107
                0.699694
            ]
            [
                0.430898
                0.980213
                0.938771
            ]
            [
                0
                0.951168
                0.25
            ]
            [
                0.954496
                0.430503
                0.804292
            ]
            [
                0.13223
                0.164858
                0.091483
            ]
            [
                0.310445
                0.026674
                0.684793
            ]
            [
                0.13223
                0.835142
                0.591483
            ]
            [
                0.218352
                0.278239
                0.293917
            ]
            [
                0.143364
                0.985248
                0.85693
            ]
            [
                0.955795
                0.666197
                0.038076
            ]
            [
                0.785437
                0.865675
                0.025011
            ]
            [
                0.045504
                0.430503
                0.695708
            ]
            [
                0.951119
                0.834107
                0.800306
            ]
            [
                0.825064
                0.139848
                0.712927
            ]
            [
                0.952725
                0.812748
                0.450472
            ]
            [
                0.866586
                0.674434
                0.638614
            ]
            [
                0.952725
                0.187252
                0.950472
            ]
            [
                0.042597
                0.005304
                0.952683
            ]
            [
                0
                0.048832
                0.75
            ]
            [
                0.047275
                0.187252
                0.549528
            ]
            [
                0.133414
                0.674434
                0.861386
            ]
            [
                0.955795
                0.333803
                0.538076
            ]
            [
                0.310445
                0.973326
                0.184793
            ]
            [
                0.043727
                0.24462
                0.698664
            ]
            [
                0.044205
                0.333803
                0.961924
            ]
            [
                0.956273
                0.24462
                0.801336
            ]
            [
                0.224913
                0.955484
                0.776283
            ]
            [
                0.174936
                0.860152
                0.287073
            ]
            [
                0.775087
                0.955484
                0.723717
            ]
            [
                0.040283
                0.336096
                0.455253
            ]
            [
                0.956273
                0.75538
                0.301336
            ]
            [
                0.569102
                0.980213
                0.561229
            ]
            [
                0.224913
                0.044516
                0.276283
            ]
            [
                0.854586
                0.332681
                0.617791
            ]
            [
                0.045504
                0.569497
                0.195708
            ]
            [
                0
                0.611001
                0.75
            ]
            [
                0.040283
                0.663904
                0.955253
            ]
            [
                0.047275
                0.812748
                0.049528
            ]
            [
                0.689555
                0.026674
                0.815207
            ]
            [
                0.043727
                0.75538
                0.198664
            ]
            [
                0.954496
                0.569497
                0.304292
            ]
            [
                0.689555
                0.973326
                0.315207
            ]
            [
                0.785437
                0.134325
                0.525011
            ]
            [
                0.214563
                0.134325
                0.974989
            ]
            [
                0.781648
                0.721761
                0.706083
            ]
            [
                0.569102
                0.019787
                0.061229
            ]
            [
                0.174936
                0.139848
                0.787073
            ]
            [
                0.825064
                0.860152
                0.212927
            ]
            [
                0.430898
                0.019787
                0.438771
            ]
            [
                0.951119
                0.165893
                0.300306
            ]
            [
                0
                0.388999
                0.25
            ]
            [
                0.218352
                0.721761
                0.793917
            ]
            [
                0.959717
                0.336096
                0.044747
            ]
            [
                0.854586
                0.667319
                0.117791
            ]
            [
                0.781648
                0.278239
                0.206083
            ]
            [
                0.775087
                0.044516
                0.223717
            ]
            [
                0.457403
                0.494696
                0.047317
            ]
            [
                0.457403
                0.505304
                0.547317
            ]
            [
                0.645414
                0.167319
                0.382209
            ]
            [
                0.36777
                0.664858
                0.408517
            ]
            [
                0.714563
                0.365675
                0.474989
            ]
            [
                0.645414
                0.832681
                0.882209
            ]
            [
                0.544205
                0.166197
                0.461924
            ]
            [
                0.542597
                0.494696
                0.452683
            ]
            [
                0.36777
                0.335142
                0.908517
            ]
            [
                0.643364
                0.514752
                0.35693
            ]
            [
                0.366586
                0.825566
                0.138614
            ]
            [
                0.459717
                0.163904
                0.544747
            ]
            [
                0.356636
                0.514752
                0.14307
            ]
            [
                0.548881
                0.665893
                0.199694
            ]
            [
                0.356636
                0.485248
                0.64307
            ]
            [
                0.633414
                0.825566
                0.361386
            ]
            [
                0.548881
                0.334107
                0.699694
            ]
            [
                0.930898
                0.480213
                0.938771
            ]
            [
                0.5
                0.451168
                0.25
            ]
            [
                0.454496
                0.930503
                0.804292
            ]
            [
                0.63223
                0.664858
                0.091483
            ]
            [
                0.810445
                0.526674
                0.684793
            ]
            [
                0.63223
                0.335142
                0.591483
            ]
            [
                0.718352
                0.778239
                0.293917
            ]
            [
                0.643364
                0.485248
                0.85693
            ]
            [
                0.455795
                0.166197
                0.038076
            ]
            [
                0.285437
                0.365675
                0.025011
            ]
            [
                0.545504
                0.930503
                0.695708
            ]
            [
                0.451119
                0.334107
                0.800306
            ]
            [
                0.325064
                0.639848
                0.712927
            ]
            [
                0.452725
                0.312748
                0.450472
            ]
            [
                0.366586
                0.174434
                0.638614
            ]
            [
                0.452725
                0.687252
                0.950472
            ]
            [
                0.542597
                0.505304
                0.952683
            ]
            [
                0.5
                0.548832
                0.75
            ]
            [
                0.547275
                0.687252
                0.549528
            ]
            [
                0.633414
                0.174434
                0.861386
            ]
            [
                0.455795
                0.833803
                0.538076
            ]
            [
                0.810445
                0.473326
                0.184793
            ]
            [
                0.543727
                0.74462
                0.698664
            ]
            [
                0.544205
                0.833803
                0.961924
            ]
            [
                0.456273
                0.74462
                0.801336
            ]
            [
                0.724913
                0.455484
                0.776283
            ]
            [
                0.674936
                0.360152
                0.287073
            ]
            [
                0.275087
                0.455484
                0.723717
            ]
            [
                0.540283
                0.836096
                0.455253
            ]
            [
                0.456273
                0.25538
                0.301336
            ]
            [
                0.069102
                0.480213
                0.561229
            ]
            [
                0.724913
                0.544516
                0.276283
            ]
            [
                0.354586
                0.832681
                0.617791
            ]
            [
                0.545504
                0.069497
                0.195708
            ]
            [
                0.5
                0.111001
                0.75
            ]
            [
                0.540283
                0.163904
                0.955253
            ]
            [
                0.547275
                0.312748
                0.049528
            ]
            [
                0.189555
                0.526674
                0.815207
            ]
            [
                0.543727
                0.25538
                0.198664
            ]
            [
                0.454496
                0.069497
                0.304292
            ]
            [
                0.189555
                0.473326
                0.315207
            ]
            [
                0.285437
                0.634325
                0.525011
            ]
            [
                0.714563
                0.634325
                0.974989
            ]
            [
                0.281648
                0.221761
                0.706083
            ]
            [
                0.069102
                0.519787
                0.061229
            ]
            [
                0.674936
                0.639848
                0.787073
            ]
            [
                0.325064
                0.360152
                0.212927
            ]
            [
                0.930898
                0.519787
                0.438771
            ]
            [
                0.451119
                0.665893
                0.300306
            ]
            [
                0.5
                0.888999
                0.25
            ]
            [
                0.718352
                0.221761
                0.793917
            ]
            [
                0.459717
                0.836096
                0.044747
            ]
            [
                0.354586
                0.167319
                0.117791
            ]
            [
                0.281648
                0.778239
                0.206083
            ]
            [
                0.275087
                0.544516
                0.223717
            ]
        ]
    }
    "species" {
        "source-value" [
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "Nb"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "O"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
            "F"
        ]
    }
    "cauchy-stress" {
        "source-value" [
            0
            0
            0
            0
            0
            0
        ]
        "source-unit" "GPa"
    }
    "temperature" {
        "source-value" 0
        "source-unit" "K"
    }
    "a" {
        "source-value" 23.0861022488
        "source-unit" "angstrom"
    }
    "b" {
        "source-value" 13.33047424
        "source-unit" "angstrom"
    }
    "c" {
        "source-value" 15.25237904
        "source-unit" "angstrom"
    }
    "beta" {
        "source-value" 114.204187787
        "source-unit" "degree"
    }
}