{
    "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt"
    "instance-id" 1
    "space-group" {
        "source-value" "P2_1/c"
    }
    "basis-atom-coordinates" {
        "source-value" [
            [
                0.309054
                0.814302
                0.432647
            ]
            [
                0.690946
                0.185698
                0.567353
            ]
            [
                0.190946
                0.314302
                0.067353
            ]
            [
                0.809054
                0.685698
                0.932647
            ]
            [
                0.601774
                0.589484
                0.694149
            ]
            [
                0.047593
                0.728678
                0.065269
            ]
            [
                0.818137
                0.263086
                0.252067
            ]
            [
                0.813707
                0.782649
                0.315816
            ]
            [
                0.823032
                0.712977
                0.573961
            ]
            [
                0.026691
                0.759373
                0.561218
            ]
            [
                0.639715
                0.405128
                0.736334
            ]
            [
                0.570732
                0.101247
                0.41497
            ]
            [
                0.398226
                0.410516
                0.305851
            ]
            [
                0.022204
                0.997789
                0.62862
            ]
            [
                0.360285
                0.594872
                0.263666
            ]
            [
                0.318137
                0.236914
                0.752067
            ]
            [
                0.522204
                0.502211
                0.12862
            ]
            [
                0.929268
                0.601247
                0.08503
            ]
            [
                0.80186
                0.102168
                0.732623
            ]
            [
                0.676968
                0.212977
                0.926039
            ]
            [
                0.319098
                0.567446
                0.761166
            ]
            [
                0.180902
                0.067446
                0.738834
            ]
            [
                0.452407
                0.228678
                0.434731
            ]
            [
                0.855511
                0.529416
                0.377697
            ]
            [
                0.681863
                0.763086
                0.247933
            ]
            [
                0.155121
                0.930397
                0.839578
            ]
            [
                0.977796
                0.002211
                0.37138
            ]
            [
                0.933474
                0.56688
                0.538123
            ]
            [
                0.214833
                0.138077
                0.859337
            ]
            [
                0.477796
                0.497789
                0.87138
            ]
            [
                0.313707
                0.717351
                0.815816
            ]
            [
                0.09238
                0.121469
                0.344782
            ]
            [
                0.714833
                0.361923
                0.359337
            ]
            [
                0.680902
                0.432554
                0.238834
            ]
            [
                0.181863
                0.736914
                0.747933
            ]
            [
                0.973309
                0.240627
                0.438782
            ]
            [
                0.566526
                0.06688
                0.961877
            ]
            [
                0.144489
                0.470584
                0.622303
            ]
            [
                0.101774
                0.910516
                0.194149
            ]
            [
                0.69814
                0.602168
                0.767377
            ]
            [
                0.433474
                0.93312
                0.038123
            ]
            [
                0.785167
                0.861923
                0.140663
            ]
            [
                0.952407
                0.271322
                0.934731
            ]
            [
                0.429268
                0.898753
                0.58503
            ]
            [
                0.19814
                0.897832
                0.267377
            ]
            [
                0.860285
                0.905128
                0.763666
            ]
            [
                0.59238
                0.378531
                0.844782
            ]
            [
                0.344879
                0.430397
                0.660422
            ]
            [
                0.176968
                0.287023
                0.426039
            ]
            [
                0.323032
                0.787023
                0.073961
            ]
            [
                0.285167
                0.638077
                0.640663
            ]
            [
                0.547593
                0.771322
                0.565269
            ]
            [
                0.473309
                0.259373
                0.938782
            ]
            [
                0.070732
                0.398753
                0.91497
            ]
            [
                0.186293
                0.217351
                0.684184
            ]
            [
                0.066526
                0.43312
                0.461877
            ]
            [
                0.644489
                0.029416
                0.122303
            ]
            [
                0.40762
                0.621469
                0.155218
            ]
            [
                0.139715
                0.094872
                0.236334
            ]
            [
                0.30186
                0.397832
                0.232623
            ]
            [
                0.355511
                0.970584
                0.877697
            ]
            [
                0.655121
                0.569603
                0.339578
            ]
            [
                0.898226
                0.089484
                0.805851
            ]
            [
                0.526691
                0.740627
                0.061218
            ]
            [
                0.844879
                0.069603
                0.160422
            ]
            [
                0.686293
                0.282649
                0.184184
            ]
            [
                0.819098
                0.932554
                0.261166
            ]
            [
                0.90762
                0.878531
                0.655218
            ]
            [
                0.81679
                0.028353
                0.771653
            ]
            [
                0.727611
                0.491615
                0.371266
            ]
            [
                0.758912
                0.347604
                0.219593
            ]
            [
                0.912651
                0.696953
                0.545037
            ]
            [
                0.772389
                0.991615
                0.128734
            ]
            [
                0.241088
                0.652396
                0.780407
            ]
            [
                0.258912
                0.152396
                0.719593
            ]
            [
                0.18321
                0.971647
                0.228347
            ]
            [
                0.31679
                0.471647
                0.271653
            ]
            [
                0.227611
                0.008385
                0.871266
            ]
            [
                0.272389
                0.508385
                0.628734
            ]
            [
                0.087349
                0.303047
                0.454963
            ]
            [
                0.68321
                0.528353
                0.728347
            ]
            [
                0.741088
                0.847604
                0.280407
            ]
            [
                0.587349
                0.196953
                0.954963
            ]
            [
                0.412651
                0.803047
                0.045037
            ]
            [
                0.337839
                0.711462
                0.978488
            ]
            [
                0.147743
                0.983546
                0.936155
            ]
            [
                0.625368
                0.009369
                0.795639
            ]
            [
                0.411996
                0.035878
                0.692722
            ]
            [
                0.125368
                0.490631
                0.295639
            ]
            [
                0.162161
                0.211462
                0.521512
            ]
            [
                0.874632
                0.509369
                0.704361
            ]
            [
                0.088004
                0.535878
                0.807278
            ]
            [
                0.374632
                0.990631
                0.204361
            ]
            [
                0.911996
                0.464122
                0.192722
            ]
            [
                0.352257
                0.483546
                0.563845
            ]
            [
                0.647743
                0.516454
                0.436155
            ]
            [
                0.662161
                0.288538
                0.021512
            ]
            [
                0.588004
                0.964122
                0.307278
            ]
            [
                0.837839
                0.788538
                0.478488
            ]
            [
                0.852257
                0.016454
                0.063845
            ]
            [
                0.664723
                0.704206
                0.455393
            ]
            [
                0.835277
                0.204206
                0.044607
            ]
            [
                0.501629
                0.92956
                0.744561
            ]
            [
                0.164723
                0.795794
                0.955393
            ]
            [
                0.998371
                0.42956
                0.755439
            ]
            [
                0.335277
                0.295794
                0.544607
            ]
            [
                0.498371
                0.07044
                0.255439
            ]
            [
                0.001629
                0.57044
                0.244561
            ]
            [
                0.911632
                0.986827
                0.637273
            ]
            [
                0.958543
                0.759511
                0.440272
            ]
            [
                0.356294
                0.109757
                0.157815
            ]
            [
                0.825121
                0.579387
                0.15124
            ]
            [
                0.041457
                0.240489
                0.559728
            ]
            [
                0.411632
                0.513173
                0.137273
            ]
            [
                0.643706
                0.890243
                0.842185
            ]
            [
                0.423257
                0.825477
                0.189019
            ]
            [
                0.989087
                0.384692
                0.940914
            ]
            [
                0.576743
                0.174523
                0.810981
            ]
            [
                0.010913
                0.615308
                0.059086
            ]
            [
                0.541457
                0.259511
                0.059728
            ]
            [
                0.510913
                0.884692
                0.559086
            ]
            [
                0.088368
                0.013173
                0.362727
            ]
            [
                0.73657
                0.402546
                0.477411
            ]
            [
                0.471611
                0.487195
                0.42327
            ]
            [
                0.923257
                0.674523
                0.689019
            ]
            [
                0.674879
                0.079387
                0.34876
            ]
            [
                0.019787
                0.349143
                0.168545
            ]
            [
                0.325121
                0.920613
                0.65124
            ]
            [
                0.980213
                0.650857
                0.831455
            ]
            [
                0.174879
                0.420613
                0.84876
            ]
            [
                0.26343
                0.597454
                0.522589
            ]
            [
                0.528389
                0.512805
                0.57673
            ]
            [
                0.489087
                0.115308
                0.440914
            ]
            [
                0.302581
                0.540366
                0.988813
            ]
            [
                0.076743
                0.325477
                0.310981
            ]
            [
                0.458543
                0.740489
                0.940272
            ]
            [
                0.76343
                0.902546
                0.022589
            ]
            [
                0.856294
                0.390243
                0.657815
            ]
            [
                0.23657
                0.097454
                0.977411
            ]
            [
                0.802581
                0.959634
                0.488813
            ]
            [
                0.143706
                0.609757
                0.342185
            ]
            [
                0.028389
                0.987195
                0.07673
            ]
            [
                0.480213
                0.849143
                0.331455
            ]
            [
                0.971611
                0.012805
                0.92327
            ]
            [
                0.197419
                0.040366
                0.511187
            ]
            [
                0.519787
                0.150857
                0.668545
            ]
            [
                0.697419
                0.459634
                0.011187
            ]
            [
                0.588368
                0.486827
                0.862727
            ]
        ]
    }
    "species" {
        "source-value" [
            "Ba"
            "Ba"
            "Ba"
            "Ba"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "H"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "C"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "S"
            "N"
            "N"
            "N"
            "N"
            "N"
            "N"
            "N"
            "N"
            "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" 8.31348158334
        "source-unit" "angstrom"
    }
    "b" {
        "source-value" 8.17164139
        "source-unit" "angstrom"
    }
    "c" {
        "source-value" 23.6753107879
        "source-unit" "angstrom"
    }
    "beta" {
        "source-value" 98.5698569976
        "source-unit" "degree"
    }
}