{
    "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" [
            [
                0.306737
                0.537541
                0.699344
            ]
            [
                0.306737
                0.962459
                0.199344
            ]
            [
                0.693263
                0.462459
                0.300656
            ]
            [
                0.693263
                0.037541
                0.800656
            ]
            [
                0.293521
                0.039854
                0.893079
            ]
            [
                0.293521
                0.460146
                0.393079
            ]
            [
                0.706479
                0.960146
                0.106921
            ]
            [
                0.706479
                0.539854
                0.606921
            ]
            [
                0.005125
                0.684423
                0.672022
            ]
            [
                0.005125
                0.815577
                0.172022
            ]
            [
                0.994875
                0.315577
                0.327978
            ]
            [
                0.994875
                0.184423
                0.827978
            ]
            [
                0.360183
                0.037516
                0.743742
            ]
            [
                0.360183
                0.462484
                0.243742
            ]
            [
                0.639817
                0.962484
                0.256258
            ]
            [
                0.639817
                0.537516
                0.756258
            ]
            [
                0.336013
                0.546484
                0.865333
            ]
            [
                0.336013
                0.953516
                0.365333
            ]
            [
                0.663987
                0.453516
                0.134667
            ]
            [
                0.663987
                0.046484
                0.634667
            ]
            [
                0.625061
                0.074522
                0.946486
            ]
            [
                0.625061
                0.425478
                0.446486
            ]
            [
                0.374939
                0.925478
                0.053514
            ]
            [
                0.374939
                0.574522
                0.553514
            ]
            [
                0.933003
                0.748847
                0.758822
            ]
            [
                0.933003
                0.751153
                0.258822
            ]
            [
                0.066997
                0.251153
                0.241178
            ]
            [
                0.066997
                0.248847
                0.741178
            ]
            [
                0.519238
                0.70445
                0.87161
            ]
            [
                0.519238
                0.79555
                0.37161
            ]
            [
                0.480762
                0.29555
                0.12839
            ]
            [
                0.480762
                0.20445
                0.62839
            ]
            [
                0.581946
                0.412776
                0.932353
            ]
            [
                0.581946
                0.087224
                0.432353
            ]
            [
                0.418054
                0.587224
                0.067647
            ]
            [
                0.418054
                0.912776
                0.567647
            ]
            [
                0.925074
                0.967163
                0.573556
            ]
            [
                0.925074
                0.532837
                0.073556
            ]
            [
                0.074926
                0.032837
                0.426444
            ]
            [
                0.074926
                0.467163
                0.926444
            ]
            [
                0.800905
                0.093319
                0.518826
            ]
            [
                0.800905
                0.406681
                0.018826
            ]
            [
                0.199095
                0.906681
                0.481174
            ]
            [
                0.199095
                0.593319
                0.981174
            ]
            [
                0.985902
                0.310277
                0.565017
            ]
            [
                0.985902
                0.189723
                0.065017
            ]
            [
                0.014098
                0.689723
                0.434983
            ]
            [
                0.014098
                0.810277
                0.934983
            ]
            [
                0.943602
                0.291395
                0.476595
            ]
            [
                0.943602
                0.208605
                0.976595
            ]
            [
                0.056398
                0.708605
                0.523405
            ]
            [
                0.056398
                0.791395
                0.023405
            ]
            [
                0.84792
                0.958208
                0.4237
            ]
            [
                0.84792
                0.541792
                0.9237
            ]
            [
                0.15208
                0.041792
                0.5763
            ]
            [
                0.15208
                0.458208
                0.0763
            ]
            [
                0.821081
                0.757014
                0.476176
            ]
            [
                0.821081
                0.742986
                0.976176
            ]
            [
                0.178919
                0.242986
                0.523824
            ]
            [
                0.178919
                0.257014
                0.023824
            ]
            [
                0.98203
                0.207361
                0.523124
            ]
            [
                0.98203
                0.292639
                0.023124
            ]
            [
                0.01797
                0.792639
                0.476876
            ]
            [
                0.01797
                0.707361
                0.976876
            ]
            [
                0.886423
                0.880669
                0.471467
            ]
            [
                0.886423
                0.619331
                0.971467
            ]
            [
                0.113577
                0.119331
                0.528533
            ]
            [
                0.113577
                0.380669
                0.028533
            ]
            [
                0.891962
                0.035198
                0.525143
            ]
            [
                0.891962
                0.464802
                0.025143
            ]
            [
                0.108038
                0.964802
                0.474857
            ]
            [
                0.108038
                0.535198
                0.974857
            ]
            [
                0.313133
                0.229096
                0.699815
            ]
            [
                0.313133
                0.270904
                0.199815
            ]
            [
                0.686867
                0.770904
                0.300185
            ]
            [
                0.686867
                0.729096
                0.800185
            ]
            [
                0.305319
                0.525678
                0.606272
            ]
            [
                0.305319
                0.974322
                0.106272
            ]
            [
                0.694681
                0.474322
                0.393728
            ]
            [
                0.694681
                0.025678
                0.893728
            ]
            [
                0.314509
                0.840528
                0.702118
            ]
            [
                0.314509
                0.659472
                0.202118
            ]
            [
                0.685491
                0.159472
                0.297882
            ]
            [
                0.685491
                0.340528
                0.797882
            ]
            [
                0.293062
                0.53
                0.790533
            ]
            [
                0.293062
                0.97
                0.290533
            ]
            [
                0.706938
                0.47
                0.209467
            ]
            [
                0.706938
                0.03
                0.709467
            ]
            [
                0.493408
                0.53629
                0.72951
            ]
            [
                0.493408
                0.96371
                0.22951
            ]
            [
                0.506592
                0.46371
                0.27049
            ]
            [
                0.506592
                0.03629
                0.77049
            ]
            [
                0.120704
                0.54386
                0.672343
            ]
            [
                0.120704
                0.95614
                0.172343
            ]
            [
                0.879296
                0.45614
                0.327657
            ]
            [
                0.879296
                0.04386
                0.827657
            ]
            [
                0.301149
                0.042182
                0.803137
            ]
            [
                0.301149
                0.457818
                0.303137
            ]
            [
                0.698851
                0.957818
                0.196863
            ]
            [
                0.698851
                0.542182
                0.696863
            ]
            [
                0.314175
                0.349029
                0.900387
            ]
            [
                0.314175
                0.150971
                0.400387
            ]
            [
                0.685825
                0.650971
                0.099613
            ]
            [
                0.685825
                0.849029
                0.599613
            ]
            [
                0.302741
                0.034502
                0.989252
            ]
            [
                0.302741
                0.465498
                0.489252
            ]
            [
                0.697259
                0.965498
                0.010748
            ]
            [
                0.697259
                0.534502
                0.510748
            ]
            [
                0.278402
                0.734473
                0.89103
            ]
            [
                0.278402
                0.765527
                0.39103
            ]
            [
                0.721598
                0.265527
                0.10897
            ]
            [
                0.721598
                0.234473
                0.60897
            ]
            [
                0.115933
                0.065087
                0.870405
            ]
            [
                0.115933
                0.434913
                0.370405
            ]
            [
                0.884067
                0.934913
                0.129595
            ]
            [
                0.884067
                0.565087
                0.629595
            ]
            [
                0.485159
                0.011452
                0.921114
            ]
            [
                0.485159
                0.488548
                0.421114
            ]
            [
                0.514841
                0.988548
                0.078886
            ]
            [
                0.514841
                0.511452
                0.578886
            ]
            [
                0.001352
                0.674682
                0.746745
            ]
            [
                0.001352
                0.825318
                0.246745
            ]
            [
                0.998648
                0.325318
                0.253255
            ]
            [
                0.998648
                0.174682
                0.753255
            ]
            [
                0.009259
                0.896997
                0.643706
            ]
            [
                0.009259
                0.603003
                0.143706
            ]
            [
                0.990741
                0.103003
                0.356294
            ]
            [
                0.990741
                0.396997
                0.856294
            ]
            [
                0.48965
                0.574342
                0.886733
            ]
            [
                0.48965
                0.925658
                0.386733
            ]
            [
                0.51035
                0.425658
                0.113267
            ]
            [
                0.51035
                0.074342
                0.613267
            ]
            [
                0.639453
                0.313829
                0.963833
            ]
            [
                0.639453
                0.186171
                0.463833
            ]
            [
                0.360547
                0.686171
                0.036167
            ]
            [
                0.360547
                0.813829
                0.536167
            ]
        ]
    }
    "species" {
        "source-value" [
            "Ti"
            "Ti"
            "Ti"
            "Ti"
            "Ti"
            "Ti"
            "Ti"
            "Ti"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "P"
            "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"
            "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"
            "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" 10.91397486
        "source-unit" "angstrom"
    }
    "b" {
        "source-value" 6.45316203
        "source-unit" "angstrom"
    }
    "c" {
        "source-value" 21.04182103
        "source-unit" "angstrom"
    }
    "beta" {
        "source-value" 105.95571288
        "source-unit" "degree"
    }
}