{
"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
0.019771
0.75
]
[
0
0.980229
0.25
]
[
0
0.466326
0.75
]
[
0
0.533674
0.25
]
[
0.5
0.519771
0.75
]
[
0.5
0.480229
0.25
]
[
0.5
0.966326
0.75
]
[
0.5
0.033674
0.25
]
[
0.145037
0.030276
0.500823
]
[
0.854963
0.030276
0.999177
]
[
0.854963
0.969724
0.499177
]
[
0.145037
0.969724
0.000823
]
[
0.316686
0.133302
0.609897
]
[
0.683314
0.133302
0.890103
]
[
0.683314
0.866698
0.390103
]
[
0.316686
0.866698
0.109897
]
[
0.976925
0.64833
0.965533
]
[
0.023075
0.64833
0.534467
]
[
0.023075
0.35167
0.034467
]
[
0.976925
0.35167
0.465533
]
[
0.148199
0.16992
0.10692
]
[
0.851801
0.16992
0.39308
]
[
0.851801
0.83008
0.89308
]
[
0.148199
0.83008
0.60692
]
[
0.175097
0.246941
0.758371
]
[
0.824903
0.246941
0.741629
]
[
0.824903
0.753059
0.241629
]
[
0.175097
0.753059
0.258371
]
[
0.645037
0.530276
0.500823
]
[
0.354963
0.530276
0.999177
]
[
0.354963
0.469724
0.499177
]
[
0.645037
0.469724
0.000823
]
[
0.816686
0.633302
0.609897
]
[
0.183314
0.633302
0.890103
]
[
0.183314
0.366698
0.390103
]
[
0.816686
0.366698
0.109897
]
[
0.476925
0.14833
0.965533
]
[
0.523075
0.14833
0.534467
]
[
0.523075
0.85167
0.034467
]
[
0.476925
0.85167
0.465533
]
[
0.648199
0.66992
0.10692
]
[
0.351801
0.66992
0.39308
]
[
0.351801
0.33008
0.89308
]
[
0.648199
0.33008
0.60692
]
[
0.675097
0.746941
0.758371
]
[
0.324903
0.746941
0.741629
]
[
0.324903
0.253059
0.241629
]
[
0.675097
0.253059
0.258371
]
[
0.942386
0.591329
0.867103
]
[
0.057614
0.591329
0.632897
]
[
0.057614
0.408671
0.132897
]
[
0.942386
0.408671
0.367103
]
[
0.974773
0.602422
0.073833
]
[
0.025227
0.602422
0.426167
]
[
0.025227
0.397578
0.926167
]
[
0.974773
0.397578
0.573833
]
[
0.077879
0.062722
0.58971
]
[
0.922121
0.062722
0.91029
]
[
0.922121
0.937278
0.41029
]
[
0.077879
0.937278
0.08971
]
[
0.110735
0.034387
0.387351
]
[
0.889265
0.034387
0.112649
]
[
0.889265
0.965613
0.612649
]
[
0.110735
0.965613
0.887351
]
[
0.250998
0.097645
0.507797
]
[
0.749002
0.097645
0.992203
]
[
0.749002
0.902355
0.492203
]
[
0.90686
0.695068
0.556258
]
[
0.250998
0.902355
0.007797
]
[
0.652495
0.047119
0.818756
]
[
0.652495
0.952881
0.318756
]
[
0.347505
0.952881
0.181244
]
[
0.113053
0.845803
0.283841
]
[
0.886947
0.845803
0.216159
]
[
0.886947
0.154197
0.716159
]
[
0.113053
0.154197
0.783841
]
[
0.873625
0.347906
0.769085
]
[
0.126375
0.347906
0.730915
]
[
0.126375
0.652094
0.230915
]
[
0.873625
0.652094
0.269085
]
[
0.254362
0.775837
0.161815
]
[
0.745638
0.775837
0.338185
]
[
0.745638
0.224164
0.838185
]
[
0.254362
0.224164
0.661815
]
[
0.243884
0.760946
0.639649
]
[
0.756116
0.760946
0.860351
]
[
0.756116
0.239054
0.360351
]
[
0.243884
0.239054
0.139649
]
[
0.192472
0.913879
0.528115
]
[
0.807528
0.913879
0.971885
]
[
0.807528
0.086121
0.471885
]
[
0.192472
0.086121
0.028115
]
[
0.090277
0.872433
0.696656
]
[
0.909723
0.872433
0.803344
]
[
0.909723
0.127567
0.303344
]
[
0.090277
0.127567
0.196656
]
[
0.91569
0.241961
0.472566
]
[
0.08431
0.241961
0.027434
]
[
0.08431
0.758039
0.527434
]
[
0.91569
0.758039
0.972566
]
[
0.90686
0.304932
0.056258
]
[
0.09314
0.304932
0.443742
]
[
0.09314
0.695068
0.943742
]
[
0.347505
0.047119
0.681244
]
[
0.442386
0.091329
0.867103
]
[
0.557614
0.091329
0.632897
]
[
0.557614
0.908671
0.132897
]
[
0.442386
0.908671
0.367103
]
[
0.474773
0.102422
0.073833
]
[
0.525227
0.102422
0.426167
]
[
0.525227
0.897578
0.926167
]
[
0.474773
0.897578
0.573833
]
[
0.577879
0.562722
0.58971
]
[
0.422121
0.562722
0.91029
]
[
0.422121
0.437278
0.41029
]
[
0.577879
0.437278
0.08971
]
[
0.610735
0.534387
0.387351
]
[
0.389265
0.534387
0.112649
]
[
0.389265
0.465613
0.612649
]
[
0.610735
0.465613
0.887351
]
[
0.750998
0.597645
0.507797
]
[
0.249002
0.597645
0.992203
]
[
0.249002
0.402355
0.492203
]
[
0.40686
0.195068
0.556258
]
[
0.750998
0.402355
0.007797
]
[
0.152495
0.547119
0.818756
]
[
0.152495
0.452881
0.318756
]
[
0.847505
0.452881
0.181244
]
[
0.613053
0.345803
0.283841
]
[
0.386947
0.345803
0.216159
]
[
0.386947
0.654197
0.716159
]
[
0.613053
0.654197
0.783841
]
[
0.373625
0.847906
0.769085
]
[
0.626375
0.847906
0.730915
]
[
0.626375
0.152094
0.230915
]
[
0.373625
0.152094
0.269085
]
[
0.754362
0.275836
0.161815
]
[
0.245638
0.275836
0.338185
]
[
0.245638
0.724163
0.838185
]
[
0.754362
0.724163
0.661815
]
[
0.743884
0.260946
0.639649
]
[
0.256116
0.260946
0.860351
]
[
0.256116
0.739054
0.360351
]
[
0.743884
0.739054
0.139649
]
[
0.692472
0.413879
0.528115
]
[
0.307528
0.413879
0.971885
]
[
0.307528
0.586121
0.471885
]
[
0.692472
0.586121
0.028115
]
[
0.590277
0.372433
0.696656
]
[
0.409723
0.372433
0.803344
]
[
0.409723
0.627567
0.303344
]
[
0.590277
0.627567
0.196656
]
[
0.415689
0.741961
0.472566
]
[
0.58431
0.741961
0.027434
]
[
0.58431
0.258039
0.527434
]
[
0.415689
0.258039
0.972566
]
[
0.40686
0.804932
0.056258
]
[
0.59314
0.804932
0.443742
]
[
0.59314
0.195068
0.943742
]
[
0.847505
0.547119
0.681244
]
]
}
"species" {
"source-value" [
"Tm"
"Tm"
"Tm"
"Tm"
"Tm"
"Tm"
"Tm"
"Tm"
"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"
"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"
]
}
"cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"temperature" {
"source-value" 0
"source-unit" "K"
}
"a" {
"source-value" 13.0035361831
"source-unit" "angstrom"
}
"b" {
"source-value" 12.9093000409
"source-unit" "angstrom"
}
"c" {
"source-value" 12.5141534279
"source-unit" "angstrom"
}
"beta" {
"source-value" 91.5129984637
"source-unit" "degree"
}
}