{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt"
"instance-id" 1
"space-group" {
"source-value" "R-3c"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0.333659
]
[
0.666667
0.333333
0.666993
]
[
0.333333
0.666667
0.000326
]
[
0.311859
0.333333
0.583333
]
[
0.978525
0.666667
0.916667
]
[
0.645192
0
0.25
]
[
0.666667
0.978525
0.583333
]
[
0.333333
0.311859
0.916667
]
[
0
0.645192
0.25
]
[
0
0
0.833659
]
[
0.666667
0.333333
0.166993
]
[
0.333333
0.666667
0.500326
]
[
0.021475
0.688141
0.583333
]
[
0.688141
0.021475
0.916667
]
[
0.354808
0.354808
0.25
]
[
0
0
0.666341
]
[
0.666667
0.333333
0.999674
]
[
0.333333
0.666667
0.333007
]
[
0
0
0
]
[
0.666667
0.333333
0.333333
]
[
0.333333
0.666667
0.666667
]
[
0.688141
0.666667
0.416667
]
[
0.354808
0
0.75
]
[
0.021475
0.333333
0.083333
]
[
0.978525
0.311859
0.416667
]
[
0.645192
0.645192
0.75
]
[
0.311859
0.978525
0.083333
]
[
0
0
0.166341
]
[
0.666667
0.333333
0.499674
]
[
0.333333
0.666667
0.833007
]
[
0
0
0.5
]
[
0.666667
0.333333
0.833333
]
[
0.333333
0.666667
0.166667
]
[
0.333333
0.021475
0.416667
]
[
0
0.354808
0.75
]
[
0.666667
0.688141
0.083333
]
[
0.651556
0.984889
0.416667
]
[
0.318222
0.318222
0.75
]
[
0.984889
0.651556
0.083333
]
[
0.984889
0.333333
0.583333
]
[
0.651556
0.666667
0.916667
]
[
0.318222
0
0.25
]
[
0.015111
0.666667
0.416667
]
[
0.681778
0
0.75
]
[
0.348444
0.333333
0.083333
]
[
0.666667
0.651556
0.583333
]
[
0.333333
0.984889
0.916667
]
[
1
0.318222
0.25
]
[
0.348444
0.015111
0.583333
]
[
0.015111
0.348444
0.916667
]
[
0.681778
0.681778
0.25
]
[
0.333333
0.348444
0.416667
]
[
0
0.681778
0.75
]
[
0.666667
0.015111
0.083333
]
[
0.278522
0.843964
0.619286
]
[
0.945189
0.177297
0.95262
]
[
0.611856
0.510631
0.285953
]
[
0.156036
0.434558
0.619286
]
[
0.822703
0.767892
0.95262
]
[
0.489369
0.101225
0.285953
]
[
0.029708
0.249832
0.315222
]
[
0.696374
0.583165
0.648555
]
[
0.363041
0.916499
0.981889
]
[
0.636959
0.553458
0.518111
]
[
0.303626
0.886791
0.851445
]
[
0.970292
0.220124
0.184778
]
[
0.363041
0.446542
0.481889
]
[
0.029708
0.779876
0.815222
]
[
0.696374
0.113209
0.148555
]
[
0.81707
0.981815
0.405949
]
[
0.483737
0.315149
0.739283
]
[
0.150404
0.648482
0.072616
]
[
0.054811
0.232108
0.54738
]
[
0.721478
0.565442
0.880714
]
[
0.388144
0.898775
0.214047
]
[
0.565442
0.721478
0.619286
]
[
0.232108
0.054811
0.95262
]
[
0.898775
0.388144
0.285953
]
[
0.945189
0.767892
0.45262
]
[
0.611856
0.101225
0.785953
]
[
0.278522
0.434558
0.119286
]
[
0.849596
0.498078
0.427384
]
[
0.516263
0.831412
0.760717
]
[
0.18293
0.164745
0.094051
]
[
0.018185
0.835255
0.405949
]
[
0.684851
0.168588
0.739283
]
[
0.351518
0.501922
0.072616
]
[
0.164745
0.18293
0.405949
]
[
0.831412
0.516263
0.739283
]
[
0.498078
0.849596
0.072616
]
[
0.351518
0.849596
0.572616
]
[
0.018185
0.18293
0.905949
]
[
0.684851
0.516263
0.239283
]
[
0.767892
0.822703
0.54738
]
[
0.434558
0.156036
0.880714
]
[
0.101225
0.489369
0.214047
]
[
0.501922
0.351518
0.427384
]
[
0.168588
0.684851
0.760717
]
[
0.835255
0.018185
0.094051
]
[
0.220124
0.970292
0.315222
]
[
0.886791
0.303626
0.648555
]
[
0.553458
0.636959
0.981889
]
[
0.750168
0.779876
0.315222
]
[
0.416835
0.113209
0.648555
]
[
0.083501
0.446542
0.981889
]
[
0.970292
0.750168
0.684778
]
[
0.636959
0.083501
0.018111
]
[
0.303626
0.416835
0.351445
]
[
0.245792
0.092502
0.28978
]
[
0.912459
0.425835
0.623114
]
[
0.579125
0.759168
0.956447
]
[
0.240832
0.420875
0.456447
]
[
0.907498
0.754208
0.78978
]
[
0.574165
0.087541
0.123114
]
[
0.446542
0.083501
0.518111
]
[
0.113209
0.416835
0.851445
]
[
0.779876
0.750168
0.184778
]
[
0.15329
0.245792
0.71022
]
[
0.819957
0.579125
0.043553
]
[
0.486623
0.912459
0.376886
]
[
0.579125
0.819957
0.456447
]
[
0.245792
0.15329
0.78978
]
[
0.912459
0.486623
0.123114
]
[
0.759168
0.579125
0.543553
]
[
0.425835
0.912459
0.876886
]
[
0.092502
0.245792
0.21022
]
[
0.907498
0.15329
0.28978
]
[
0.574165
0.486623
0.623114
]
[
0.240832
0.819957
0.956447
]
[
0.84671
0.754208
0.28978
]
[
0.513377
0.087541
0.623114
]
[
0.180043
0.420875
0.956447
]
[
0.434558
0.278522
0.380714
]
[
0.101225
0.611856
0.714047
]
[
0.767892
0.945189
0.04738
]
[
0.180043
0.759168
0.456447
]
[
0.84671
0.092502
0.78978
]
[
0.513377
0.425835
0.123114
]
[
0.981815
0.164745
0.594051
]
[
0.648482
0.498078
0.927384
]
[
0.315149
0.831412
0.260717
]
[
0.843964
0.565442
0.380714
]
[
0.510631
0.898775
0.714047
]
[
0.177297
0.232108
0.04738
]
[
0.822703
0.054811
0.45262
]
[
0.489369
0.388144
0.785953
]
[
0.156036
0.721478
0.119286
]
[
0.648482
0.150404
0.427384
]
[
0.315149
0.483737
0.760717
]
[
0.981815
0.81707
0.094051
]
[
0.916499
0.363041
0.518111
]
[
0.583165
0.696374
0.851445
]
[
0.249832
0.029708
0.184778
]
[
0.18293
0.018185
0.594051
]
[
0.849596
0.351518
0.927384
]
[
0.516263
0.684851
0.260717
]
[
0.177297
0.945189
0.54738
]
[
0.843964
0.278522
0.880714
]
[
0.510631
0.611856
0.214047
]
[
0.092502
0.84671
0.71022
]
[
0.759168
0.180043
0.043553
]
[
0.425835
0.513377
0.376886
]
[
0.420875
0.180043
0.543553
]
[
0.087541
0.513377
0.876886
]
[
0.754208
0.84671
0.21022
]
[
0.779876
0.029708
0.684778
]
[
0.446542
0.363041
0.018111
]
[
0.113209
0.696374
0.351445
]
[
0.553458
0.916499
0.481889
]
[
0.220124
0.249832
0.815222
]
[
0.886791
0.583165
0.148555
]
[
0.835255
0.81707
0.594051
]
[
0.501922
0.150404
0.927384
]
[
0.168588
0.483737
0.260717
]
[
0.249832
0.220124
0.684778
]
[
0.916499
0.553458
0.018111
]
[
0.583165
0.886791
0.351445
]
[
0.754208
0.907498
0.71022
]
[
0.420875
0.240832
0.043553
]
[
0.087541
0.574165
0.376886
]
[
0.232108
0.177297
0.45262
]
[
0.898775
0.510631
0.785953
]
[
0.565442
0.843964
0.119286
]
[
0.083501
0.636959
0.481889
]
[
0.750168
0.970292
0.815222
]
[
0.416835
0.303626
0.148555
]
[
0.150404
0.501922
0.572616
]
[
0.81707
0.835255
0.905949
]
[
0.483737
0.168588
0.239283
]
[
0.819957
0.240832
0.543553
]
[
0.486623
0.574165
0.876886
]
[
0.15329
0.907498
0.21022
]
[
0.498078
0.648482
0.572616
]
[
0.164745
0.981815
0.905949
]
[
0.831412
0.315149
0.239283
]
[
0.721478
0.156036
0.380714
]
[
0.388144
0.489369
0.714047
]
[
0.054811
0.822703
0.04738
]
]
}
"species" {
"source-value" [
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"K"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"Mo"
"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"
"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" 11.8613910942
"source-unit" "angstrom"
}
"alpha" {
"source-value" 90
"source-unit" "degree"
}
}