{ "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 0.659344 0.25 ] [ 0 0.340656 0.75 ] [ 0.5 0.159344 0.25 ] [ 0.5 0.840656 0.75 ] [ 0.247547 0.650156 0.628996 ] [ 0.752453 0.650156 0.871004 ] [ 0.247547 0.349844 0.128996 ] [ 0.752453 0.349844 0.371004 ] [ 0.747547 0.150156 0.628996 ] [ 0.252453 0.150156 0.871004 ] [ 0.747547 0.849844 0.128996 ] [ 0.252453 0.849844 0.371004 ] [ 0.126574 0.867718 0.136457 ] [ 0.863735 0.334268 0.083876 ] [ 0.873426 0.132282 0.863543 ] [ 0.136265 0.334268 0.416124 ] [ 0.126574 0.132282 0.636457 ] [ 0.863735 0.665732 0.583876 ] [ 0.873426 0.867718 0.363543 ] [ 0.136265 0.665732 0.916124 ] [ 0.626574 0.367718 0.136457 ] [ 0.363735 0.834268 0.083876 ] [ 0.373426 0.632282 0.863543 ] [ 0.636265 0.834268 0.416124 ] [ 0.626574 0.632282 0.636457 ] [ 0.363735 0.165732 0.583876 ] [ 0.373426 0.367718 0.363543 ] [ 0.636265 0.165732 0.916124 ] [ 0.954414 0.851225 0.322265 ] [ 0.905055 0.718092 0.481508 ] [ 0.954414 0.148775 0.822265 ] [ 0.855927 0.842426 0.879499 ] [ 0.144073 0.157574 0.120501 ] [ 0.936302 0.53167 0.667661 ] [ 0.045586 0.148775 0.677735 ] [ 0.194308 0.303468 0.707063 ] [ 0.936302 0.46833 0.167661 ] [ 0.194308 0.696532 0.207063 ] [ 0.094945 0.718092 0.018492 ] [ 0.844984 0.072823 0.131849 ] [ 0.844984 0.927177 0.631849 ] [ 0.855927 0.157574 0.379499 ] [ 0.795388 0.465599 0.544415 ] [ 0.155016 0.072823 0.368151 ] [ 0.144073 0.842426 0.620501 ] [ 0.795388 0.534401 0.044415 ] [ 0.094945 0.281908 0.518492 ] [ 0.155016 0.927177 0.868151 ] [ 0.805692 0.303468 0.792937 ] [ 0.204612 0.534401 0.455585 ] [ 0.805692 0.696532 0.292937 ] [ 0.063698 0.53167 0.832339 ] [ 0.045586 0.851225 0.177735 ] [ 0.905055 0.281908 0.981508 ] [ 0.063698 0.46833 0.332339 ] [ 0.204612 0.465599 0.955585 ] [ 0.454414 0.351225 0.322265 ] [ 0.405055 0.218092 0.481508 ] [ 0.454414 0.648775 0.822265 ] [ 0.355927 0.342426 0.879499 ] [ 0.644073 0.657574 0.120501 ] [ 0.436302 0.03167 0.667661 ] [ 0.545586 0.648775 0.677735 ] [ 0.694308 0.803468 0.707063 ] [ 0.436302 0.96833 0.167661 ] [ 0.694308 0.196532 0.207063 ] [ 0.594945 0.218092 0.018492 ] [ 0.344984 0.572823 0.131849 ] [ 0.344984 0.427177 0.631849 ] [ 0.355927 0.657574 0.379499 ] [ 0.295388 0.965599 0.544415 ] [ 0.655016 0.572823 0.368151 ] [ 0.644073 0.342426 0.620501 ] [ 0.295388 0.034401 0.044415 ] [ 0.594945 0.781908 0.518492 ] [ 0.655016 0.427177 0.868151 ] [ 0.305692 0.803468 0.792937 ] [ 0.704612 0.034401 0.455585 ] [ 0.305692 0.196532 0.292937 ] [ 0.563698 0.03167 0.832339 ] [ 0.545586 0.351225 0.177735 ] [ 0.405055 0.781908 0.981508 ] [ 0.563698 0.96833 0.332339 ] [ 0.704612 0.965599 0.955585 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.0615010064 "source-unit" "angstrom" } "b" { "source-value" 4.97427839 "source-unit" "angstrom" } "c" { "source-value" 12.340183763 "source-unit" "angstrom" } "beta" { "source-value" 103.597068728 "source-unit" "degree" } }