{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.863355 0 0.117812 ] [ 0.136645 0 0.882188 ] [ 0.363355 0.5 0.117812 ] [ 0.636645 0.5 0.882188 ] [ 0.091236 0.267788 0.152747 ] [ 0.908764 0.267788 0.847253 ] [ 0.908764 0.732212 0.847253 ] [ 0.091236 0.732212 0.152747 ] [ 0.591236 0.767788 0.152747 ] [ 0.408764 0.767788 0.847253 ] [ 0.408764 0.232212 0.847253 ] [ 0.591236 0.232212 0.152747 ] [ 0 0.603931 0.5 ] [ 0 0.396069 0.5 ] [ 0.5 0.103931 0.5 ] [ 0.5 0.896069 0.5 ] [ 0.238026 0 0.606354 ] [ 0.761974 0 0.393646 ] [ 0.738026 0.5 0.606354 ] [ 0.261974 0.5 0.393646 ] [ 0.111511 0.679669 0.730284 ] [ 0.388489 0.179669 0.269716 ] [ 0.888489 0.320331 0.269716 ] [ 0.611511 0.820331 0.730284 ] [ 0 0.186036 0 ] [ 0 0.813964 0 ] [ 0.611511 0.179669 0.730284 ] [ 0.888489 0.679669 0.269716 ] [ 0.388489 0.820331 0.269716 ] [ 0.111511 0.320331 0.730284 ] [ 0.5 0.686036 0 ] [ 0.5 0.313964 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "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" 10.7515771945 "source-unit" "angstrom" } "b" { "source-value" 7.49916978 "source-unit" "angstrom" } "c" { "source-value" 7.10154918696 "source-unit" "angstrom" } "beta" { "source-value" 136.192353782 "source-unit" "degree" } }