{ "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" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.915073 0.560096 0.805388 ] [ 0.584927 0.060096 0.694612 ] [ 0.084927 0.439904 0.194612 ] [ 0.415073 0.939904 0.305388 ] [ 0.755884 0.428419 0.852108 ] [ 0.744116 0.928419 0.647892 ] [ 0.244116 0.571581 0.147892 ] [ 0.255884 0.071581 0.352108 ] [ 0.111555 0.728377 0.530465 ] [ 0.388445 0.228377 0.969535 ] [ 0.888445 0.271623 0.469535 ] [ 0.611555 0.771623 0.030465 ] [ 0.214686 0.20159 0.797011 ] [ 0.285314 0.70159 0.702989 ] [ 0.714686 0.29841 0.297011 ] [ 0.785314 0.79841 0.202989 ] [ 0.267684 0.216036 0.566029 ] [ 0.232316 0.716036 0.933971 ] [ 0.732316 0.783964 0.433971 ] [ 0.767684 0.283964 0.066029 ] [ 0.76811 0.495186 0.76134 ] [ 0.73189 0.995186 0.73866 ] [ 0.23189 0.504814 0.23866 ] [ 0.26811 0.004814 0.26134 ] [ 0.272277 0.691247 0.590284 ] [ 0.227723 0.191247 0.909716 ] [ 0.727723 0.308753 0.409716 ] [ 0.772277 0.808753 0.090284 ] ] } "species" { "source-value" [ "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 6.08954075284 "source-unit" "angstrom" } "b" { "source-value" 7.79408718 "source-unit" "angstrom" } "c" { "source-value" 8.93743123154 "source-unit" "angstrom" } "beta" { "source-value" 109.905523984 "source-unit" "degree" } }