{ "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 0.5 0.5 ] [ 0.68795 0.5 0.215232 ] [ 0.81205 0 0.784768 ] [ 0.5 0 0.5 ] [ 0.18795 0 0.215232 ] [ 0.31205 0.5 0.784768 ] [ 0.678797 0 0.062497 ] [ 0.821203 0.5 0.937503 ] [ 0.178797 0.5 0.062497 ] [ 0.321203 0 0.937503 ] [ 0.616071 0.5 0.518031 ] [ 0.625994 0 0.889319 ] [ 0.874006 0.5 0.110681 ] [ 0.759634 0.5 0.64309 ] [ 0.883929 0 0.481969 ] [ 0.740366 0 0.35691 ] [ 0.116071 0 0.518031 ] [ 0.125994 0.5 0.889319 ] [ 0.374006 0 0.110681 ] [ 0.259634 0 0.64309 ] [ 0.383929 0.5 0.481969 ] [ 0.240366 0.5 0.35691 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "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" 11.35160851 "source-unit" "angstrom" } "b" { "source-value" 4.33628045 "source-unit" "angstrom" } "c" { "source-value" 6.10553886 "source-unit" "angstrom" } "beta" { "source-value" 112.46841593 "source-unit" "degree" } }