{ "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 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.670259 0.25 ] [ 0 0.329741 0.75 ] [ 0.5 0.170259 0.25 ] [ 0.5 0.829741 0.75 ] [ 0.237276 0.185951 0.382045 ] [ 0 0.489776 0.25 ] [ 0.762724 0.185951 0.117955 ] [ 0.762724 0.814049 0.617955 ] [ 0 0.510224 0.75 ] [ 0.237276 0.814049 0.882045 ] [ 0.737276 0.685951 0.382045 ] [ 0.5 0.989776 0.25 ] [ 0.262724 0.685951 0.117955 ] [ 0.262724 0.314049 0.617955 ] [ 0.5 0.010224 0.75 ] [ 0.737276 0.314049 0.882045 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "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" 7.55052726 "source-unit" "angstrom" } "b" { "source-value" 6.30313275 "source-unit" "angstrom" } "c" { "source-value" 5.47371319 "source-unit" "angstrom" } "beta" { "source-value" 114.12004035 "source-unit" "degree" } }