{ "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 0.913722 0.75 ] [ 0 0.086278 0.25 ] [ 0 0.748869 0.25 ] [ 0 0.251131 0.75 ] [ 0.5 0.413722 0.75 ] [ 0.5 0.586278 0.25 ] [ 0.5 0.248869 0.25 ] [ 0.5 0.751131 0.75 ] [ 0.760134 0.914539 0.997765 ] [ 0.239866 0.085461 0.002235 ] [ 0.25 0.75 0 ] [ 0.239866 0.914539 0.502235 ] [ 0.760134 0.085461 0.497765 ] [ 0.75 0.75 0.5 ] [ 0.260134 0.414539 0.997765 ] [ 0.739866 0.585461 0.002235 ] [ 0.75 0.25 0 ] [ 0.739866 0.414539 0.502235 ] [ 0.260134 0.585461 0.497765 ] [ 0.25 0.25 0.5 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.77179648 "source-unit" "angstrom" } "b" { "source-value" 11.54483424 "source-unit" "angstrom" } "c" { "source-value" 6.65871555 "source-unit" "angstrom" } "beta" { "source-value" 109.91237812 "source-unit" "degree" } }