{ "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" [ [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0.5 ] [ 0.797646 0.5 0.970057 ] [ 0.202354 0.5 0.029943 ] [ 0.297646 0 0.970057 ] [ 0.702354 0 0.029943 ] [ 0.918563 0 0.142924 ] [ 0.081437 0 0.857076 ] [ 0.418563 0.5 0.142924 ] [ 0.581437 0.5 0.857076 ] [ 0.806282 0 0.84846 ] [ 0.193718 0 0.15154 ] [ 0.309918 0.5 0.18683 ] [ 0.690082 0.5 0.81317 ] [ 0.019027 0.789572 0.288443 ] [ 0.019027 0.210428 0.288443 ] [ 0.980973 0.210428 0.711557 ] [ 0.980973 0.789572 0.711557 ] [ 0.307365 0 0.624824 ] [ 0.692635 0 0.375176 ] [ 0.306282 0.5 0.84846 ] [ 0.693718 0.5 0.15154 ] [ 0.809918 0 0.18683 ] [ 0.190082 0 0.81317 ] [ 0.519027 0.289572 0.288443 ] [ 0.519027 0.710428 0.288443 ] [ 0.480973 0.710428 0.711557 ] [ 0.480973 0.289572 0.711557 ] [ 0.807365 0.5 0.624824 ] [ 0.192635 0.5 0.375176 ] ] } "species" { "source-value" [ "K" "K" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "O" "O" "O" "O" "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" 13.849979082 "source-unit" "angstrom" } "b" { "source-value" 6.63789108 "source-unit" "angstrom" } "c" { "source-value" 8.47691156337 "source-unit" "angstrom" } "beta" { "source-value" 139.830110819 "source-unit" "degree" } }