{ "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" [ [ 0.9948 0.500385 0.738878 ] [ 0.498907 0.74206 0.496612 ] [ 0.498907 0.75794 0.996612 ] [ 0.0052 0.000385 0.761122 ] [ 0.9948 0.999615 0.238878 ] [ 0.501093 0.24206 0.003388 ] [ 0.501093 0.25794 0.503388 ] [ 0.0052 0.499615 0.261122 ] [ 0.666205 0.499226 0.392944 ] [ 0.165346 0.749167 0.141425 ] [ 0.333795 0.999226 0.107056 ] [ 0.834654 0.249167 0.358575 ] [ 0.165346 0.750833 0.641425 ] [ 0.666205 0.000774 0.892944 ] [ 0.834654 0.250833 0.858575 ] [ 0.333795 0.500774 0.607056 ] [ 0.328712 0.494935 0.2916 ] [ 0.83033 0.75528 0.541777 ] [ 0.16967 0.25528 0.958223 ] [ 0.337963 0.001861 0.299836 ] [ 0.662037 0.501861 0.200164 ] [ 0.833519 0.242062 0.548648 ] [ 0.166481 0.742062 0.951352 ] [ 0.671288 0.994935 0.2084 ] [ 0.328712 0.005065 0.7916 ] [ 0.833519 0.257938 0.048648 ] [ 0.166481 0.757938 0.451352 ] [ 0.337963 0.498139 0.799836 ] [ 0.662037 0.998139 0.700164 ] [ 0.83033 0.74472 0.041777 ] [ 0.16967 0.24472 0.458223 ] [ 0.671288 0.505065 0.7084 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "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" 9.27016001 "source-unit" "angstrom" } "b" { "source-value" 7.78126254 "source-unit" "angstrom" } "c" { "source-value" 12.74505723 "source-unit" "angstrom" } "beta" { "source-value" 133.24747869 "source-unit" "degree" } }