{ "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" [ [ 0.167138 0.517384 0.3712 ] [ 0.832862 0.517384 0.1288 ] [ 0.832862 0.482616 0.6288 ] [ 0.167138 0.482616 0.8712 ] [ 0.667138 0.017384 0.3712 ] [ 0.332862 0.017384 0.1288 ] [ 0.332862 0.982616 0.6288 ] [ 0.667138 0.982616 0.8712 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0.960239 0.75 ] [ 0 0.039761 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.460239 0.75 ] [ 0.5 0.539761 0.25 ] [ 0.927273 0.199261 0.859039 ] [ 0.072727 0.199261 0.640961 ] [ 0.072727 0.800739 0.140961 ] [ 0.927273 0.800739 0.359039 ] [ 0.917301 0.271141 0.350283 ] [ 0.082699 0.271141 0.149717 ] [ 0.082699 0.728859 0.649717 ] [ 0.917301 0.728859 0.850283 ] [ 0.837215 0.015997 0.084708 ] [ 0.162785 0.015997 0.415292 ] [ 0.162785 0.984003 0.915292 ] [ 0.837215 0.984003 0.584708 ] [ 0.427273 0.699261 0.859039 ] [ 0.572727 0.699261 0.640961 ] [ 0.572727 0.300739 0.140961 ] [ 0.427273 0.300739 0.359039 ] [ 0.417301 0.771141 0.350283 ] [ 0.582699 0.771141 0.149717 ] [ 0.582699 0.228859 0.649717 ] [ 0.417301 0.228859 0.850283 ] [ 0.337215 0.515997 0.084708 ] [ 0.662785 0.515997 0.415292 ] [ 0.662785 0.484003 0.915292 ] [ 0.337215 0.484003 0.584708 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.4899855754 "source-unit" "angstrom" } "b" { "source-value" 7.12686579 "source-unit" "angstrom" } "c" { "source-value" 12.9111984411 "source-unit" "angstrom" } "beta" { "source-value" 94.0983585605 "source-unit" "degree" } }