{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.997183 0.832574 0.242432 ] [ 0.497183 0.667426 0.742432 ] [ 0.497183 0.332574 0.242432 ] [ 0.997183 0.167426 0.742432 ] [ 0.996185 0.499164 0.000472 ] [ 0.996185 0.500836 0.500472 ] [ 0.496185 0.999164 0.000472 ] [ 0.496185 0.000836 0.500472 ] [ 0.997138 0.820975 0.749379 ] [ 0.497138 0.679025 0.249379 ] [ 0.497138 0.320975 0.749379 ] [ 0.997138 0.179025 0.249379 ] [ 0.817081 0.060866 0.078115 ] [ 0.111265 0.714185 0.62027 ] [ 0.88318 0.714022 0.879188 ] [ 0.674711 0.439359 0.922801 ] [ 0.611265 0.785815 0.12027 ] [ 0.38318 0.785978 0.379188 ] [ 0.817081 0.939134 0.578115 ] [ 0.674711 0.560641 0.422801 ] [ 0.317081 0.560866 0.078115 ] [ 0.611265 0.214185 0.62027 ] [ 0.38318 0.214022 0.879188 ] [ 0.174711 0.939359 0.922801 ] [ 0.111265 0.285815 0.12027 ] [ 0.88318 0.285978 0.379188 ] [ 0.317081 0.439134 0.578115 ] [ 0.174711 0.060641 0.422801 ] [ 0.494757 0.917677 0.749544 ] [ 0.994757 0.582323 0.249544 ] [ 0.994757 0.417677 0.749544 ] [ 0.494757 0.082323 0.249544 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "As" "As" "As" "As" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.79949016249 "source-unit" "angstrom" } "b" { "source-value" 9.05468184679 "source-unit" "angstrom" } "c" { "source-value" 7.20674311775 "source-unit" "angstrom" } "beta" { "source-value" 113.512628709 "source-unit" "degree" } }