{ "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 0.540775 0.25 ] [ 0 0.459225 0.75 ] [ 0.5 0.040775 0.25 ] [ 0.5 0.959225 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.228426 0.020232 0.118218 ] [ 0.771574 0.020232 0.381782 ] [ 0.771574 0.979768 0.881782 ] [ 0.228426 0.979768 0.618218 ] [ 0 0.904474 0.25 ] [ 0 0.095526 0.75 ] [ 0.989021 0.699182 0.530856 ] [ 0.010979 0.699182 0.969144 ] [ 0.010979 0.300818 0.469144 ] [ 0.989021 0.300818 0.030856 ] [ 0.728426 0.520232 0.118218 ] [ 0.271574 0.520232 0.381782 ] [ 0.271574 0.479768 0.881782 ] [ 0.728426 0.479768 0.618218 ] [ 0.5 0.404474 0.25 ] [ 0.5 0.595526 0.75 ] [ 0.489021 0.199182 0.530856 ] [ 0.510979 0.199182 0.969144 ] [ 0.510979 0.800818 0.469144 ] [ 0.489021 0.800818 0.030856 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 9.17473249 "source-unit" "angstrom" } "b" { "source-value" 6.68551391 "source-unit" "angstrom" } "c" { "source-value" 7.7659186 "source-unit" "angstrom" } "beta" { "source-value" 114.85198457 "source-unit" "degree" } }