{ "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 0.541504 0.75 ] [ 0 0.458496 0.25 ] [ 0.5 0.041504 0.75 ] [ 0.5 0.958496 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.777869 0.982899 0.386432 ] [ 0.222131 0.982899 0.113568 ] [ 0.222131 0.017101 0.613568 ] [ 0.777869 0.017101 0.886432 ] [ 0 0.05802 0.25 ] [ 0 0.94198 0.75 ] [ 0.01109 0.283592 0.973936 ] [ 0.98891 0.283592 0.526064 ] [ 0.98891 0.716408 0.026064 ] [ 0.01109 0.716408 0.473936 ] [ 0.277869 0.482899 0.386432 ] [ 0.722131 0.482899 0.113568 ] [ 0.722131 0.517101 0.613568 ] [ 0.277869 0.517101 0.886432 ] [ 0.5 0.55802 0.25 ] [ 0.5 0.44198 0.75 ] [ 0.51109 0.783592 0.973936 ] [ 0.48891 0.783592 0.526064 ] [ 0.48891 0.216408 0.026064 ] [ 0.51109 0.216408 0.473936 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "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" 8.81944189 "source-unit" "angstrom" } "b" { "source-value" 6.40697605 "source-unit" "angstrom" } "c" { "source-value" 7.4397631 "source-unit" "angstrom" } "beta" { "source-value" 115.03343134 "source-unit" "degree" } }