{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.330307 0 0.809507 ] [ 0.669693 0 0.190493 ] [ 0.5 0.5 0.5 ] [ 0.830307 0.5 0.809507 ] [ 0.169693 0.5 0.190493 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.340249 0 0.251386 ] [ 0.659751 0 0.748614 ] [ 0.840249 0.5 0.251386 ] [ 0.159751 0.5 0.748614 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.185181 0 0.219089 ] [ 0.814819 0 0.780911 ] [ 0.37919 0 0.459777 ] [ 0.62081 0 0.540223 ] [ 0.901334 0.280893 0.171728 ] [ 0.901334 0.719107 0.171728 ] [ 0.098666 0.719107 0.828272 ] [ 0.098666 0.280893 0.828272 ] [ 0.685181 0.5 0.219089 ] [ 0.314819 0.5 0.780911 ] [ 0.87919 0.5 0.459777 ] [ 0.12081 0.5 0.540223 ] [ 0.401334 0.780893 0.171728 ] [ 0.401334 0.219107 0.171728 ] [ 0.598666 0.219107 0.828272 ] [ 0.598666 0.780893 0.828272 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Ca" "Ca" "P" "P" "P" "P" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.98254592 "source-unit" "angstrom" } "b" { "source-value" 5.8122734 "source-unit" "angstrom" } "c" { "source-value" 7.52155247 "source-unit" "angstrom" } "beta" { "source-value" 94.62919182 "source-unit" "degree" } }