{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnab" } "basis-atom-coordinates" { "source-value" [ [ 0.539201 0.336871 0.827077 ] [ 0.039201 0.163129 0.672923 ] [ 0.960799 0.336871 0.172923 ] [ 0.460799 0.163129 0.327077 ] [ 0.460799 0.663129 0.172923 ] [ 0.960799 0.836871 0.327077 ] [ 0.039201 0.663129 0.827077 ] [ 0.539201 0.836871 0.672923 ] [ 0.75 0.466891 0.5 ] [ 0.25 0.033109 0 ] [ 0.25 0.533109 0.5 ] [ 0.75 0.966891 0 ] [ 0.326583 0.44911 0.370426 ] [ 0.173417 0.44911 0.629574 ] [ 0.826583 0.05089 0.129574 ] [ 0.673417 0.55089 0.629574 ] [ 0.326583 0.94911 0.129574 ] [ 0.826583 0.55089 0.370426 ] [ 0.173417 0.94911 0.870426 ] [ 0.25 0.206262 0 ] [ 0.75 0.793738 0 ] [ 0.25 0.706262 0.5 ] [ 0.75 0.293738 0.5 ] [ 0.673417 0.05089 0.870426 ] [ 0.897182 0.37937 0.878692 ] [ 0.397182 0.12063 0.621308 ] [ 0.602818 0.37937 0.121308 ] [ 0.102818 0.12063 0.378692 ] [ 0.897182 0.87937 0.621308 ] [ 0.397182 0.62063 0.878692 ] [ 0.602818 0.87937 0.378692 ] [ 0.102818 0.62063 0.121308 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.70872248 "source-unit" "angstrom" } "b" { "source-value" 7.54761853 "source-unit" "angstrom" } "c" { "source-value" 7.73786718 "source-unit" "angstrom" } }