{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Im3" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0 0.740889 0.759405 ] [ 0 0.259111 0.759405 ] [ 0 0.740889 0.240595 ] [ 0.259111 0.240595 0 ] [ 0.240595 0 0.259111 ] [ 0.759405 0 0.740889 ] [ 0.259111 0.759405 0 ] [ 0.240595 0 0.740889 ] [ 0 0.259111 0.240595 ] [ 0.740889 0.240595 0 ] [ 0.759405 0 0.259111 ] [ 0.740889 0.759405 0 ] [ 0.5 0.240889 0.259405 ] [ 0.5 0.759111 0.259405 ] [ 0.5 0.240889 0.740595 ] [ 0.759111 0.740595 0.5 ] [ 0.740595 0.5 0.759111 ] [ 0.259405 0.5 0.240889 ] [ 0.759111 0.259405 0.5 ] [ 0.740595 0.5 0.240889 ] [ 0.5 0.759111 0.740595 ] [ 0.240889 0.740595 0.5 ] [ 0.259405 0.5 0.759111 ] [ 0.240889 0.259405 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.21751633372 "source-unit" "angstrom" } }