{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.823205 ] [ 0 0 0.176795 ] [ 0.5 0.5 0.323205 ] [ 0.5 0.5 0.676795 ] [ 0.5 0.5 0.034021 ] [ 0.5 0.5 0.965979 ] [ 0 0 0.534021 ] [ 0 0 0.465979 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "C" "C" "C" "C" "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" 3.75339902 "source-unit" "angstrom" } "c" { "source-value" 18.91523678 "source-unit" "angstrom" } }