{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.411718 0.126834 0.770329 ] [ 0.588282 0.626834 0.729671 ] [ 0.588282 0.873166 0.229671 ] [ 0.411718 0.373166 0.270329 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.808612 0.364935 0.064758 ] [ 0.191388 0.864935 0.435242 ] [ 0.808612 0.135065 0.564758 ] [ 0.191388 0.635065 0.935242 ] [ 0.33143 0.387495 0.56338 ] [ 0.66857 0.887495 0.93662 ] [ 0.66857 0.612505 0.43662 ] [ 0.33143 0.112505 0.06338 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cl" "Cl" "Cl" "Cl" "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" 6.54679277344 "source-unit" "angstrom" } "b" { "source-value" 6.83139605 "source-unit" "angstrom" } "c" { "source-value" 6.7685233497 "source-unit" "angstrom" } "beta" { "source-value" 116.12909568 "source-unit" "degree" } }