{ "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" [ [ 0.229241 0.62147 0.988618 ] [ 0.270759 0.12147 0.011382 ] [ 0.770759 0.37853 0.011382 ] [ 0.729241 0.87853 0.988618 ] [ 0.005968 0.640527 0.301347 ] [ 0.494032 0.140527 0.698653 ] [ 0.994032 0.359473 0.698653 ] [ 0.505968 0.859473 0.301347 ] [ 0.370153 0.593102 0.684466 ] [ 0.129847 0.093102 0.315534 ] [ 0.629847 0.406898 0.315534 ] [ 0.870153 0.906898 0.684466 ] [ 0.944867 0.638662 0.121901 ] [ 0.555133 0.138662 0.878099 ] [ 0.055133 0.361338 0.878099 ] [ 0.444867 0.861338 0.121901 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "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" 5.67381311957 "source-unit" "angstrom" } "b" { "source-value" 6.82727539 "source-unit" "angstrom" } "c" { "source-value" 6.00858560602 "source-unit" "angstrom" } "beta" { "source-value" 114.375928955 "source-unit" "degree" } }