{ "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" [ [ 0.524279 0.91905 0.243858 ] [ 0.975721 0.41905 0.256142 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.475721 0.08095 0.756142 ] [ 0.024279 0.58095 0.743858 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.370643 0.5494 0.270055 ] [ 0.203622 0.32328 0.563118 ] [ 0.296378 0.82328 0.936882 ] [ 0.796378 0.67672 0.436882 ] [ 0.841661 0.712087 0.069753 ] [ 0.658339 0.212087 0.430247 ] [ 0.158339 0.287913 0.930247 ] [ 0.341661 0.787913 0.569753 ] [ 0.629357 0.4506 0.729945 ] [ 0.870643 0.9506 0.770055 ] [ 0.703622 0.17672 0.063118 ] [ 0.129357 0.0494 0.229945 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Ti" "Ti" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.76136325409 "source-unit" "angstrom" } "b" { "source-value" 7.12282672 "source-unit" "angstrom" } "c" { "source-value" 9.92561020624 "source-unit" "angstrom" } "beta" { "source-value" 90.1372166158 "source-unit" "degree" } }