{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.584096 0.81116 ] [ 0.25 0.915904 0.31116 ] [ 0.75 0.415904 0.18884 ] [ 0.75 0.084096 0.68884 ] [ 0.75 0.13839 0.101711 ] [ 0.75 0.149738 0.269028 ] [ 0.75 0.350262 0.769028 ] [ 0.75 0.36161 0.601711 ] [ 0.25 0.850262 0.730972 ] [ 0.25 0.86161 0.898289 ] [ 0.25 0.649738 0.230972 ] [ 0.25 0.63839 0.398289 ] [ 0.25 0.304201 0.923268 ] [ 0.25 0.195799 0.423268 ] [ 0.75 0.695799 0.076732 ] [ 0.75 0.804201 0.576732 ] [ 0.25 0.430747 0.786716 ] [ 0.25 0.069253 0.286716 ] [ 0.75 0.569253 0.213284 ] [ 0.75 0.930747 0.713284 ] [ 0.25 0.432144 0.040993 ] [ 0.25 0.067856 0.540993 ] [ 0.75 0.567856 0.959007 ] [ 0.75 0.932144 0.459007 ] [ 0.060544 0.188252 0.914222 ] [ 0.439456 0.311748 0.414222 ] [ 0.560544 0.811748 0.085778 ] [ 0.939456 0.688252 0.585778 ] [ 0.939456 0.811748 0.085778 ] [ 0.560544 0.688252 0.585778 ] [ 0.439456 0.188252 0.914222 ] [ 0.060544 0.311748 0.414222 ] [ 0.75 0.223176 0.182618 ] [ 0.75 0.276824 0.682618 ] [ 0.25 0.776824 0.817382 ] [ 0.25 0.723176 0.317382 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 6.24605266 "source-unit" "angstrom" } "b" { "source-value" 7.01598658 "source-unit" "angstrom" } "c" { "source-value" 9.53036113 "source-unit" "angstrom" } }