{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.260222 0.460438 ] [ 0.75 0.239778 0.960438 ] [ 0.25 0.760222 0.039562 ] [ 0.75 0.739778 0.539562 ] [ 0.25 0.922155 0.784407 ] [ 0.75 0.077845 0.215593 ] [ 0.25 0.422155 0.715593 ] [ 0.75 0.577845 0.284407 ] [ 0.75 0.624479 0.866791 ] [ 0.75 0.124479 0.633209 ] [ 0.25 0.375521 0.133209 ] [ 0.25 0.875521 0.366791 ] [ 0.25 0.484986 0.904126 ] [ 0.75 0.515014 0.095874 ] [ 0.25 0.984986 0.595874 ] [ 0.75 0.015014 0.404126 ] [ 0.25 0.618135 0.427924 ] [ 0.75 0.381865 0.572076 ] [ 0.25 0.118135 0.072076 ] [ 0.75 0.685627 0.722828 ] [ 0.25 0.814373 0.222828 ] [ 0.75 0.185627 0.777172 ] [ 0.25 0.314373 0.277172 ] [ 0.75 0.881865 0.927924 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cd" "Cd" "Cd" "Cd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.55906317 "source-unit" "angstrom" } "b" { "source-value" 9.41543434 "source-unit" "angstrom" } "c" { "source-value" 18.18918618 "source-unit" "angstrom" } }