{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0.75 0.206493 0.75 ] [ 0.25 0.793507 0.25 ] [ 0.75 0.75239 0.75 ] [ 0.25 0.24761 0.25 ] [ 0.75 0.39106 0.44281 ] [ 0.25 0.60894 0.55719 ] [ 0.75 0.39106 0.05719 ] [ 0.25 0.60894 0.94281 ] [ 0.75 0.848843 0.25 ] [ 0.25 0.151157 0.75 ] [ 0.75 0.008758 0.886357 ] [ 0.25 0.991242 0.113643 ] [ 0.75 0.008758 0.613643 ] [ 0.25 0.991242 0.386357 ] [ 0.961375 0.245338 0.415916 ] [ 0.461375 0.754662 0.584084 ] [ 0.538625 0.245338 0.084084 ] [ 0.038625 0.754662 0.915916 ] [ 0.038625 0.754662 0.584084 ] [ 0.538625 0.245338 0.415916 ] [ 0.461375 0.754662 0.915916 ] [ 0.961375 0.245338 0.084084 ] [ 0.75 0.412364 0.882065 ] [ 0.25 0.587636 0.117935 ] [ 0.75 0.412364 0.617935 ] [ 0.25 0.587636 0.382065 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Se" "Se" "Se" "Se" "Cl" "Cl" "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" 6.42135639 "source-unit" "angstrom" } "b" { "source-value" 7.32124977 "source-unit" "angstrom" } "c" { "source-value" 9.75914609 "source-unit" "angstrom" } }