{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.248811 0.75 ] [ 0.5 0.751189 0.25 ] [ 0 0.748811 0.75 ] [ 0 0.251189 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.97254 0.75 ] [ 0.5 0.02746 0.25 ] [ 0 0.47254 0.75 ] [ 0 0.52746 0.25 ] [ 0.5 0.867029 0.565905 ] [ 0.5 0.132971 0.434095 ] [ 0 0.928433 0.25 ] [ 0 0.071567 0.75 ] [ 0.5 0.867029 0.934095 ] [ 0.5 0.132971 0.065905 ] [ 0 0.367029 0.565905 ] [ 0 0.632971 0.434095 ] [ 0.5 0.428433 0.25 ] [ 0.5 0.571567 0.75 ] [ 0 0.367029 0.934095 ] [ 0 0.632971 0.065905 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Gd" "Gd" "Gd" "Gd" "Cu" "Cu" "Cu" "Cu" "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" 4.21554982 "source-unit" "angstrom" } "b" { "source-value" 14.12788938 "source-unit" "angstrom" } "c" { "source-value" 10.77255229 "source-unit" "angstrom" } }