{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.1066 0.75 ] [ 0.5 0.8934 0.25 ] [ 0 0.6066 0.75 ] [ 0 0.3934 0.25 ] [ 0 0.957528 0.75 ] [ 0 0.042472 0.25 ] [ 0 0.750301 0.25 ] [ 0 0.249699 0.75 ] [ 0.5 0.457528 0.75 ] [ 0.5 0.542472 0.25 ] [ 0.5 0.250301 0.25 ] [ 0.5 0.749699 0.75 ] [ 0 0.186136 0.25 ] [ 0 0.813864 0.75 ] [ 0.5 0.686136 0.25 ] [ 0.5 0.313864 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.95780954 "source-unit" "angstrom" } "b" { "source-value" 18.79660535 "source-unit" "angstrom" } "c" { "source-value" 4.98560857 "source-unit" "angstrom" } }