{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.994981 0.739635 0.058844 ] [ 0.494981 0.760365 0.941156 ] [ 0.505019 0.239635 0.058844 ] [ 0.005019 0.260365 0.941156 ] [ 0.005019 0.260365 0.558844 ] [ 0.505019 0.239635 0.441156 ] [ 0.494981 0.760365 0.558844 ] [ 0.994981 0.739635 0.441156 ] [ 0.84235 0.411445 0.25 ] [ 0.65765 0.911445 0.25 ] [ 0.34235 0.088555 0.75 ] [ 0.15765 0.588555 0.75 ] [ 0.195172 0.45415 0.25 ] [ 0.304828 0.95415 0.25 ] [ 0.06238 0.894718 0.75 ] [ 0.695172 0.04585 0.75 ] [ 0.43762 0.394718 0.75 ] [ 0.804828 0.54585 0.75 ] [ 0.56238 0.605282 0.25 ] [ 0.93762 0.105282 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "Pd" "Pd" "Pd" "Pd" "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" 6.88352405 "source-unit" "angstrom" } "b" { "source-value" 7.84614277 "source-unit" "angstrom" } "c" { "source-value" 9.78954647 "source-unit" "angstrom" } }