{ "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" [ [ 0.172916 0.845844 0.75 ] [ 0.827084 0.154156 0.25 ] [ 0.172916 0.154156 0.75 ] [ 0.827084 0.845844 0.25 ] [ 0.672916 0.345844 0.75 ] [ 0.327084 0.654156 0.25 ] [ 0.672916 0.654156 0.75 ] [ 0.327084 0.345844 0.25 ] [ 0 0 0.5 ] [ 0 0.322586 0 ] [ 0 0.677414 0.5 ] [ 0 0.677414 0 ] [ 0 0 0 ] [ 0 0.322586 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.822586 0 ] [ 0.5 0.177414 0.5 ] [ 0.5 0.177414 0 ] [ 0.5 0.5 0 ] [ 0.5 0.822586 0.5 ] [ 0.330508 0 0.962905 ] [ 0.038393 0.598147 0.75 ] [ 0.961607 0.401853 0.25 ] [ 0.038393 0.401853 0.75 ] [ 0.17241 0.172199 0.089662 ] [ 0.82759 0.827801 0.589662 ] [ 0.17241 0.827801 0.410338 ] [ 0.82759 0.172199 0.910338 ] [ 0.82759 0.827801 0.910338 ] [ 0.17241 0.172199 0.410338 ] [ 0.82759 0.172199 0.589662 ] [ 0.852427 0 0.75 ] [ 0.330508 0 0.537095 ] [ 0.669492 0 0.037095 ] [ 0.17241 0.827801 0.089662 ] [ 0.669492 0 0.462905 ] [ 0.147573 0 0.25 ] [ 0.961607 0.598147 0.25 ] [ 0.830508 0.5 0.962905 ] [ 0.538393 0.098147 0.75 ] [ 0.461607 0.901853 0.25 ] [ 0.538393 0.901853 0.75 ] [ 0.67241 0.672199 0.089662 ] [ 0.32759 0.327801 0.589662 ] [ 0.67241 0.327801 0.410338 ] [ 0.32759 0.672199 0.910338 ] [ 0.32759 0.327801 0.910338 ] [ 0.67241 0.672199 0.410338 ] [ 0.32759 0.672199 0.589662 ] [ 0.352427 0.5 0.75 ] [ 0.830508 0.5 0.537095 ] [ 0.169492 0.5 0.037095 ] [ 0.67241 0.327801 0.089662 ] [ 0.169492 0.5 0.462905 ] [ 0.647573 0.5 0.25 ] [ 0.461607 0.098147 0.25 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" 8.09759270297 "source-unit" "angstrom" } "b" { "source-value" 13.9439522458 "source-unit" "angstrom" } "c" { "source-value" 9.41288862 "source-unit" "angstrom" } }