{ "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 0.521524 0.75 ] [ 0 0.478476 0.25 ] [ 0.5 0.021524 0.75 ] [ 0.5 0.978476 0.25 ] [ 0.797158 0.799577 0.75 ] [ 0.202842 0.200423 0.25 ] [ 0.797158 0.200423 0.25 ] [ 0.202842 0.799577 0.75 ] [ 0 0.290898 0.98253 ] [ 0 0.709102 0.48253 ] [ 0 0.709102 0.01747 ] [ 0 0.290898 0.51747 ] [ 0.211848 0 0 ] [ 0.788152 0 0.5 ] [ 0.788152 0 0 ] [ 0.211848 0 0.5 ] [ 0 0.084773 0.75 ] [ 0 0.915227 0.25 ] [ 0.297158 0.299577 0.75 ] [ 0.702842 0.700423 0.25 ] [ 0.297158 0.700423 0.25 ] [ 0.702842 0.299577 0.75 ] [ 0.5 0.790898 0.98253 ] [ 0.5 0.209102 0.48253 ] [ 0.5 0.209102 0.01747 ] [ 0.5 0.790898 0.51747 ] [ 0.711848 0.5 0 ] [ 0.288152 0.5 0.5 ] [ 0.288152 0.5 0 ] [ 0.711848 0.5 0.5 ] [ 0.5 0.584773 0.75 ] [ 0.5 0.415227 0.25 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.4482994157 "source-unit" "angstrom" } "b" { "source-value" 10.1949418622 "source-unit" "angstrom" } "c" { "source-value" 9.43415842 "source-unit" "angstrom" } }