{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbna" } "basis-atom-coordinates" { "source-value" [ [ 0.606275 0.105106 0.847114 ] [ 0.955018 0.75 0 ] [ 0.455018 0.75 0.5 ] [ 0.106275 0.105106 0.652886 ] [ 0.893725 0.894894 0.347114 ] [ 0.544982 0.25 0.5 ] [ 0.393725 0.605106 0.847114 ] [ 0.044982 0.25 0 ] [ 0.393725 0.894894 0.152886 ] [ 0.606275 0.394894 0.152886 ] [ 0.106275 0.394894 0.347114 ] [ 0.893725 0.605106 0.652886 ] [ 0.752789 0.031424 0.112084 ] [ 0.747211 0.531424 0.387916 ] [ 0.252789 0.031424 0.387916 ] [ 0.747211 0.968576 0.612084 ] [ 0.752789 0.468576 0.887916 ] [ 0.252789 0.468576 0.612084 ] [ 0.247211 0.968576 0.887916 ] [ 0.247211 0.531424 0.112084 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.21358054 "source-unit" "angstrom" } "b" { "source-value" 6.36201387 "source-unit" "angstrom" } "c" { "source-value" 8.97381319 "source-unit" "angstrom" } }