{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.25 0.75 0.25 ] [ 0.460124 0.81194 0.868182 ] [ 0.960124 0.18806 0.131818 ] [ 0.539876 0.31194 0.631818 ] [ 0.539876 0.18806 0.868182 ] [ 0.039876 0.68806 0.631818 ] [ 0.539876 0.31194 0.368182 ] [ 0.960124 0.18806 0.868182 ] [ 0.960124 0.31194 0.631818 ] [ 0.25 0.098623 0 ] [ 0.25 0.401377 0.5 ] [ 0.25 0.520846 0.844163 ] [ 0.25 0.979154 0.655837 ] [ 0.75 0.020846 0.655837 ] [ 0.75 0.479154 0.844163 ] [ 0.960124 0.31194 0.368182 ] [ 0.460124 0.68806 0.631818 ] [ 0.039876 0.81194 0.131818 ] [ 0.039876 0.68806 0.368182 ] [ 0.539876 0.18806 0.131818 ] [ 0.039876 0.81194 0.868182 ] [ 0.460124 0.68806 0.368182 ] [ 0.460124 0.81194 0.131818 ] [ 0.75 0.598623 0.5 ] [ 0.75 0.901377 0 ] [ 0.75 0.020846 0.344163 ] [ 0.75 0.479154 0.155837 ] [ 0.25 0.520846 0.155837 ] [ 0.25 0.979154 0.344163 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.4048147436 "source-unit" "angstrom" } "b" { "source-value" 7.56054817808 "source-unit" "angstrom" } "c" { "source-value" 10.34738136 "source-unit" "angstrom" } }