{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.682724 0 ] [ 0.5 0.317276 0 ] [ 0 0.182724 0.5 ] [ 0 0.817276 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.236902 0 0.173159 ] [ 0 0.70644 0 ] [ 0.236902 0 0.826841 ] [ 0 0.29356 0 ] [ 0.763098 0 0.826841 ] [ 0.763098 0 0.173159 ] [ 0.736902 0.5 0.673159 ] [ 0.5 0.20644 0.5 ] [ 0.736902 0.5 0.326841 ] [ 0.5 0.79356 0.5 ] [ 0.263098 0.5 0.326841 ] [ 0.263098 0.5 0.673159 ] ] } "species" { "source-value" [ "Sb" "Sb" "S" "S" "S" "S" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.27515059749 "source-unit" "angstrom" } "b" { "source-value" 8.19011263227 "source-unit" "angstrom" } "c" { "source-value" 9.80642006616 "source-unit" "angstrom" } }