{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.827079 0.682262 ] [ 0.25 0.172921 0.317738 ] [ 0.25 0.327079 0.817738 ] [ 0.75 0.672921 0.182262 ] [ 0.25 0.811215 0.932681 ] [ 0.75 0.188785 0.067319 ] [ 0.75 0.311215 0.567319 ] [ 0.25 0.688785 0.432681 ] [ 0.25 0.921313 0.100482 ] [ 0.75 0.078687 0.899518 ] [ 0.75 0.421313 0.399518 ] [ 0.25 0.578687 0.600482 ] [ 0.25 0.953751 0.782347 ] [ 0.75 0.046249 0.217653 ] [ 0.75 0.453751 0.717653 ] [ 0.25 0.546249 0.282347 ] [ 0.495181 0.824418 0.421186 ] [ 0.995181 0.175582 0.578814 ] [ 0.504819 0.324418 0.078814 ] [ 0.004819 0.675582 0.921186 ] [ 0.504819 0.175582 0.578814 ] [ 0.004819 0.824418 0.421186 ] [ 0.495181 0.675582 0.921186 ] [ 0.995181 0.324418 0.078814 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Ga" "Ga" "Ga" "Ga" "Cl" "Cl" "Cl" "Cl" "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" 7.27929956 "source-unit" "angstrom" } "b" { "source-value" 9.58869936 "source-unit" "angstrom" } "c" { "source-value" 11.43947884 "source-unit" "angstrom" } }