{ "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" [ [ 0.5 0.862573 0.25 ] [ 0.5 0.137427 0.75 ] [ 0 0.362573 0.25 ] [ 0 0.637427 0.75 ] [ 0 0.094975 0.25 ] [ 0 0.905025 0.75 ] [ 0.5 0.594975 0.25 ] [ 0.5 0.405025 0.75 ] [ 0 0.188887 0.490378 ] [ 0 0.811113 0.509622 ] [ 0 0.188887 0.009622 ] [ 0 0.811113 0.990378 ] [ 0.5 0.081036 0.25 ] [ 0.5 0.918964 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.688887 0.490378 ] [ 0.5 0.311113 0.509622 ] [ 0.5 0.688887 0.009622 ] [ 0.5 0.311113 0.990378 ] [ 0 0.581036 0.25 ] [ 0 0.418964 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.2000171 "source-unit" "angstrom" } "b" { "source-value" 13.7752013 "source-unit" "angstrom" } "c" { "source-value" 5.70762147 "source-unit" "angstrom" } }