{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.123327 0.84882 ] [ 0.5 0.876673 0.15118 ] [ 0.5 0.623327 0.65118 ] [ 0.5 0.376673 0.34882 ] [ 0.5 0.122868 0.581972 ] [ 0.5 0.877132 0.418028 ] [ 0.5 0.622868 0.918028 ] [ 0.5 0.377132 0.081972 ] [ 0 0.276252 0.681499 ] [ 0 0.723748 0.318501 ] [ 0 0.776252 0.818501 ] [ 0 0.223748 0.181499 ] [ 0 0.3893 0.955194 ] [ 0 0.6107 0.044806 ] [ 0 0.8893 0.544806 ] [ 0 0.1107 0.455194 ] [ 0 0.142937 0.033148 ] [ 0 0.857063 0.966852 ] [ 0 0.642937 0.466852 ] [ 0 0.357063 0.533148 ] [ 0 0.024248 0.312365 ] [ 0 0.975752 0.687635 ] [ 0 0.524248 0.187635 ] [ 0 0.475752 0.812365 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "Cr" "Cr" "Cr" "Cr" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.63246289 "source-unit" "angstrom" } "b" { "source-value" 6.04053502 "source-unit" "angstrom" } "c" { "source-value" 11.6795742 "source-unit" "angstrom" } }