{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.613286 0 ] [ 0 0.386714 0 ] [ 0 0.886714 0.5 ] [ 0 0.113286 0.5 ] [ 0.5 0.113286 0 ] [ 0.5 0.886714 0 ] [ 0.5 0.386714 0.5 ] [ 0.5 0.613286 0.5 ] [ 0.1847 0.707486 0.091975 ] [ 0.400849 0 0.135291 ] [ 0.8153 0.707486 0.908025 ] [ 0.1847 0.792514 0.408025 ] [ 0.8153 0.207486 0.591975 ] [ 0.1847 0.292514 0.091975 ] [ 0.8153 0.792514 0.591975 ] [ 0.8153 0.292514 0.908025 ] [ 0.099151 0 0.635291 ] [ 0.599151 0 0.864709 ] [ 0.900849 0 0.364709 ] [ 0.1847 0.207486 0.408025 ] [ 0.6847 0.207486 0.091975 ] [ 0.900849 0.5 0.135291 ] [ 0.3153 0.207486 0.908025 ] [ 0.6847 0.292514 0.408025 ] [ 0.3153 0.707486 0.591975 ] [ 0.6847 0.792514 0.091975 ] [ 0.3153 0.292514 0.591975 ] [ 0.3153 0.792514 0.908025 ] [ 0.599151 0.5 0.635291 ] [ 0.099151 0.5 0.864709 ] [ 0.400849 0.5 0.364709 ] [ 0.6847 0.707486 0.408025 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "B" "B" "B" "B" "B" "B" "B" "B" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.78026645562 "source-unit" "angstrom" } "b" { "source-value" 11.4764300057 "source-unit" "angstrom" } "c" { "source-value" 10.64058537 "source-unit" "angstrom" } }