{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.4818 0.829681 ] [ 0.75 0.5182 0.170319 ] [ 0.25 0.9818 0.670319 ] [ 0.75 0.0182 0.329681 ] [ 0.25 0.130229 0.078774 ] [ 0.75 0.869771 0.921226 ] [ 0.25 0.630229 0.421226 ] [ 0.75 0.369771 0.578774 ] [ 0.25 0.230531 0.424346 ] [ 0.25 0.730531 0.075654 ] [ 0.75 0.269469 0.924346 ] [ 0.75 0.769469 0.575654 ] [ 0.995098 0.823809 0.14624 ] [ 0.495098 0.176191 0.85376 ] [ 0.504902 0.323809 0.35376 ] [ 0.004902 0.676191 0.64624 ] [ 0.995098 0.323809 0.35376 ] [ 0.004902 0.176191 0.85376 ] [ 0.495098 0.676191 0.64624 ] [ 0.504902 0.823809 0.14624 ] [ 0.75 0.004254 0.593114 ] [ 0.25 0.995746 0.406886 ] [ 0.75 0.504254 0.906886 ] [ 0.25 0.495746 0.093114 ] [ 0.75 0.690203 0.412709 ] [ 0.25 0.309797 0.587291 ] [ 0.75 0.190203 0.087291 ] [ 0.25 0.809797 0.912709 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.82581001 "source-unit" "angstrom" } "b" { "source-value" 8.99828107 "source-unit" "angstrom" } "c" { "source-value" 12.4097195 "source-unit" "angstrom" } }