{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.341017 0.852844 ] [ 0 0.341017 0.147156 ] [ 0.5 0.658983 0.147156 ] [ 0 0.658983 0.852844 ] [ 0 0.841017 0.352844 ] [ 0.5 0.841017 0.647156 ] [ 0 0.158983 0.647156 ] [ 0.5 0.158983 0.352844 ] [ 0.25 0 0 ] [ 0.75 0 0 ] [ 0.75 0.5 0.5 ] [ 0.25 0.5 0.5 ] [ 0.5 0.807244 0.897822 ] [ 0 0.807244 0.102178 ] [ 0.5 0.192756 0.102178 ] [ 0 0.192756 0.897822 ] [ 0 0.307244 0.397822 ] [ 0.5 0.307244 0.602178 ] [ 0 0.692756 0.602178 ] [ 0.5 0.692756 0.397822 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Mn" "Mn" "Mn" "Mn" "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" 6.30391314 "source-unit" "angstrom" } "b" { "source-value" 6.93363159 "source-unit" "angstrom" } "c" { "source-value" 12.72084265 "source-unit" "angstrom" } }