{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.244302 0.25 ] [ 0.5 0.755698 0.75 ] [ 0 0.744302 0.25 ] [ 0 0.255698 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.969611 0.25 ] [ 0.5 0.030389 0.75 ] [ 0 0.469611 0.25 ] [ 0 0.530389 0.75 ] [ 0.5 0.12378 0.930746 ] [ 0.5 0.87622 0.069254 ] [ 0 0.935659 0.75 ] [ 0 0.064341 0.25 ] [ 0.5 0.87622 0.430746 ] [ 0.5 0.12378 0.569254 ] [ 0 0.62378 0.930746 ] [ 0 0.37622 0.069254 ] [ 0.5 0.435659 0.75 ] [ 0.5 0.564341 0.25 ] [ 0 0.37622 0.430746 ] [ 0 0.62378 0.569254 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Th" "Th" "Th" "Th" "Cu" "Cu" "Cu" "Cu" "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" 4.09134963 "source-unit" "angstrom" } "b" { "source-value" 14.12261374 "source-unit" "angstrom" } "c" { "source-value" 10.5879739 "source-unit" "angstrom" } }