{ "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 0.110085 0.25 ] [ 0 0.889915 0.75 ] [ 0.5 0.610085 0.25 ] [ 0.5 0.389915 0.75 ] [ 0.5 0.866203 0.427471 ] [ 0.5 0.866203 0.072529 ] [ 0.5 0.133797 0.572529 ] [ 0.5 0.133797 0.927471 ] [ 0 0.366203 0.427471 ] [ 0 0.366203 0.072529 ] [ 0 0.633797 0.572529 ] [ 0 0.633797 0.927471 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.954065 0.25 ] [ 0.5 0.762885 0.604045 ] [ 0.5 0.762885 0.895955 ] [ 0.5 0.045935 0.75 ] [ 0.5 0.237115 0.395955 ] [ 0.5 0.237115 0.104045 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.454065 0.25 ] [ 0 0.262885 0.604045 ] [ 0 0.262885 0.895955 ] [ 0 0.545935 0.75 ] [ 0 0.737115 0.395955 ] [ 0 0.737115 0.104045 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.65827439 "source-unit" "angstrom" } "b" { "source-value" 12.09061922 "source-unit" "angstrom" } "c" { "source-value" 11.92853605 "source-unit" "angstrom" } }