{ "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 0.76291 0.391172 ] [ 0.5 0.968389 0.143322 ] [ 0 0.031611 0.643322 ] [ 0 0.23709 0.891172 ] [ 0.5 0.031611 0.856678 ] [ 0 0.76291 0.108828 ] [ 0 0.968389 0.356678 ] [ 0.5 0.23709 0.608828 ] [ 0 0.26291 0.391172 ] [ 0 0.468389 0.143322 ] [ 0.5 0.531611 0.643322 ] [ 0.5 0.73709 0.891172 ] [ 0 0.531611 0.856678 ] [ 0.5 0.26291 0.108828 ] [ 0.5 0.468389 0.356678 ] [ 0 0.73709 0.608828 ] [ 0 0 0 ] [ 0 0.1354 0.154582 ] [ 0.5 0.8646 0.654582 ] [ 0.5 0 0.5 ] [ 0 0.8646 0.845418 ] [ 0.5 0.1354 0.345418 ] [ 0.5 0.5 0 ] [ 0.5 0.6354 0.154582 ] [ 0 0.3646 0.654582 ] [ 0 0.5 0.5 ] [ 0.5 0.3646 0.845418 ] [ 0 0.6354 0.345418 ] [ 0.228584 0.889298 0.962028 ] [ 0.25 0.884187 0.75 ] [ 0.271416 0.889298 0.537972 ] [ 0.5 0.781792 0.155902 ] [ 0 0.218208 0.655902 ] [ 0 0.031939 0.854391 ] [ 0.5 0.968061 0.354391 ] [ 0.228584 0.110702 0.037972 ] [ 0.728584 0.889298 0.537972 ] [ 0.25 0.115813 0.25 ] [ 0.75 0.884187 0.75 ] [ 0.271416 0.110702 0.462028 ] [ 0.771416 0.889298 0.962028 ] [ 0 0.781792 0.344098 ] [ 0.5 0.218208 0.844098 ] [ 0 0.968061 0.145609 ] [ 0.5 0.031939 0.645609 ] [ 0.728584 0.110702 0.462028 ] [ 0.75 0.115813 0.25 ] [ 0.771416 0.110702 0.037972 ] [ 0.728584 0.389298 0.962028 ] [ 0.75 0.384187 0.75 ] [ 0.771416 0.389298 0.537972 ] [ 0 0.281792 0.155902 ] [ 0.5 0.718208 0.655902 ] [ 0.5 0.531939 0.854391 ] [ 0 0.468061 0.354391 ] [ 0.728584 0.610702 0.037972 ] [ 0.228584 0.389298 0.537972 ] [ 0.75 0.615813 0.25 ] [ 0.25 0.384187 0.75 ] [ 0.771416 0.610702 0.462028 ] [ 0.271416 0.389298 0.962028 ] [ 0.5 0.281792 0.344098 ] [ 0 0.718208 0.844098 ] [ 0.5 0.468061 0.145609 ] [ 0 0.531939 0.645609 ] [ 0.228584 0.610702 0.462028 ] [ 0.25 0.615813 0.25 ] [ 0.271416 0.610702 0.037972 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.05277087 "source-unit" "angstrom" } "b" { "source-value" 13.60652544 "source-unit" "angstrom" } "c" { "source-value" 14.08963256 "source-unit" "angstrom" } }