{ "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 0.757302 0.879184 ] [ 0 0.242698 0.120816 ] [ 0.5 0.242698 0.379184 ] [ 0.5 0.757302 0.620816 ] [ 0.5 0.960673 0.86033 ] [ 0.5 0.039327 0.13967 ] [ 0 0.960673 0.63967 ] [ 0 0.039327 0.36033 ] [ 0.5 0.257302 0.879184 ] [ 0.5 0.742698 0.120816 ] [ 0 0.742698 0.379184 ] [ 0 0.257302 0.620816 ] [ 0 0.460673 0.86033 ] [ 0 0.539327 0.13967 ] [ 0.5 0.460673 0.63967 ] [ 0.5 0.539327 0.36033 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.120462 0.850447 ] [ 0 0.879538 0.149553 ] [ 0.5 0.879538 0.350447 ] [ 0.5 0.120462 0.649553 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.620462 0.850447 ] [ 0.5 0.379538 0.149553 ] [ 0 0.379538 0.350447 ] [ 0 0.620462 0.649553 ] [ 0.25 0.102163 0.75 ] [ 0.25 0.897837 0.25 ] [ 0.75 0.897837 0.25 ] [ 0.75 0.102163 0.75 ] [ 0 0.768557 0.664478 ] [ 0 0.231443 0.335522 ] [ 0.5 0.231443 0.164478 ] [ 0.5 0.768557 0.835522 ] [ 0.271627 0.887387 0.466058 ] [ 0.271627 0.112613 0.533942 ] [ 0.228373 0.112613 0.966058 ] [ 0.228373 0.887387 0.033942 ] [ 0.728373 0.112613 0.533942 ] [ 0.728373 0.887387 0.466058 ] [ 0 0.95979 0.85301 ] [ 0 0.04021 0.14699 ] [ 0.5 0.04021 0.35301 ] [ 0.5 0.95979 0.64699 ] [ 0.771627 0.112613 0.966058 ] [ 0.771627 0.887387 0.033942 ] [ 0.75 0.602163 0.75 ] [ 0.75 0.397837 0.25 ] [ 0.25 0.397837 0.25 ] [ 0.25 0.602163 0.75 ] [ 0.5 0.268557 0.664478 ] [ 0.5 0.731443 0.335522 ] [ 0 0.731443 0.164478 ] [ 0 0.268557 0.835522 ] [ 0.771627 0.387387 0.466058 ] [ 0.771627 0.612613 0.533942 ] [ 0.728373 0.612613 0.966058 ] [ 0.728373 0.387387 0.033942 ] [ 0.228373 0.612613 0.533942 ] [ 0.228373 0.387387 0.466058 ] [ 0.5 0.45979 0.85301 ] [ 0.5 0.54021 0.14699 ] [ 0 0.54021 0.35301 ] [ 0 0.45979 0.64699 ] [ 0.271627 0.612613 0.966058 ] [ 0.271627 0.387387 0.033942 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "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" 5.83852016 "source-unit" "angstrom" } "b" { "source-value" 13.40737916 "source-unit" "angstrom" } "c" { "source-value" 13.51752349 "source-unit" "angstrom" } }