{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibca" } "basis-atom-coordinates" { "source-value" [ [ 0.010762 0.55756 0.846282 ] [ 0.489238 0.05756 0.846282 ] [ 0.510762 0.55756 0.653718 ] [ 0.510762 0.44244 0.846282 ] [ 0.989238 0.94244 0.846282 ] [ 0.010762 0.44244 0.653718 ] [ 0.989238 0.05756 0.653718 ] [ 0.489238 0.94244 0.653718 ] [ 0.510762 0.05756 0.346282 ] [ 0.989238 0.55756 0.346282 ] [ 0.010762 0.05756 0.153718 ] [ 0.010762 0.94244 0.346282 ] [ 0.489238 0.44244 0.346282 ] [ 0.510762 0.94244 0.153718 ] [ 0.489238 0.55756 0.153718 ] [ 0.989238 0.44244 0.153718 ] [ 0.75 0.678455 0 ] [ 0.75 0.821545 0.5 ] [ 0.25 0.678455 0.5 ] [ 0.25 0.821545 0 ] [ 0.25 0.178455 0.5 ] [ 0.25 0.321545 0 ] [ 0.75 0.178455 0 ] [ 0.75 0.321545 0.5 ] [ 0 0.75 0.675694 ] [ 0.5 0.75 0.324306 ] [ 0.5 0.75 0.824306 ] [ 0 0.75 0.175694 ] [ 0.5 0.25 0.175694 ] [ 0 0.25 0.824306 ] [ 0 0.25 0.324306 ] [ 0.5 0.25 0.675694 ] [ 0.25 0.568398 0 ] [ 0.75 0.931602 0 ] [ 0.75 0.568398 0.5 ] [ 0.25 0.931602 0.5 ] [ 0.75 0.068398 0.5 ] [ 0.25 0.431602 0.5 ] [ 0.25 0.068398 0 ] [ 0.75 0.431602 0 ] [ 0.239191 0.991174 0.932138 ] [ 0.042141 0.129002 0.770049 ] [ 0.260809 0.491174 0.932138 ] [ 0.572868 0.649356 0.507082 ] [ 0.739191 0.991174 0.567862 ] [ 0.427132 0.649356 0.007082 ] [ 0.072868 0.850644 0.492918 ] [ 0.957859 0.629002 0.729951 ] [ 0.285788 0.774344 0.881242 ] [ 0.714212 0.774344 0.381242 ] [ 0.457859 0.370998 0.729951 ] [ 0.927132 0.850644 0.992918 ] [ 0.239191 0.008826 0.567862 ] [ 0.714212 0.725656 0.881242 ] [ 0.214212 0.725656 0.618758 ] [ 0.427132 0.850644 0.507082 ] [ 0.285788 0.725656 0.381242 ] [ 0.760809 0.491174 0.567862 ] [ 0.542141 0.870998 0.770049 ] [ 0.457859 0.629002 0.770049 ] [ 0.072868 0.649356 0.992918 ] [ 0.760809 0.508826 0.932138 ] [ 0.957859 0.370998 0.770049 ] [ 0.927132 0.649356 0.492918 ] [ 0.785788 0.774344 0.618758 ] [ 0.739191 0.008826 0.932138 ] [ 0.260809 0.508826 0.567862 ] [ 0.042141 0.870998 0.729951 ] [ 0.572868 0.850644 0.007082 ] [ 0.785788 0.725656 0.118758 ] [ 0.214212 0.774344 0.118758 ] [ 0.542141 0.129002 0.729951 ] [ 0.739191 0.491174 0.432138 ] [ 0.542141 0.629002 0.270049 ] [ 0.760809 0.991174 0.432138 ] [ 0.072868 0.149356 0.007082 ] [ 0.239191 0.491174 0.067862 ] [ 0.927132 0.149356 0.507082 ] [ 0.572868 0.350644 0.992918 ] [ 0.457859 0.129002 0.229951 ] [ 0.785788 0.274344 0.381242 ] [ 0.214212 0.274344 0.881242 ] [ 0.957859 0.870998 0.229951 ] [ 0.427132 0.350644 0.492918 ] [ 0.739191 0.508826 0.067862 ] [ 0.214212 0.225656 0.381242 ] [ 0.714212 0.225656 0.118758 ] [ 0.927132 0.350644 0.007082 ] [ 0.785788 0.225656 0.881242 ] [ 0.260809 0.991174 0.067862 ] [ 0.042141 0.370998 0.270049 ] [ 0.957859 0.129002 0.270049 ] [ 0.572868 0.149356 0.492918 ] [ 0.260809 0.008826 0.432138 ] [ 0.457859 0.870998 0.270049 ] [ 0.427132 0.149356 0.992918 ] [ 0.285788 0.274344 0.118758 ] [ 0.239191 0.508826 0.432138 ] [ 0.760809 0.008826 0.067862 ] [ 0.542141 0.370998 0.229951 ] [ 0.072868 0.350644 0.507082 ] [ 0.285788 0.225656 0.618758 ] [ 0.714212 0.274344 0.618758 ] [ 0.042141 0.629002 0.229951 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 6.82351260109 "source-unit" "angstrom" } "b" { "source-value" 12.0562999828 "source-unit" "angstrom" } "c" { "source-value" 18.1707763193 "source-unit" "angstrom" } }