{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.254578 0.155183 ] [ 0.75 0.754578 0.344817 ] [ 0.25 0.245422 0.655183 ] [ 0.25 0.745422 0.844817 ] [ 0.25 0.582615 0.104695 ] [ 0.75 0.933155 0.112363 ] [ 0.75 0.433155 0.387637 ] [ 0.25 0.082615 0.395305 ] [ 0.75 0.917385 0.604695 ] [ 0.25 0.566845 0.612363 ] [ 0.25 0.066845 0.887637 ] [ 0.75 0.417385 0.895305 ] [ 0.25 0.381278 0.024931 ] [ 0.25 0.080702 0.070825 ] [ 0.25 0.794841 0.160468 ] [ 0.75 0.528463 0.215421 ] [ 0.75 0.028463 0.284579 ] [ 0.25 0.294841 0.339532 ] [ 0.25 0.580702 0.429175 ] [ 0.25 0.881278 0.475069 ] [ 0.75 0.118722 0.524931 ] [ 0.75 0.419298 0.570825 ] [ 0.75 0.705159 0.660468 ] [ 0.25 0.971537 0.715421 ] [ 0.25 0.471537 0.784579 ] [ 0.75 0.205159 0.839532 ] [ 0.75 0.919298 0.929175 ] [ 0.75 0.618722 0.975069 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 3.03751562 "source-unit" "angstrom" } "b" { "source-value" 9.36473168 "source-unit" "angstrom" } "c" { "source-value" 10.91058309 "source-unit" "angstrom" } }