{ "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" [ [ 0.979861 0 0.75 ] [ 0 0 0 ] [ 0.020139 0 0.25 ] [ 0 0 0.5 ] [ 0.508589 0 0.865225 ] [ 0.491411 0 0.365225 ] [ 0.508589 0 0.634775 ] [ 0.491411 0 0.134775 ] [ 0.479861 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.520139 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.008589 0.5 0.865225 ] [ 0.991411 0.5 0.365225 ] [ 0.008589 0.5 0.634775 ] [ 0.991411 0.5 0.134775 ] [ 0.305658 0 0.25 ] [ 0.694342 0 0.75 ] [ 0.805658 0.5 0.25 ] [ 0.194342 0.5 0.75 ] [ 0.998978 0.206578 0.877757 ] [ 0.001022 0.206578 0.122243 ] [ 0.001022 0.206578 0.377757 ] [ 0.998978 0.206578 0.622243 ] [ 0.284693 0 0.75 ] [ 0.307166 0 0.998258 ] [ 0.307166 0 0.501742 ] [ 0.692834 0 0.001742 ] [ 0.715307 0 0.25 ] [ 0.692834 0 0.498258 ] [ 0.998978 0.793422 0.877757 ] [ 0.001022 0.793422 0.122243 ] [ 0.001022 0.793422 0.377757 ] [ 0.998978 0.793422 0.622243 ] [ 0.498978 0.706578 0.877757 ] [ 0.501022 0.706578 0.122243 ] [ 0.501022 0.706578 0.377757 ] [ 0.498978 0.706578 0.622243 ] [ 0.784693 0.5 0.75 ] [ 0.807166 0.5 0.998258 ] [ 0.807166 0.5 0.501742 ] [ 0.192834 0.5 0.001742 ] [ 0.215307 0.5 0.25 ] [ 0.192834 0.5 0.498258 ] [ 0.498978 0.293422 0.877757 ] [ 0.501022 0.293422 0.122243 ] [ 0.501022 0.293422 0.377757 ] [ 0.498978 0.293422 0.622243 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.83623959 "source-unit" "angstrom" } "b" { "source-value" 6.90080746 "source-unit" "angstrom" } "c" { "source-value" 12.71144049 "source-unit" "angstrom" } }