{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.321597 0 0.843646 ] [ 0.666193 0 0.685542 ] [ 0.333807 0 0.314458 ] [ 0.678403 0 0.156354 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.821597 0.5 0.843646 ] [ 0.166193 0.5 0.685542 ] [ 0.833807 0.5 0.314458 ] [ 0.178403 0.5 0.156354 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.776609 0 0.969201 ] [ 0.223391 0 0.030799 ] [ 0.276609 0.5 0.969201 ] [ 0.723391 0.5 0.030799 ] [ 0.168205 0.801225 0.661557 ] [ 0.831795 0.801225 0.338443 ] [ 0.105542 0 0.304864 ] [ 0.431268 0 0.630266 ] [ 0.568732 0 0.369734 ] [ 0.894458 0 0.695136 ] [ 0.831795 0.198775 0.338443 ] [ 0.168205 0.198775 0.661557 ] [ 0 0.691908 0 ] [ 0 0.308092 0 ] [ 0.668205 0.301225 0.661557 ] [ 0.331795 0.301225 0.338443 ] [ 0.605542 0.5 0.304864 ] [ 0.931268 0.5 0.630266 ] [ 0.068732 0.5 0.369734 ] [ 0.394458 0.5 0.695136 ] [ 0.331795 0.698775 0.338443 ] [ 0.668205 0.698775 0.661557 ] [ 0.5 0.191908 0 ] [ 0.5 0.808092 0 ] ] } "species" { "source-value" [ "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.19029065 "source-unit" "angstrom" } "b" { "source-value" 6.96921861 "source-unit" "angstrom" } "c" { "source-value" 7.46106661 "source-unit" "angstrom" } "beta" { "source-value" 111.62469891 "source-unit" "degree" } }