{ "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" [ [ 0.5 0 0 ] [ 0.832245 0 0.843957 ] [ 0.5 0 0.5 ] [ 0.842434 0 0.319184 ] [ 0.157566 0 0.680816 ] [ 0.167755 0 0.156043 ] [ 0 0.5 0 ] [ 0.332245 0.5 0.843957 ] [ 0 0.5 0.5 ] [ 0.342434 0.5 0.319184 ] [ 0.657566 0.5 0.680816 ] [ 0.667755 0.5 0.156043 ] [ 0.33097 0.807073 0.833086 ] [ 0 0.804643 0.5 ] [ 0.944366 0 0.133216 ] [ 0.603089 0 0.788446 ] [ 0.396911 0 0.211554 ] [ 0.055634 0 0.866784 ] [ 0 0.195357 0.5 ] [ 0.33097 0.192927 0.833086 ] [ 0.16903 0.692927 0.166914 ] [ 0.16903 0.307073 0.166914 ] [ 0.83097 0.307073 0.833086 ] [ 0.5 0.304643 0.5 ] [ 0.444366 0.5 0.133216 ] [ 0.103089 0.5 0.788446 ] [ 0.896911 0.5 0.211554 ] [ 0.555634 0.5 0.866784 ] [ 0.5 0.695357 0.5 ] [ 0.83097 0.692927 0.833086 ] [ 0.66903 0.192927 0.166914 ] [ 0.66903 0.807073 0.166914 ] [ 0.262888 0 0.466747 ] [ 0.737112 0 0.533253 ] [ 0.762888 0.5 0.466747 ] [ 0.237112 0.5 0.533253 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.99363633 "source-unit" "angstrom" } "b" { "source-value" 6.41348003 "source-unit" "angstrom" } "c" { "source-value" 7.36576888 "source-unit" "angstrom" } "beta" { "source-value" 113.80129298 "source-unit" "degree" } }