{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.743033 0.520808 0.7397 ] [ 0.256967 0.479192 0.2603 ] [ 0.5 0 0.5 ] [ 0.743033 0.979192 0.2397 ] [ 0 0 0 ] [ 0.256967 0.020808 0.7603 ] [ 0.47968 0.807276 0.32766 ] [ 0.73241 0.797772 0.067087 ] [ 0.983863 0.813749 0.831972 ] [ 0.73241 0.702228 0.567087 ] [ 0.983863 0.686251 0.331972 ] [ 0.47968 0.692724 0.82766 ] [ 0.016137 0.313749 0.668028 ] [ 0.52032 0.307276 0.17234 ] [ 0.26759 0.297772 0.432913 ] [ 0.26759 0.202228 0.932913 ] [ 0.52032 0.192724 0.67234 ] [ 0.016137 0.186251 0.168028 ] [ 0.228054 0.804428 0.581971 ] [ 0.228054 0.695572 0.081971 ] [ 0.771946 0.304428 0.918029 ] [ 0.771946 0.195572 0.418029 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.55117898 "source-unit" "angstrom" } "b" { "source-value" 4.65033218 "source-unit" "angstrom" } "c" { "source-value" 10.23625612 "source-unit" "angstrom" } "beta" { "source-value" 95.45016159 "source-unit" "degree" } }