{ "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" [ [ 0.25 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.018641 0.5 0.264056 ] [ 0.037196 0 0.240913 ] [ 0.481359 0 0.735944 ] [ 0.462804 0.5 0.759087 ] [ 0.75 0.25 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.518641 0 0.264056 ] [ 0.537196 0.5 0.240913 ] [ 0.981359 0.5 0.735944 ] [ 0.962804 0 0.759087 ] [ 0.25 0.75 0.5 ] [ 0.25 0.75 0 ] [ 0.396384 0.247663 0.643432 ] [ 0.603616 0.247663 0.356568 ] [ 0.157268 0 0.09249 ] [ 0.342732 0.5 0.90751 ] [ 0.896384 0.252337 0.643432 ] [ 0.103616 0.252337 0.356568 ] [ 0.896384 0.747663 0.643432 ] [ 0.103616 0.747663 0.356568 ] [ 0.657268 0.5 0.09249 ] [ 0.842732 0 0.90751 ] [ 0.396384 0.752337 0.643432 ] [ 0.603616 0.752337 0.356568 ] [ 0.415928 0.246867 0.162888 ] [ 0.584072 0.246867 0.837112 ] [ 0.157666 0 0.597927 ] [ 0.141064 0.5 0.101654 ] [ 0.154268 0.5 0.602661 ] [ 0.342334 0.5 0.402073 ] [ 0.345732 0 0.397339 ] [ 0.358936 0 0.898346 ] [ 0.915928 0.253133 0.162888 ] [ 0.084072 0.253133 0.837112 ] [ 0.915928 0.746867 0.162888 ] [ 0.084072 0.746867 0.837112 ] [ 0.657666 0.5 0.597927 ] [ 0.641064 0 0.101654 ] [ 0.654268 0 0.602661 ] [ 0.842334 0 0.402073 ] [ 0.845732 0.5 0.397339 ] [ 0.858936 0.5 0.898346 ] [ 0.415928 0.753133 0.162888 ] [ 0.584072 0.753133 0.837112 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.95888687 "source-unit" "angstrom" } "b" { "source-value" 6.25962118 "source-unit" "angstrom" } "c" { "source-value" 9.2952633 "source-unit" "angstrom" } "beta" { "source-value" 91.68743166 "source-unit" "degree" } }