{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.625 ] [ 0 0.25 0.125 ] [ 0 0.75 0.375 ] [ 0.375 0 0.75 ] [ 0.125 0 0.25 ] [ 0.25 0.125 0 ] [ 0.75 0.375 0 ] [ 0 0.75 0.875 ] [ 0.625 0 0.25 ] [ 0.875 0 0.75 ] [ 0.75 0.875 0 ] [ 0.25 0.625 0 ] [ 0.5 0.75 0.125 ] [ 0.5 0.75 0.625 ] [ 0.5 0.25 0.875 ] [ 0.875 0.5 0.25 ] [ 0.625 0.5 0.75 ] [ 0.75 0.625 0.5 ] [ 0.25 0.875 0.5 ] [ 0.5 0.25 0.375 ] [ 0.125 0.5 0.75 ] [ 0.375 0.5 0.25 ] [ 0.25 0.375 0.5 ] [ 0.75 0.125 0.5 ] [ 0 0.75 0.125 ] [ 0.5 0.25 0.125 ] [ 0.125 0.5 0.25 ] [ 0.875 0 0.25 ] [ 0.5 0.75 0.875 ] [ 0.25 0.875 0 ] [ 0.25 0.125 0.5 ] [ 0.75 0.875 0.5 ] [ 0.125 0 0.75 ] [ 0.75 0.125 0 ] [ 0 0.25 0.875 ] [ 0.875 0.5 0.75 ] [ 0.5 0.25 0.625 ] [ 0 0.75 0.625 ] [ 0.625 0 0.75 ] [ 0.375 0.5 0.75 ] [ 0 0.25 0.375 ] [ 0.75 0.375 0.5 ] [ 0.75 0.625 0 ] [ 0.25 0.375 0 ] [ 0.625 0.5 0.25 ] [ 0.25 0.625 0.5 ] [ 0.5 0.75 0.375 ] [ 0.375 0 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0.5 0.5 0.5 ] [ 0.224188 0.606707 0.200504 ] [ 0.106707 0.299496 0.775812 ] [ 0.200504 0.775812 0.893293 ] [ 0.724188 0.893293 0.799496 ] [ 0.025812 0.049496 0.643293 ] [ 0.893293 0.799496 0.724188 ] [ 0.974188 0.450504 0.643293 ] [ 0.799496 0.724188 0.893293 ] [ 0.474188 0.049496 0.356707 ] [ 0.950504 0.856707 0.025812 ] [ 0.856707 0.025812 0.950504 ] [ 0.643293 0.025812 0.049496 ] [ 0.450504 0.643293 0.974188 ] [ 0.356707 0.474188 0.049496 ] [ 0.049496 0.643293 0.025812 ] [ 0.643293 0.974188 0.450504 ] [ 0.049496 0.356707 0.474188 ] [ 0.775812 0.106707 0.299496 ] [ 0.775812 0.893293 0.200504 ] [ 0.525812 0.950504 0.643293 ] [ 0.893293 0.200504 0.775812 ] [ 0.200504 0.224188 0.606707 ] [ 0.299496 0.775812 0.106707 ] [ 0.025812 0.950504 0.856707 ] [ 0.775812 0.393293 0.799496 ] [ 0.893293 0.700504 0.224188 ] [ 0.799496 0.224188 0.106707 ] [ 0.275812 0.106707 0.200504 ] [ 0.974188 0.950504 0.356707 ] [ 0.106707 0.200504 0.275812 ] [ 0.025812 0.549496 0.356707 ] [ 0.200504 0.275812 0.106707 ] [ 0.974188 0.049496 0.143293 ] [ 0.700504 0.224188 0.893293 ] [ 0.799496 0.775812 0.393293 ] [ 0.393293 0.799496 0.775812 ] [ 0.106707 0.799496 0.224188 ] [ 0.224188 0.106707 0.799496 ] [ 0.224188 0.893293 0.700504 ] [ 0.950504 0.643293 0.525812 ] [ 0.356707 0.025812 0.549496 ] [ 0.950504 0.356707 0.974188 ] [ 0.643293 0.525812 0.950504 ] [ 0.549496 0.356707 0.025812 ] [ 0.356707 0.974188 0.950504 ] [ 0.143293 0.974188 0.049496 ] [ 0.049496 0.143293 0.974188 ] [ 0.606707 0.200504 0.224188 ] [ 0.724188 0.106707 0.700504 ] [ 0.606707 0.799496 0.275812 ] [ 0.700504 0.275812 0.393293 ] [ 0.224188 0.393293 0.299496 ] [ 0.525812 0.549496 0.143293 ] [ 0.393293 0.299496 0.224188 ] [ 0.474188 0.950504 0.143293 ] [ 0.299496 0.224188 0.393293 ] [ 0.974188 0.549496 0.856707 ] [ 0.450504 0.356707 0.525812 ] [ 0.356707 0.525812 0.450504 ] [ 0.143293 0.525812 0.549496 ] [ 0.950504 0.143293 0.474188 ] [ 0.856707 0.974188 0.549496 ] [ 0.549496 0.143293 0.525812 ] [ 0.143293 0.474188 0.950504 ] [ 0.549496 0.856707 0.974188 ] [ 0.275812 0.606707 0.799496 ] [ 0.275812 0.393293 0.700504 ] [ 0.025812 0.450504 0.143293 ] [ 0.393293 0.700504 0.275812 ] [ 0.700504 0.724188 0.106707 ] [ 0.799496 0.275812 0.606707 ] [ 0.525812 0.450504 0.356707 ] [ 0.275812 0.893293 0.299496 ] [ 0.393293 0.200504 0.724188 ] [ 0.299496 0.724188 0.606707 ] [ 0.775812 0.606707 0.700504 ] [ 0.474188 0.450504 0.856707 ] [ 0.606707 0.700504 0.775812 ] [ 0.525812 0.049496 0.856707 ] [ 0.700504 0.775812 0.606707 ] [ 0.474188 0.549496 0.643293 ] [ 0.200504 0.724188 0.393293 ] [ 0.299496 0.275812 0.893293 ] [ 0.893293 0.299496 0.275812 ] [ 0.606707 0.299496 0.724188 ] [ 0.724188 0.606707 0.299496 ] [ 0.724188 0.393293 0.200504 ] [ 0.450504 0.143293 0.025812 ] [ 0.856707 0.525812 0.049496 ] [ 0.450504 0.856707 0.474188 ] [ 0.143293 0.025812 0.450504 ] [ 0.049496 0.856707 0.525812 ] [ 0.856707 0.474188 0.450504 ] [ 0.643293 0.474188 0.549496 ] [ 0.549496 0.643293 0.474188 ] [ 0.106707 0.700504 0.724188 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.7529075082 "source-unit" "angstrom" } }