{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.191975 ] [ 0 0.191975 0 ] [ 0 0.808025 0 ] [ 0.191975 0 0 ] [ 0.808025 0 0 ] [ 0 0 0.808025 ] [ 0 0.5 0.691975 ] [ 0 0.691975 0.5 ] [ 0 0.308025 0.5 ] [ 0.191975 0.5 0.5 ] [ 0.808025 0.5 0.5 ] [ 0 0.5 0.308025 ] [ 0.5 0 0.691975 ] [ 0.5 0.191975 0.5 ] [ 0.5 0.808025 0.5 ] [ 0.691975 0 0.5 ] [ 0.308025 0 0.5 ] [ 0.5 0 0.308025 ] [ 0.5 0.5 0.191975 ] [ 0.5 0.691975 0 ] [ 0.5 0.308025 0 ] [ 0.691975 0.5 0 ] [ 0.308025 0.5 0 ] [ 0.5 0.5 0.808025 ] [ 0.5 0 0 ] [ 0.75 0.75 0 ] [ 0.75 0 0.25 ] [ 0.75 0 0.75 ] [ 0.75 0.25 0 ] [ 0 0.25 0.75 ] [ 0 0.75 0.75 ] [ 0.327029 0.827029 0.672971 ] [ 0.827029 0.172971 0.172971 ] [ 0.827029 0.327029 0.327029 ] [ 0.672971 0.327029 0.172971 ] [ 0.172971 0.672971 0.672971 ] [ 0.327029 0.672971 0.827029 ] [ 0.172971 0.827029 0.827029 ] [ 0.672971 0.172971 0.327029 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0.5 ] [ 0.75 0.5 0.75 ] [ 0.75 0.5 0.25 ] [ 0.75 0.75 0.5 ] [ 0 0.75 0.25 ] [ 0 0.25 0.25 ] [ 0.327029 0.327029 0.172971 ] [ 0.827029 0.672971 0.672971 ] [ 0.827029 0.827029 0.827029 ] [ 0.672971 0.827029 0.672971 ] [ 0.172971 0.172971 0.172971 ] [ 0.327029 0.172971 0.327029 ] [ 0.172971 0.327029 0.327029 ] [ 0.672971 0.672971 0.827029 ] [ 0 0 0.5 ] [ 0.25 0.75 0.5 ] [ 0.25 0 0.75 ] [ 0.25 0 0.25 ] [ 0.25 0.25 0.5 ] [ 0.5 0.25 0.25 ] [ 0.5 0.75 0.25 ] [ 0.827029 0.827029 0.172971 ] [ 0.327029 0.172971 0.672971 ] [ 0.327029 0.327029 0.827029 ] [ 0.172971 0.327029 0.672971 ] [ 0.672971 0.672971 0.172971 ] [ 0.827029 0.672971 0.327029 ] [ 0.672971 0.827029 0.327029 ] [ 0.172971 0.172971 0.827029 ] [ 0 0.5 0 ] [ 0.25 0.25 0 ] [ 0.25 0.5 0.25 ] [ 0.25 0.5 0.75 ] [ 0.25 0.75 0 ] [ 0.5 0.75 0.75 ] [ 0.5 0.25 0.75 ] [ 0.827029 0.327029 0.672971 ] [ 0.327029 0.672971 0.172971 ] [ 0.327029 0.827029 0.327029 ] [ 0.172971 0.827029 0.172971 ] [ 0.672971 0.172971 0.672971 ] [ 0.827029 0.172971 0.827029 ] [ 0.672971 0.327029 0.827029 ] [ 0.172971 0.672971 0.327029 ] [ 0.122977 0.622977 0.877023 ] [ 0.622977 0.377023 0.377023 ] [ 0.622977 0.122977 0.122977 ] [ 0.877023 0.122977 0.377023 ] [ 0.377023 0.877023 0.877023 ] [ 0.122977 0.877023 0.622977 ] [ 0.377023 0.622977 0.622977 ] [ 0.877023 0.377023 0.122977 ] [ 0.122977 0.122977 0.377023 ] [ 0.622977 0.877023 0.877023 ] [ 0.622977 0.622977 0.622977 ] [ 0.877023 0.622977 0.877023 ] [ 0.377023 0.377023 0.377023 ] [ 0.122977 0.377023 0.122977 ] [ 0.377023 0.122977 0.122977 ] [ 0.877023 0.877023 0.622977 ] [ 0.622977 0.622977 0.377023 ] [ 0.122977 0.377023 0.877023 ] [ 0.122977 0.122977 0.622977 ] [ 0.377023 0.122977 0.877023 ] [ 0.877023 0.877023 0.377023 ] [ 0.622977 0.877023 0.122977 ] [ 0.877023 0.622977 0.122977 ] [ 0.377023 0.377023 0.622977 ] [ 0.622977 0.122977 0.877023 ] [ 0.122977 0.877023 0.377023 ] [ 0.122977 0.622977 0.122977 ] [ 0.377023 0.622977 0.377023 ] [ 0.877023 0.377023 0.877023 ] [ 0.622977 0.377023 0.622977 ] [ 0.877023 0.122977 0.622977 ] [ 0.377023 0.877023 0.122977 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 10.8135697706 "source-unit" "angstrom" } }