{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0 ] [ 0.797636 0.797636 0.797636 ] [ 0.797636 0.952364 0.952364 ] [ 0.047636 0.702364 0.547636 ] [ 0.702364 0.047636 0.547636 ] [ 0.547636 0.047636 0.702364 ] [ 0.702364 0.202364 0.702364 ] [ 0.452364 0.297636 0.952364 ] [ 0 0.75 0.75 ] [ 0 0 0 ] [ 0.75 0 0.75 ] [ 0.952364 0.952364 0.797636 ] [ 0.75 0.25 0.5 ] [ 0.797636 0.297636 0.297636 ] [ 0.797636 0.452364 0.452364 ] [ 0.047636 0.202364 0.047636 ] [ 0.702364 0.547636 0.047636 ] [ 0.547636 0.547636 0.202364 ] [ 0.702364 0.702364 0.202364 ] [ 0.452364 0.797636 0.452364 ] [ 0 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.75 0.5 0.25 ] [ 0.952364 0.452364 0.297636 ] [ 0.25 0.75 0.5 ] [ 0.297636 0.797636 0.297636 ] [ 0.297636 0.952364 0.452364 ] [ 0.547636 0.702364 0.047636 ] [ 0.202364 0.047636 0.047636 ] [ 0.047636 0.047636 0.202364 ] [ 0.202364 0.202364 0.202364 ] [ 0.952364 0.297636 0.452364 ] [ 0.5 0.75 0.25 ] [ 0.5 0 0.5 ] [ 0.25 0 0.25 ] [ 0.452364 0.952364 0.297636 ] [ 0.25 0.25 0 ] [ 0.297636 0.297636 0.797636 ] [ 0.297636 0.452364 0.952364 ] [ 0.547636 0.202364 0.547636 ] [ 0.202364 0.547636 0.547636 ] [ 0.047636 0.547636 0.702364 ] [ 0.202364 0.702364 0.702364 ] [ 0.952364 0.797636 0.952364 ] [ 0.5 0.25 0.75 ] [ 0.5 0.5 0 ] [ 0.25 0.5 0.75 ] [ 0.452364 0.452364 0.797636 ] [ 0.672552 0.375 0.875 ] [ 0.577448 0.875 0.875 ] [ 0.827448 0.625 0.625 ] [ 0.125 0.922552 0.625 ] [ 0.625 0.827448 0.625 ] [ 0.922552 0.125 0.625 ] [ 0.375 0.375 0.172552 ] [ 0.625 0.125 0.922552 ] [ 0.875 0.875 0.577448 ] [ 0.375 0.077448 0.875 ] [ 0.125 0.625 0.327448 ] [ 0.875 0.172552 0.875 ] [ 0.672552 0.875 0.375 ] [ 0.577448 0.375 0.375 ] [ 0.827448 0.125 0.125 ] [ 0.125 0.422552 0.125 ] [ 0.625 0.327448 0.125 ] [ 0.922552 0.625 0.125 ] [ 0.375 0.875 0.672552 ] [ 0.625 0.625 0.422552 ] [ 0.875 0.375 0.077448 ] [ 0.375 0.577448 0.375 ] [ 0.125 0.125 0.827448 ] [ 0.875 0.672552 0.375 ] [ 0.172552 0.375 0.375 ] [ 0.077448 0.875 0.375 ] [ 0.327448 0.625 0.125 ] [ 0.625 0.922552 0.125 ] [ 0.125 0.827448 0.125 ] [ 0.422552 0.125 0.125 ] [ 0.875 0.375 0.672552 ] [ 0.125 0.125 0.422552 ] [ 0.375 0.875 0.077448 ] [ 0.875 0.077448 0.375 ] [ 0.625 0.625 0.827448 ] [ 0.375 0.172552 0.375 ] [ 0.172552 0.875 0.875 ] [ 0.077448 0.375 0.875 ] [ 0.327448 0.125 0.625 ] [ 0.625 0.422552 0.625 ] [ 0.125 0.327448 0.625 ] [ 0.422552 0.625 0.625 ] [ 0.875 0.875 0.172552 ] [ 0.125 0.625 0.922552 ] [ 0.375 0.375 0.577448 ] [ 0.875 0.577448 0.875 ] [ 0.625 0.125 0.327448 ] [ 0.375 0.672552 0.875 ] [ 0.75 0.25 0 ] [ 0.5 0 0 ] [ 0.5 0.25 0.25 ] [ 0.75 0 0.25 ] [ 0.75 0.75 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.75 0.75 ] [ 0.75 0.5 0.75 ] [ 0.25 0.25 0.5 ] [ 0 0 0.5 ] [ 0 0.25 0.75 ] [ 0.25 0 0.75 ] [ 0.25 0.75 0 ] [ 0 0.5 0 ] [ 0 0.75 0.25 ] [ 0.25 0.5 0.25 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 11.0674278386 "source-unit" "angstrom" } }