{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm3" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0 0.126153 0.922182 ] [ 0 0.126153 0.077818 ] [ 0.077818 0 0.126153 ] [ 0.126153 0.077818 0 ] [ 0.922182 0 0.873847 ] [ 0.077818 0 0.873847 ] [ 0.873847 0.077818 0 ] [ 0.873847 0.922182 0 ] [ 0.922182 0 0.126153 ] [ 0 0.873847 0.077818 ] [ 0 0.873847 0.922182 ] [ 0.126153 0.922182 0 ] [ 0 0.626153 0.422182 ] [ 0 0.626153 0.577818 ] [ 0.077818 0.5 0.626153 ] [ 0.126153 0.577818 0.5 ] [ 0.922182 0.5 0.373847 ] [ 0.077818 0.5 0.373847 ] [ 0.873847 0.577818 0.5 ] [ 0.873847 0.422182 0.5 ] [ 0.922182 0.5 0.626153 ] [ 0 0.373847 0.577818 ] [ 0 0.373847 0.422182 ] [ 0.126153 0.422182 0.5 ] [ 0.5 0.126153 0.422182 ] [ 0.5 0.126153 0.577818 ] [ 0.577818 0 0.626153 ] [ 0.626153 0.077818 0.5 ] [ 0.422182 0 0.373847 ] [ 0.577818 0 0.373847 ] [ 0.373847 0.077818 0.5 ] [ 0.373847 0.922182 0.5 ] [ 0.422182 0 0.626153 ] [ 0.5 0.873847 0.577818 ] [ 0.5 0.873847 0.422182 ] [ 0.626153 0.922182 0.5 ] [ 0.5 0.626153 0.922182 ] [ 0.5 0.626153 0.077818 ] [ 0.577818 0.5 0.126153 ] [ 0.626153 0.577818 0 ] [ 0.422182 0.5 0.873847 ] [ 0.577818 0.5 0.873847 ] [ 0.373847 0.577818 0 ] [ 0.373847 0.422182 0 ] [ 0.422182 0.5 0.126153 ] [ 0.5 0.373847 0.077818 ] [ 0.5 0.373847 0.922182 ] [ 0.626153 0.422182 0 ] [ 0 0.216294 0.132709 ] [ 0 0.216294 0.867291 ] [ 0.132709 0 0.216294 ] [ 0.216294 0.132709 0 ] [ 0.867291 0 0.783706 ] [ 0.132709 0 0.783706 ] [ 0.783706 0.132709 0 ] [ 0.783706 0.867291 0 ] [ 0.867291 0 0.216294 ] [ 0 0.783706 0.132709 ] [ 0 0.783706 0.867291 ] [ 0.216294 0.867291 0 ] [ 0 0.716294 0.632709 ] [ 0 0.716294 0.367291 ] [ 0.132709 0.5 0.716294 ] [ 0.216294 0.632709 0.5 ] [ 0.867291 0.5 0.283706 ] [ 0.132709 0.5 0.283706 ] [ 0.783706 0.632709 0.5 ] [ 0.783706 0.367291 0.5 ] [ 0.867291 0.5 0.716294 ] [ 0 0.283706 0.632709 ] [ 0 0.283706 0.367291 ] [ 0.216294 0.367291 0.5 ] [ 0.5 0.216294 0.632709 ] [ 0.5 0.216294 0.367291 ] [ 0.632709 0 0.716294 ] [ 0.716294 0.132709 0.5 ] [ 0.367291 0 0.283706 ] [ 0.632709 0 0.283706 ] [ 0.283706 0.132709 0.5 ] [ 0.283706 0.867291 0.5 ] [ 0.367291 0 0.716294 ] [ 0.5 0.783706 0.632709 ] [ 0.5 0.783706 0.367291 ] [ 0.716294 0.867291 0.5 ] [ 0.5 0.716294 0.132709 ] [ 0.5 0.716294 0.867291 ] [ 0.632709 0.5 0.216294 ] [ 0.716294 0.632709 0 ] [ 0.367291 0.5 0.783706 ] [ 0.632709 0.5 0.783706 ] [ 0.283706 0.632709 0 ] [ 0.283706 0.367291 0 ] [ 0.367291 0.5 0.216294 ] [ 0.5 0.283706 0.132709 ] [ 0.5 0.283706 0.867291 ] [ 0.716294 0.367291 0 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.4190133266 "source-unit" "angstrom" } }