{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.861171 ] [ 0.666667 0.333333 0.194504 ] [ 0.333333 0.666667 0.527837 ] [ 0 0 0.138829 ] [ 0.666667 0.333333 0.472163 ] [ 0.333333 0.666667 0.805496 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0.666731 ] [ 0.666667 0.333333 0.000064 ] [ 0.333333 0.666667 0.333398 ] [ 0 0 0.333269 ] [ 0.666667 0.333333 0.666602 ] [ 0.333333 0.666667 0.999936 ] [ 0.83285 0.16715 0.584224 ] [ 0.499517 0.500483 0.917557 ] [ 0.166184 0.833816 0.250891 ] [ 0.334299 0.16715 0.584224 ] [ 0.000966 0.500483 0.917557 ] [ 0.667633 0.833816 0.250891 ] [ 0.83285 0.665701 0.584224 ] [ 0.499517 0.999034 0.917557 ] [ 0.166184 0.332367 0.250891 ] [ 0.16715 0.334299 0.415776 ] [ 0.833816 0.667633 0.749109 ] [ 0.500483 0.000966 0.082443 ] [ 0.16715 0.83285 0.415776 ] [ 0.833816 0.166184 0.749109 ] [ 0.500483 0.499517 0.082443 ] [ 0.665701 0.83285 0.415776 ] [ 0.332367 0.166184 0.749109 ] [ 0.999034 0.499517 0.082443 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.32725880181 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }