{ "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" [ [ 0.333333 0.666667 0.877084 ] [ 0.666667 0.333333 0.122916 ] [ 0 0 0.210417 ] [ 0.333333 0.666667 0.456249 ] [ 0.666667 0.333333 0.543751 ] [ 0 0 0.789583 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.333333 0.666667 0.069368 ] [ 0.666667 0.333333 0.930632 ] [ 0 0 0.402701 ] [ 0.333333 0.666667 0.263966 ] [ 0.666667 0.333333 0.736034 ] [ 0 0 0.597299 ] [ 0.183696 0.816304 0.070065 ] [ 0.367392 0.183696 0.929935 ] [ 0.816304 0.632608 0.929935 ] [ 0.816304 0.183696 0.929935 ] [ 0.632608 0.816304 0.070065 ] [ 0.183696 0.367392 0.070065 ] [ 0.850362 0.149638 0.403398 ] [ 0.034058 0.517029 0.263269 ] [ 0.482971 0.965942 0.263269 ] [ 0.482971 0.517029 0.263269 ] [ 0.299275 0.149638 0.403398 ] [ 0.850362 0.700725 0.403398 ] [ 0.517029 0.482971 0.736731 ] [ 0.700725 0.850362 0.596602 ] [ 0.149638 0.299275 0.596602 ] [ 0.149638 0.850362 0.596602 ] [ 0.965942 0.482971 0.736731 ] [ 0.517029 0.034058 0.736731 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Zr" "Zr" "Zr" "B" "B" "B" "B" "B" "B" "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" 5.35217044 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }