{ "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 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.117446 0.234892 0.16182 ] [ 0.765108 0.882554 0.16182 ] [ 0.234892 0.117446 0.83818 ] [ 0.882554 0.765108 0.83818 ] [ 0.882554 0.117446 0.83818 ] [ 0.117446 0.882554 0.16182 ] [ 0.784112 0.568225 0.495153 ] [ 0.431775 0.215888 0.495153 ] [ 0.901558 0.450779 0.171514 ] [ 0.549221 0.098442 0.171514 ] [ 0.549221 0.450779 0.171514 ] [ 0.784112 0.215888 0.495153 ] [ 0.450779 0.901558 0.828486 ] [ 0.098442 0.549221 0.828486 ] [ 0.568225 0.784112 0.504847 ] [ 0.215888 0.431775 0.504847 ] [ 0.215888 0.784112 0.504847 ] [ 0.450779 0.549221 0.828486 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Rh" "Rh" "Rh" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.61311699 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }