{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0.220751 0.110376 0.412556 ] [ 0.887418 0.443709 0.745889 ] [ 0.554085 0.777042 0.079223 ] [ 0.889624 0.110376 0.412556 ] [ 0.556291 0.443709 0.745889 ] [ 0.222958 0.777042 0.079223 ] [ 0.889624 0.779249 0.412556 ] [ 0.556291 0.112582 0.745889 ] [ 0.222958 0.445915 0.079223 ] [ 0 0 0.006511 ] [ 0.666667 0.333333 0.339845 ] [ 0.333333 0.666667 0.673178 ] [ 0 0 0.446673 ] [ 0.666667 0.333333 0.780007 ] [ 0.333333 0.666667 0.11334 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "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" 5.08916168078 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }