{ "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 0 0.000101 ] [ 0.666667 0.333333 0.333435 ] [ 0.333333 0.666667 0.666768 ] [ 0.333333 0.666667 0.854211 ] [ 0 0 0.187545 ] [ 0.666667 0.333333 0.520878 ] [ 0.333333 0.666667 0.955527 ] [ 0 0 0.288861 ] [ 0.666667 0.333333 0.622194 ] [ 0 0 0.116173 ] [ 0.666667 0.333333 0.449507 ] [ 0.333333 0.666667 0.78284 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "C" "C" "C" "S" "S" "S" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.85342034 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }