{ "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 0.97917 ] [ 0.666667 0.333333 0.312503 ] [ 0.333333 0.666667 0.645837 ] [ 0 0 0.531212 ] [ 0.666667 0.333333 0.864545 ] [ 0.333333 0.666667 0.197879 ] [ 0.860699 0.139301 0.533873 ] [ 0.527365 0.472635 0.867206 ] [ 0.194032 0.805968 0.200539 ] [ 0.278603 0.139301 0.533873 ] [ 0.945269 0.472635 0.867206 ] [ 0.611936 0.805968 0.200539 ] [ 0.860699 0.721397 0.533873 ] [ 0.527365 0.054731 0.867206 ] [ 0.194032 0.388064 0.200539 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "C" "C" "C" "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" 5.39348325366 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }