{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.041254 0.893463 0.862181 ] [ 0.707921 0.226796 0.195514 ] [ 0.374587 0.560129 0.528848 ] [ 0.852209 0.958746 0.862181 ] [ 0.518876 0.292079 0.195514 ] [ 0.185542 0.625413 0.528848 ] [ 0.106537 0.147791 0.862181 ] [ 0.773204 0.481124 0.195514 ] [ 0.439871 0.814458 0.528848 ] [ 0.958746 0.106537 0.137819 ] [ 0.625413 0.439871 0.471152 ] [ 0.292079 0.773204 0.804486 ] [ 0.147791 0.041254 0.137819 ] [ 0.814458 0.374587 0.471152 ] [ 0.481124 0.707921 0.804486 ] [ 0.893463 0.852209 0.137819 ] [ 0.560129 0.185542 0.471152 ] [ 0.226796 0.518876 0.804486 ] [ 0.175831 0.049798 0.680962 ] [ 0.842498 0.383132 0.014295 ] [ 0.509165 0.716465 0.347629 ] [ 0.873967 0.824169 0.680962 ] [ 0.540634 0.157502 0.014295 ] [ 0.2073 0.490835 0.347629 ] [ 0.950202 0.126033 0.680962 ] [ 0.616868 0.459366 0.014295 ] [ 0.283535 0.7927 0.347629 ] [ 0.824169 0.950202 0.319038 ] [ 0.490835 0.283535 0.652371 ] [ 0.157502 0.616868 0.985705 ] [ 0.126033 0.175831 0.319038 ] [ 0.7927 0.509165 0.652371 ] [ 0.459366 0.842498 0.985705 ] [ 0.049798 0.873967 0.319038 ] [ 0.716465 0.2073 0.652371 ] [ 0.383132 0.540634 0.985705 ] [ 0.252994 0.359384 0.67016 ] [ 0.91966 0.692718 0.003493 ] [ 0.586327 0.026051 0.336827 ] [ 0.640616 0.893609 0.67016 ] [ 0.307282 0.226943 0.003493 ] [ 0.973949 0.560276 0.336827 ] [ 0.106391 0.747006 0.67016 ] [ 0.773057 0.08034 0.003493 ] [ 0.439724 0.413673 0.336827 ] [ 0.747006 0.640616 0.32984 ] [ 0.413673 0.973949 0.663173 ] [ 0.08034 0.307282 0.996507 ] [ 0.359384 0.106391 0.32984 ] [ 0.026051 0.439724 0.663173 ] [ 0.692718 0.773057 0.996507 ] [ 0.893609 0.252994 0.32984 ] [ 0.560276 0.586327 0.663173 ] [ 0.226943 0.91966 0.996507 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.8478706955 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }