{ "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" [ [ 0.944735 0.73281 0.47308 ] [ 0.73281 0.788076 0.52692 ] [ 0.211924 0.944735 0.52692 ] [ 0.788076 0.055265 0.47308 ] [ 0.26719 0.211924 0.47308 ] [ 0.055265 0.26719 0.52692 ] [ 0.611401 0.066144 0.806413 ] [ 0.399477 0.121409 0.860254 ] [ 0.878591 0.278068 0.860254 ] [ 0.454742 0.388599 0.806413 ] [ 0.933856 0.545258 0.806413 ] [ 0.721932 0.600523 0.860254 ] [ 0.278068 0.399477 0.139746 ] [ 0.066144 0.454742 0.193587 ] [ 0.545258 0.611401 0.193587 ] [ 0.121409 0.721932 0.139746 ] [ 0.600523 0.878591 0.139746 ] [ 0.388599 0.933856 0.193587 ] [ 0.821464 0.887131 0.800395 ] [ 0.934333 0.821464 0.199605 ] [ 0.112869 0.934333 0.800395 ] [ 0.887131 0.065667 0.199605 ] [ 0.065667 0.178536 0.800395 ] [ 0.178536 0.112869 0.199605 ] [ 0.488131 0.220465 0.133728 ] [ 0.600999 0.154797 0.532939 ] [ 0.779535 0.267666 0.133728 ] [ 0.553798 0.399001 0.532939 ] [ 0.732334 0.511869 0.133728 ] [ 0.845203 0.446202 0.532939 ] [ 0.154797 0.553798 0.467061 ] [ 0.267666 0.488131 0.866272 ] [ 0.446202 0.600999 0.467061 ] [ 0.220465 0.732334 0.866272 ] [ 0.399001 0.845203 0.467061 ] [ 0.511869 0.779535 0.866272 ] [ 0.092888 0.35871 0.220384 ] [ 0.067511 0.759555 0.446283 ] [ 0.025377 0.599155 0.11295 ] [ 0.974623 0.400845 0.88705 ] [ 0.932489 0.240445 0.553717 ] [ 0.907112 0.64129 0.779616 ] [ 0.759555 0.692044 0.553717 ] [ 0.734178 0.092888 0.779616 ] [ 0.692044 0.932489 0.446283 ] [ 0.64129 0.734178 0.220384 ] [ 0.599155 0.573778 0.88705 ] [ 0.573778 0.974623 0.11295 ] [ 0.426222 0.025377 0.88705 ] [ 0.400845 0.426222 0.11295 ] [ 0.35871 0.265822 0.779616 ] [ 0.307956 0.067511 0.553717 ] [ 0.265822 0.907112 0.220384 ] [ 0.240445 0.307956 0.446283 ] ] } "species" { "source-value" [ "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 15.63170819 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }