{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.754392 0.750021 0.821827 ] [ 0.331672 0.087529 0.986774 ] [ 0.995608 0.750021 0.928173 ] [ 0.004392 0.249979 0.071827 ] [ 0.831672 0.162471 0.763226 ] [ 0.004392 0.000021 0.178173 ] [ 0.161595 0.822292 0.821614 ] [ 0.838405 0.177708 0.178386 ] [ 0.588405 0.927708 0.821614 ] [ 0.581672 0.912471 0.236774 ] [ 0.838405 0.072292 0.071614 ] [ 0.168328 0.837529 0.236774 ] [ 0.754392 0.999979 0.928173 ] [ 0.081672 0.837529 0.013226 ] [ 0.588405 0.822292 0.928386 ] [ 0.245608 0.000021 0.071827 ] [ 0.995608 0.999979 0.821827 ] [ 0.418328 0.087529 0.763226 ] [ 0.918328 0.162471 0.986774 ] [ 0.245608 0.249979 0.178173 ] [ 0.411595 0.072292 0.178386 ] [ 0.668328 0.912471 0.013226 ] [ 0.161595 0.927708 0.928386 ] [ 0.411595 0.177708 0.071614 ] [ 0.754392 0.250021 0.321827 ] [ 0.331672 0.587529 0.486774 ] [ 0.995608 0.250021 0.428173 ] [ 0.004392 0.749979 0.571827 ] [ 0.831672 0.662471 0.263226 ] [ 0.004392 0.500021 0.678173 ] [ 0.161595 0.322292 0.321614 ] [ 0.838405 0.677708 0.678386 ] [ 0.588405 0.427708 0.321614 ] [ 0.581672 0.412471 0.736774 ] [ 0.838405 0.572292 0.571614 ] [ 0.168328 0.337529 0.736774 ] [ 0.754392 0.499979 0.428173 ] [ 0.081672 0.337529 0.513226 ] [ 0.588405 0.322292 0.428386 ] [ 0.245608 0.500021 0.571827 ] [ 0.995608 0.499979 0.321827 ] [ 0.418328 0.587529 0.263226 ] [ 0.918328 0.662471 0.486774 ] [ 0.245608 0.749979 0.678173 ] [ 0.411595 0.572292 0.678386 ] [ 0.668328 0.412471 0.513226 ] [ 0.161595 0.427708 0.428386 ] [ 0.411595 0.677708 0.571614 ] [ 0.254392 0.750021 0.321827 ] [ 0.831672 0.087529 0.486774 ] [ 0.495608 0.750021 0.428173 ] [ 0.504392 0.249979 0.571827 ] [ 0.331672 0.162471 0.263226 ] [ 0.504392 0.000021 0.678173 ] [ 0.661595 0.822292 0.321614 ] [ 0.338405 0.177708 0.678386 ] [ 0.088405 0.927708 0.321614 ] [ 0.081672 0.912471 0.736774 ] [ 0.338405 0.072292 0.571614 ] [ 0.668328 0.837529 0.736774 ] [ 0.254392 0.999979 0.428173 ] [ 0.581672 0.837529 0.513226 ] [ 0.088405 0.822292 0.428386 ] [ 0.745608 0.000021 0.571827 ] [ 0.495608 0.999979 0.321827 ] [ 0.918328 0.087529 0.263226 ] [ 0.418328 0.162471 0.486774 ] [ 0.745608 0.249979 0.678173 ] [ 0.911595 0.072292 0.678386 ] [ 0.168328 0.912471 0.513226 ] [ 0.661595 0.927708 0.428386 ] [ 0.911595 0.177708 0.571614 ] [ 0.254392 0.250021 0.821827 ] [ 0.831672 0.587529 0.986774 ] [ 0.495608 0.250021 0.928173 ] [ 0.504392 0.749979 0.071827 ] [ 0.331672 0.662471 0.763226 ] [ 0.504392 0.500021 0.178173 ] [ 0.661595 0.322292 0.821614 ] [ 0.338405 0.677708 0.178386 ] [ 0.088405 0.427708 0.821614 ] [ 0.081672 0.412471 0.236774 ] [ 0.338405 0.572292 0.071614 ] [ 0.668328 0.337529 0.236774 ] [ 0.254392 0.499979 0.928173 ] [ 0.581672 0.337529 0.013226 ] [ 0.088405 0.322292 0.928386 ] [ 0.745608 0.500021 0.071827 ] [ 0.495608 0.499979 0.821827 ] [ 0.918328 0.587529 0.763226 ] [ 0.418328 0.662471 0.986774 ] [ 0.745608 0.749979 0.178173 ] [ 0.911595 0.572292 0.178386 ] [ 0.168328 0.412471 0.013226 ] [ 0.661595 0.427708 0.928386 ] [ 0.911595 0.677708 0.071614 ] [ 0.75 0.75 0 ] [ 0.125 0.125 0.125 ] [ 0.75 0 0.75 ] [ 0 0 0 ] [ 0 0.75 0.75 ] [ 0.875 0.875 0.875 ] [ 0.75 0.25 0.5 ] [ 0.125 0.625 0.625 ] [ 0.75 0.5 0.25 ] [ 0 0.5 0.5 ] [ 0 0.25 0.25 ] [ 0.875 0.375 0.375 ] [ 0.25 0.75 0.5 ] [ 0.625 0.125 0.625 ] [ 0.25 0 0.25 ] [ 0.5 0 0.5 ] [ 0.5 0.75 0.25 ] [ 0.375 0.875 0.375 ] [ 0.25 0.25 0 ] [ 0.625 0.625 0.125 ] [ 0.25 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0.25 0.75 ] [ 0.375 0.375 0.875 ] [ 0.875 0.166549 0.875 ] [ 0.375 0.083451 0.875 ] [ 0.625 0.916549 0.125 ] [ 0.125 0.833451 0.125 ] [ 0.875 0.666549 0.375 ] [ 0.375 0.583451 0.375 ] [ 0.625 0.416549 0.625 ] [ 0.125 0.333451 0.625 ] [ 0.375 0.166549 0.375 ] [ 0.875 0.083451 0.375 ] [ 0.125 0.916549 0.625 ] [ 0.625 0.833451 0.625 ] [ 0.375 0.666549 0.875 ] [ 0.875 0.583451 0.875 ] [ 0.125 0.416549 0.125 ] [ 0.625 0.333451 0.125 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "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" 7.34538631285 "source-unit" "angstrom" } "b" { "source-value" 17.05012928 "source-unit" "angstrom" } "c" { "source-value" 32.4173593368 "source-unit" "angstrom" } }