{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.941205 ] [ 0.333333 0.666667 0.107872 ] [ 0.666667 0.333333 0.274538 ] [ 0 0 0.441205 ] [ 0.333333 0.666667 0.607872 ] [ 0.666667 0.333333 0.774538 ] [ 0.988462 0.356393 0.166424 ] [ 0.367931 0.011538 0.166424 ] [ 0.034598 0.689726 0.999757 ] [ 0.643607 0.632069 0.166424 ] [ 0.310274 0.344871 0.999757 ] [ 0.655129 0.965402 0.999757 ] [ 0.655129 0.689726 0.499757 ] [ 0.034598 0.344871 0.499757 ] [ 0.701264 0.02306 0.33309 ] [ 0.310274 0.965402 0.499757 ] [ 0.97694 0.678205 0.33309 ] [ 0.321795 0.298736 0.33309 ] [ 0.321795 0.02306 0.83309 ] [ 0.701264 0.678205 0.83309 ] [ 0.367931 0.356393 0.666424 ] [ 0.97694 0.298736 0.83309 ] [ 0.643607 0.011538 0.666424 ] [ 0.988462 0.632069 0.666424 ] [ 0.231958 0.143134 0.013304 ] [ 0.911176 0.768042 0.013304 ] [ 0.236112 0.078678 0.877195 ] [ 0.265723 0.10806 0.159303 ] [ 0.990767 0.457501 0.115868 ] [ 0.509003 0.441393 0.992637 ] [ 0.175899 0.745344 0.043861 ] [ 0.856866 0.088824 0.013304 ] [ 0.89194 0.157664 0.159303 ] [ 0.577842 0.476467 0.846637 ] [ 0.842566 0.763888 0.877195 ] [ 0.466734 0.009233 0.115868 ] [ 0.523533 0.101375 0.846637 ] [ 0.558607 0.06761 0.992637 ] [ 0.254656 0.430555 0.043861 ] [ 0.569445 0.824101 0.043861 ] [ 0.93239 0.490997 0.992637 ] [ 0.898625 0.422158 0.846637 ] [ 0.133401 0.790834 0.949201 ] [ 0.542499 0.533266 0.115868 ] [ 0.921322 0.157434 0.877195 ] [ 0.842336 0.734277 0.159303 ] [ 0.209166 0.342567 0.949201 ] [ 0.657433 0.866599 0.949201 ] [ 0.898625 0.476467 0.346637 ] [ 0.577842 0.101375 0.346637 ] [ 0.902778 0.412011 0.210528 ] [ 0.93239 0.441393 0.492637 ] [ 0.657433 0.790834 0.449201 ] [ 0.17567 0.774726 0.32597 ] [ 0.842566 0.078678 0.377195 ] [ 0.523533 0.422158 0.346637 ] [ 0.558607 0.490997 0.492637 ] [ 0.244509 0.809801 0.179971 ] [ 0.509233 0.097222 0.210528 ] [ 0.133401 0.342567 0.449201 ] [ 0.190199 0.434709 0.179971 ] [ 0.225274 0.400943 0.32597 ] [ 0.921322 0.763888 0.377195 ] [ 0.236112 0.157434 0.377195 ] [ 0.599057 0.82433 0.32597 ] [ 0.565291 0.755491 0.179971 ] [ 0.800067 0.124167 0.282535 ] [ 0.209166 0.866599 0.449201 ] [ 0.587989 0.490767 0.210528 ] [ 0.509003 0.06761 0.492637 ] [ 0.875833 0.6759 0.282535 ] [ 0.3241 0.199933 0.282535 ] [ 0.565291 0.809801 0.679971 ] [ 0.244509 0.434709 0.679971 ] [ 0.569445 0.745344 0.543861 ] [ 0.599057 0.774726 0.82597 ] [ 0.3241 0.124167 0.782535 ] [ 0.842336 0.10806 0.659303 ] [ 0.509233 0.412011 0.710528 ] [ 0.190199 0.755491 0.679971 ] [ 0.225274 0.82433 0.82597 ] [ 0.911176 0.143134 0.513304 ] [ 0.175899 0.430555 0.543861 ] [ 0.800067 0.6759 0.782535 ] [ 0.856866 0.768042 0.513304 ] [ 0.89194 0.734277 0.659303 ] [ 0.587989 0.097222 0.710528 ] [ 0.902778 0.490767 0.710528 ] [ 0.265723 0.157664 0.659303 ] [ 0.231958 0.088824 0.513304 ] [ 0.466734 0.457501 0.615868 ] [ 0.875833 0.199933 0.782535 ] [ 0.254656 0.824101 0.543861 ] [ 0.17567 0.400943 0.82597 ] [ 0.542499 0.009233 0.615868 ] [ 0.990767 0.533266 0.615868 ] ] } "species" { "source-value" [ "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.2033587 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }