{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.833333 0.333333 ] [ 0.333333 0.166667 0.666667 ] [ 0 0.5 0 ] [ 0.166667 0.333333 0.333333 ] [ 0.833333 0.666667 0.666667 ] [ 0.5 0 0 ] [ 0.166667 0.833333 0.333333 ] [ 0.833333 0.166667 0.666667 ] [ 0.5 0.5 0 ] [ 0.760467 0.520934 0.36086 ] [ 0.427134 0.854267 0.694193 ] [ 0.0938 0.187601 0.027526 ] [ 0.239533 0.479066 0.63914 ] [ 0.9062 0.812399 0.972474 ] [ 0.572866 0.145733 0.305807 ] [ 0.520934 0.760467 0.63914 ] [ 0.187601 0.0938 0.972474 ] [ 0.854267 0.427134 0.305807 ] [ 0.239533 0.760467 0.63914 ] [ 0.9062 0.0938 0.972474 ] [ 0.572866 0.427134 0.305807 ] [ 0.942141 0.057859 0.115832 ] [ 0.608808 0.391192 0.449166 ] [ 0.275474 0.724526 0.782499 ] [ 0.115718 0.057859 0.115832 ] [ 0.782385 0.391192 0.449166 ] [ 0.449052 0.724526 0.782499 ] [ 0.942141 0.884282 0.115832 ] [ 0.608808 0.217615 0.449166 ] [ 0.275474 0.550948 0.782499 ] [ 0.057859 0.115718 0.884168 ] [ 0.724526 0.449052 0.217501 ] [ 0.391192 0.782385 0.550834 ] [ 0.057859 0.942141 0.884168 ] [ 0.724526 0.275474 0.217501 ] [ 0.391192 0.608808 0.550834 ] [ 0.884282 0.942141 0.884168 ] [ 0.550948 0.275474 0.217501 ] [ 0.217615 0.608808 0.550834 ] [ 0.760467 0.239533 0.36086 ] [ 0.427134 0.572866 0.694193 ] [ 0.0938 0.9062 0.027526 ] [ 0.479066 0.239533 0.36086 ] [ 0.145733 0.572866 0.694193 ] [ 0.812399 0.9062 0.027526 ] [ 0.172893 0.827107 0.61806 ] [ 0.83956 0.16044 0.951394 ] [ 0.506227 0.493773 0.284727 ] [ 0.654213 0.827107 0.61806 ] [ 0.32088 0.16044 0.951394 ] [ 0.987546 0.493773 0.284727 ] [ 0.172893 0.345787 0.61806 ] [ 0.83956 0.67912 0.951394 ] [ 0.506227 0.012454 0.284727 ] [ 0.827107 0.654213 0.38194 ] [ 0.493773 0.987546 0.715273 ] [ 0.16044 0.32088 0.048606 ] [ 0.098846 0.901154 0.80183 ] [ 0.765513 0.234487 0.135163 ] [ 0.432179 0.567821 0.468497 ] [ 0.802308 0.901154 0.80183 ] [ 0.468975 0.234487 0.135163 ] [ 0.135641 0.567821 0.468497 ] [ 0.098846 0.197692 0.80183 ] [ 0.765513 0.531025 0.135163 ] [ 0.432179 0.864359 0.468497 ] [ 0.901154 0.802308 0.19817 ] [ 0.567821 0.135641 0.531503 ] [ 0.234487 0.468975 0.864837 ] [ 0.901154 0.098846 0.19817 ] [ 0.567821 0.432179 0.531503 ] [ 0.234487 0.765513 0.864837 ] [ 0.197692 0.098846 0.19817 ] [ 0.864359 0.432179 0.531503 ] [ 0.531025 0.765513 0.864837 ] [ 0.827107 0.172893 0.38194 ] [ 0.493773 0.506227 0.715273 ] [ 0.16044 0.83956 0.048606 ] [ 0.345787 0.172893 0.38194 ] [ 0.012454 0.506227 0.715273 ] [ 0.67912 0.83956 0.048606 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.226478239 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }