{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.336757 0.333333 0.583333 ] [ 0.003423 0.666667 0.916667 ] [ 0.67009 0 0.25 ] [ 0.666667 0.003423 0.583333 ] [ 0.333333 0.336757 0.916667 ] [ 0 0.67009 0.25 ] [ 0.996577 0.663243 0.583333 ] [ 0.663243 0.996577 0.916667 ] [ 0.32991 0.32991 0.25 ] [ 0.663243 0.666667 0.416667 ] [ 0.32991 1 0.75 ] [ 0.996577 0.333333 0.083333 ] [ 0.003423 0.336757 0.416667 ] [ 0.67009 0.67009 0.75 ] [ 0.336757 0.003423 0.083333 ] [ 0.333333 0.996577 0.416667 ] [ 0 0.32991 0.75 ] [ 0.666667 0.663243 0.083333 ] [ 0 0 0.146485 ] [ 0.666667 0.333333 0.479818 ] [ 0.333333 0.666667 0.813151 ] [ 0 0 0.353515 ] [ 0.666667 0.333333 0.686849 ] [ 0.333333 0.666667 0.020182 ] [ 0 0 0.853515 ] [ 0.666667 0.333333 0.186849 ] [ 0.333333 0.666667 0.520182 ] [ 0 0 0.646485 ] [ 0.666667 0.333333 0.979818 ] [ 0.333333 0.666667 0.313151 ] [ 0.505845 0.335567 0.423691 ] [ 0.172511 0.6689 0.757024 ] [ 0.839178 0.002234 0.090358 ] [ 0.829722 0.494155 0.423691 ] [ 0.496389 0.827489 0.757024 ] [ 0.163056 0.160822 0.090358 ] [ 0.664433 0.170278 0.423691 ] [ 0.3311 0.503611 0.757024 ] [ 0.997766 0.836944 0.090358 ] [ 0.002234 0.839178 0.409642 ] [ 0.6689 0.172511 0.742976 ] [ 0.335567 0.505845 0.076309 ] [ 0.836944 0.997766 0.409642 ] [ 0.503611 0.3311 0.742976 ] [ 0.170278 0.664433 0.076309 ] [ 0.160822 0.163056 0.409642 ] [ 0.827489 0.496389 0.742976 ] [ 0.494155 0.829722 0.076309 ] [ 0.494155 0.664433 0.576309 ] [ 0.160822 0.997766 0.909642 ] [ 0.827489 0.3311 0.242976 ] [ 0.170278 0.505845 0.576309 ] [ 0.836944 0.839178 0.909642 ] [ 0.503611 0.172511 0.242976 ] [ 0.335567 0.829722 0.576309 ] [ 0.002234 0.163056 0.909642 ] [ 0.6689 0.496389 0.242976 ] [ 0.997766 0.160822 0.590358 ] [ 0.664433 0.494155 0.923691 ] [ 0.3311 0.827489 0.257024 ] [ 0.144918 0 0.25 ] [ 0.811585 0.333333 0.583333 ] [ 0.478251 0.666667 0.916667 ] [ 1 0.144918 0.25 ] [ 0.666667 0.478251 0.583333 ] [ 0.333333 0.811585 0.916667 ] [ 0.855082 0.855082 0.25 ] [ 0.521749 0.188415 0.583333 ] [ 0.188415 0.521749 0.916667 ] [ 0.855082 0 0.75 ] [ 0.521749 0.333333 0.083333 ] [ 0.188415 0.666667 0.416667 ] [ 1 0.855082 0.75 ] [ 0.666667 0.188415 0.083333 ] [ 0.333333 0.521749 0.416667 ] [ 0.144918 0.144918 0.75 ] [ 0.811585 0.478251 0.083333 ] [ 0.478251 0.811585 0.416667 ] [ 0.839178 0.836944 0.590358 ] [ 0.505845 0.170278 0.923691 ] [ 0.172511 0.503611 0.257024 ] [ 0.163056 0.002234 0.590358 ] [ 0.829722 0.335567 0.923691 ] [ 0.496389 0.6689 0.257024 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "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" 10.3176953499 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }