{ "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" [ [ 0.310482 0.977149 0.083333 ] [ 0.666667 0.689518 0.083333 ] [ 0.022851 0.333333 0.083333 ] [ 0.689518 0.022851 0.916667 ] [ 0.333333 0.310482 0.916667 ] [ 0.977149 0.666667 0.916667 ] [ 0.977149 0.310482 0.416667 ] [ 0.333333 0.022851 0.416667 ] [ 0.689518 0.666667 0.416667 ] [ 0.356185 0.356185 0.25 ] [ 0 0.643815 0.25 ] [ 0.643815 0 0.25 ] [ 0.643815 0.643815 0.75 ] [ 0 0.356185 0.75 ] [ 0.356185 0 0.75 ] [ 0.022851 0.689518 0.583333 ] [ 0.666667 0.977149 0.583333 ] [ 0.310482 0.333333 0.583333 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.583333 ] [ 0.666667 0.333333 0.083333 ] [ 0.333333 0.666667 0.916667 ] [ 0.333333 0.666667 0.416667 ] [ 0 0 0 ] [ 0.333333 0.666667 0.166667 ] [ 0.666667 0.333333 0.333333 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.666667 ] [ 0.666667 0.333333 0.833333 ] [ 0.834077 0.350528 0.932315 ] [ 0.516451 0.165923 0.932315 ] [ 0.649472 0.483549 0.932315 ] [ 0.017195 0.16741 0.901018 ] [ 0.150216 0.982805 0.901018 ] [ 0.83259 0.849784 0.901018 ] [ 0.165923 0.649472 0.067685 ] [ 0.483549 0.834077 0.067685 ] [ 0.350528 0.516451 0.067685 ] [ 0.982805 0.83259 0.098982 ] [ 0.16741 0.150216 0.098982 ] [ 0.849784 0.017195 0.098982 ] [ 0.500744 0.683862 0.265649 ] [ 0.183118 0.499256 0.265649 ] [ 0.316138 0.816882 0.265649 ] [ 0.683862 0.500744 0.234351 ] [ 0.816882 0.316138 0.234351 ] [ 0.499256 0.183118 0.234351 ] [ 0.83259 0.982805 0.401018 ] [ 0.150216 0.16741 0.401018 ] [ 0.017195 0.849784 0.401018 ] [ 0.649472 0.165923 0.432315 ] [ 0.834077 0.483549 0.432315 ] [ 0.516451 0.350528 0.432315 ] [ 0.16741 0.017195 0.598982 ] [ 0.849784 0.83259 0.598982 ] [ 0.982805 0.150216 0.598982 ] [ 0.350528 0.834077 0.567685 ] [ 0.483549 0.649472 0.567685 ] [ 0.165923 0.516451 0.567685 ] [ 0.499256 0.316138 0.734351 ] [ 0.816882 0.500744 0.734351 ] [ 0.683862 0.183118 0.734351 ] [ 0.316138 0.499256 0.765649 ] [ 0.500744 0.816882 0.765649 ] [ 0.183118 0.683862 0.765649 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "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" 10.25392722 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }