{ "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" [ [ 0.366057 0.853665 0.567659 ] [ 0.032724 0.186999 0.900992 ] [ 0.69939 0.520332 0.234326 ] [ 0.146335 0.512392 0.567659 ] [ 0.813001 0.845725 0.900992 ] [ 0.479668 0.179058 0.234326 ] [ 0.487608 0.633943 0.567659 ] [ 0.154275 0.967276 0.900992 ] [ 0.820942 0.30061 0.234326 ] [ 0.845725 0.813001 0.599008 ] [ 0.512392 0.146335 0.932341 ] [ 0.179058 0.479668 0.265674 ] [ 0.967276 0.154275 0.599008 ] [ 0.633943 0.487608 0.932341 ] [ 0.30061 0.820942 0.265674 ] [ 0.186999 0.032724 0.599008 ] [ 0.853665 0.366057 0.932341 ] [ 0.520332 0.69939 0.265674 ] [ 0.853665 0.487608 0.432341 ] [ 0.520332 0.820942 0.765674 ] [ 0.186999 0.154275 0.099008 ] [ 0.633943 0.146335 0.432341 ] [ 0.30061 0.479668 0.765674 ] [ 0.967276 0.813001 0.099008 ] [ 0.512392 0.366057 0.432341 ] [ 0.179058 0.69939 0.765674 ] [ 0.845725 0.032724 0.099008 ] [ 0.154275 0.186999 0.400992 ] [ 0.820942 0.520332 0.734326 ] [ 0.487608 0.853665 0.067659 ] [ 0.032724 0.845725 0.400992 ] [ 0.69939 0.179058 0.734326 ] [ 0.366057 0.512392 0.067659 ] [ 0.813001 0.967276 0.400992 ] [ 0.479668 0.30061 0.734326 ] [ 0.146335 0.633943 0.067659 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.083333 ] [ 0.333333 0.666667 0.416667 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.583333 ] [ 0.333333 0.666667 0.916667 ] [ 0.95116 0.284494 0.416667 ] [ 0.617827 0.617827 0.75 ] [ 0.284494 0.95116 0.083333 ] [ 0.333333 0.04884 0.416667 ] [ 1 0.382173 0.75 ] [ 0.666667 0.715506 0.083333 ] [ 0.715506 0.666667 0.416667 ] [ 0.382173 0 0.75 ] [ 0.04884 0.333333 0.083333 ] [ 0.04884 0.715506 0.583333 ] [ 0.715506 0.04884 0.916667 ] [ 0.382173 0.382173 0.25 ] [ 0.666667 0.95116 0.583333 ] [ 0.333333 0.284494 0.916667 ] [ 0 0.617827 0.25 ] [ 0.284494 0.333333 0.583333 ] [ 0.95116 0.666667 0.916667 ] [ 0.617827 0 0.25 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 13.5727068702 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }