{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.133618 ] [ 0.333333 0.666667 0.166667 ] [ 0.333333 0.666667 0.866382 ] [ 0.333333 0.666667 0.466951 ] [ 1 0 0.5 ] [ 0 0 0.199716 ] [ 0 0 0.800284 ] [ 0.666667 0.333333 0.833333 ] [ 0.666667 0.333333 0.533049 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.305244 0.022672 0.913894 ] [ 0.977328 0.282572 0.913894 ] [ 0.717428 0.694756 0.913894 ] [ 0.282572 0.305244 0.086106 ] [ 0.022672 0.717428 0.086106 ] [ 0.694756 0.977328 0.086106 ] [ 0.971911 0.356006 0.247228 ] [ 0.643994 0.615905 0.247228 ] [ 0.384095 0.028089 0.247228 ] [ 0.949238 0.638577 0.419439 ] [ 0.689339 0.050762 0.419439 ] [ 0.361423 0.310661 0.419439 ] [ 0.638577 0.689339 0.580561 ] [ 0.310661 0.949238 0.580561 ] [ 0.050762 0.361423 0.580561 ] [ 0.615905 0.971911 0.752772 ] [ 0.356006 0.384095 0.752772 ] [ 0.028089 0.643994 0.752772 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.13951545 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }