{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.106265 ] [ 0 0 0.004952 ] [ 0 0 0.504952 ] [ 0.666667 0.333333 0.606265 ] [ 0.170837 0.829163 0.784535 ] [ 0.170837 0.341675 0.784535 ] [ 0.829163 0.658325 0.284535 ] [ 0.829163 0.170837 0.284535 ] [ 0.333333 0.666667 0.511119 ] [ 0.658325 0.829163 0.784535 ] [ 0.666667 0.333333 0.011119 ] [ 0.341675 0.170837 0.284535 ] [ 0.166278 0.833722 0.401659 ] [ 0.480078 0.960156 0.659247 ] [ 0.333333 0.666667 0.897103 ] [ 0 0 0.690079 ] [ 0 0 0.190079 ] [ 0.667445 0.833722 0.401659 ] [ 0.039844 0.519922 0.659247 ] [ 0.480078 0.519922 0.659247 ] [ 0.833722 0.667445 0.901659 ] [ 0.166278 0.332555 0.401659 ] [ 0.519922 0.480078 0.159247 ] [ 0.960156 0.480078 0.159247 ] [ 0.666667 0.333333 0.397103 ] [ 0.332555 0.166278 0.901659 ] [ 0.519922 0.039844 0.159247 ] [ 0.833722 0.166278 0.901659 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 5.9380238 "source-unit" "angstrom" } "c" { "source-value" 9.63637865 "source-unit" "angstrom" } }