{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.666667 0.333333 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.25 ] [ 0.666549 0.686076 0.13815 ] [ 0.019527 0.333451 0.13815 ] [ 0.313924 0.333451 0.36185 ] [ 0.333451 0.019527 0.63815 ] [ 0.313924 0.980473 0.13815 ] [ 0.333451 0.313924 0.86185 ] [ 0.686076 0.019527 0.86185 ] [ 0.980473 0.666549 0.86185 ] [ 0.980473 0.313924 0.63815 ] [ 0.666549 0.980473 0.36185 ] [ 0.686076 0.666549 0.63815 ] [ 0.019527 0.686076 0.36185 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "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" 6.11256603823 "source-unit" "angstrom" } "c" { "source-value" 12.55353255 "source-unit" "angstrom" } }