{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31m" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0.64304 0.64304 0.778071 ] [ 0.35696 0.35696 0.221929 ] [ 0 0.35696 0.778071 ] [ 0.35696 0 0.778071 ] [ 0.64304 0 0.221929 ] [ 0 0.64304 0.221929 ] ] } "species" { "source-value" [ "Ti" "Ti" "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" 6.13847643788 "source-unit" "angstrom" } "c" { "source-value" 6.35003848 "source-unit" "angstrom" } }