{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.717152 0 0.75 ] [ 0 0.282848 0.25 ] [ 0.282848 0 0.25 ] [ 0 0.717152 0.75 ] [ 0.717152 0.717152 0.25 ] [ 0.282848 0.282848 0.75 ] ] } "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" 6.87092037011 "source-unit" "angstrom" } "c" { "source-value" 5.71552071 "source-unit" "angstrom" } }