{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.6666 0.250629 ] [ 0.3334 0 0.750629 ] [ 0.6666 0.6666 0.750629 ] [ 0.3334 0.3334 0.250629 ] [ 0.6666 0 0.250629 ] [ 0 0.3334 0.750629 ] [ 0.666667 0.333333 0.53563 ] [ 0.333333 0.666667 0.03563 ] [ 0.666667 0.333333 0.03563 ] [ 0 0 0.463656 ] [ 0 0 0.963656 ] [ 0.333333 0.666667 0.53563 ] [ 0.158456 0 0.211498 ] [ 0.174985 0.666844 0.787434 ] [ 0.825015 0.491859 0.787434 ] [ 0.508141 0.174985 0.287434 ] [ 0.333156 0.508141 0.787434 ] [ 0.491859 0.825015 0.787434 ] [ 0.508141 0.333156 0.787434 ] [ 0.491859 0.666844 0.287434 ] [ 0.158456 0.158456 0.711498 ] [ 0.174985 0.508141 0.287434 ] [ 0.333156 0.825015 0.287434 ] [ 0 0.841544 0.711498 ] [ 0.841544 0.841544 0.211498 ] [ 0.666844 0.174985 0.787434 ] [ 0 0.158456 0.211498 ] [ 0.841544 0 0.711498 ] [ 0.666844 0.491859 0.287434 ] [ 0.825015 0.333156 0.287434 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Co" "Co" "Co" "Co" "Co" "Co" "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" 12.1548967514 "source-unit" "angstrom" } "c" { "source-value" 5.89122649 "source-unit" "angstrom" } }