{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P312" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.165493 ] [ 0 0 0.834507 ] [ 0.666667 0.333333 0.5 ] [ 0.333333 0.666667 0.834485 ] [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0.165515 ] [ 0.647048 0.999966 0.426117 ] [ 0.666724 0.980444 0.760691 ] [ 0.352918 0.352952 0.426117 ] [ 0.019556 0.333276 0.239309 ] [ 0.314741 0.981332 0.908176 ] [ 0.000034 0.352952 0.573883 ] [ 0.647048 0.647082 0.573883 ] [ 0.000034 0.647082 0.426117 ] [ 0.666724 0.686279 0.239309 ] [ 0.018668 0.333409 0.908176 ] [ 0.313721 0.333276 0.760691 ] [ 0.352918 0.999966 0.573883 ] [ 0.666591 0.685259 0.908176 ] [ 0.313721 0.980444 0.239309 ] [ 0.019556 0.686279 0.760691 ] [ 0.018668 0.685259 0.091824 ] [ 0.666591 0.981332 0.091824 ] [ 0.314741 0.333409 0.091824 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 6.10575319754 "source-unit" "angstrom" } "c" { "source-value" 19.05697416 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.94218653375 "source-unit" "eV" } }