{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-6c2" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0 ] [ 0.300453 0.211301 0.25 ] [ 0.910848 0.699547 0.25 ] [ 0.788699 0.089152 0.25 ] [ 0.910848 0.211301 0.75 ] [ 0.300453 0.089152 0.75 ] [ 0.788699 0.699547 0.75 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.663021 0.106126 0.39306 ] [ 0.663021 0.556895 0.60694 ] [ 0.443105 0.336979 0.39306 ] [ 0.893874 0.556895 0.39306 ] [ 0.443105 0.336979 0.10694 ] [ 0.893874 0.556895 0.10694 ] [ 0.663021 0.106126 0.10694 ] [ 0.443105 0.106126 0.89306 ] [ 0.893874 0.336979 0.89306 ] [ 0.893874 0.336979 0.60694 ] [ 0.186992 0.264343 0.75 ] [ 0.735657 0.922649 0.75 ] [ 0.077351 0.813008 0.75 ] [ 0.186992 0.922649 0.25 ] [ 0.077351 0.264343 0.25 ] [ 0.735657 0.813008 0.25 ] [ 0.663021 0.556895 0.89306 ] [ 0.443105 0.106126 0.60694 ] ] } "species" { "source-value" [ "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.57940927 "source-unit" "angstrom" } "c" { "source-value" 9.46998775 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.7141301025 "source-unit" "eV" } }