{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.499106 ] [ 0.666667 0.333333 0.000894 ] [ 0.333333 0.666667 0.500894 ] [ 0.333333 0.666667 0.999106 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.668229 0.666105 0.624455 ] [ 0.333895 0.002124 0.624455 ] [ 0.997876 0.331771 0.624455 ] [ 0.333895 0.331771 0.875545 ] [ 0.997876 0.666105 0.875545 ] [ 0.668229 0.002124 0.875545 ] [ 0.331771 0.333895 0.375545 ] [ 0.666105 0.997876 0.375545 ] [ 0.331771 0.997876 0.124455 ] [ 0.002124 0.333895 0.124455 ] [ 0.666105 0.668229 0.124455 ] [ 0.002124 0.668229 0.375545 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 5.9356119886 "source-unit" "angstrom" } "c" { "source-value" 11.59406913 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.817598522 "source-unit" "eV" } }