{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_522" } "basis-atom-coordinates" { "source-value" [ [ 0.387236 0.693618 0.416667 ] [ 0.009404 0.018808 0.75 ] [ 0.306382 0.693618 0.083333 ] [ 0.662025 0.32405 0.75 ] [ 0.306382 0.612764 0.75 ] [ 0.018808 0.009404 0.916667 ] [ 0.981192 0.990596 0.416667 ] [ 0.009404 0.990596 0.083333 ] [ 0.693618 0.387236 0.25 ] [ 0.990596 0.009404 0.583333 ] [ 0.337975 0.662025 0.583333 ] [ 0.337975 0.67595 0.25 ] [ 0.67595 0.337975 0.416667 ] [ 0.990596 0.981192 0.25 ] [ 0.662025 0.337975 0.083333 ] [ 0.612764 0.306382 0.916667 ] [ 0.32405 0.662025 0.916667 ] [ 0.693618 0.306382 0.583333 ] [ 0.950243 0.627805 0.994871 ] [ 0 0.690912 0.666667 ] [ 0 0.309088 0.166667 ] [ 0.677562 0.049757 0.328205 ] [ 0.690912 0 0 ] [ 0.627805 0.950243 0.671795 ] [ 0.322438 0.372195 0.005129 ] [ 0.372195 0.049757 0.171795 ] [ 0.372195 0.322438 0.661538 ] [ 0.309088 0.309088 0.333333 ] [ 0.309088 0 0.5 ] [ 0.677562 0.627805 0.505129 ] [ 0.950243 0.322438 0.838462 ] [ 0.627805 0.677562 0.161538 ] [ 0.322438 0.950243 0.828205 ] [ 0.049757 0.677562 0.338462 ] [ 0.049757 0.372195 0.494871 ] [ 0.690912 0.690912 0.833333 ] [ 0.318442 0.27943 0.96148 ] [ 0.77251 0.322686 0.836568 ] [ 0 0.130748 0.166667 ] [ 0.869252 0 0 ] [ 0.608761 0.008813 0.044544 ] [ 0.677314 0.22749 0.330098 ] [ 0.27943 0.960988 0.128147 ] [ 0.326195 0.292098 0.050188 ] [ 0.599948 0.608761 0.877878 ] [ 0.550176 0.22749 0.169902 ] [ 0.400052 0.008813 0.455456 ] [ 0.22749 0.677314 0.336568 ] [ 0.550176 0.322686 0.663432 ] [ 0.77251 0.449824 0.996765 ] [ 0.677314 0.449824 0.503235 ] [ 0.449824 0.677314 0.163432 ] [ 0.318442 0.039012 0.871853 ] [ 0.681558 0.72057 0.46148 ] [ 0.400052 0.391239 0.377878 ] [ 0.707902 0.034097 0.716855 ] [ 0.965903 0.292098 0.449812 ] [ 0.326195 0.034097 0.783145 ] [ 0.991187 0.599948 0.711211 ] [ 0.869252 0.869252 0.833333 ] [ 0.72057 0.681558 0.205186 ] [ 0.130748 0.130748 0.333333 ] [ 0.960988 0.27943 0.53852 ] [ 0.322686 0.77251 0.830098 ] [ 0.391239 0.400052 0.288789 ] [ 0.391239 0.991187 0.544544 ] [ 0 0.869252 0.666667 ] [ 0.039012 0.318442 0.794814 ] [ 0.008813 0.400052 0.211211 ] [ 0.608761 0.599948 0.788789 ] [ 0.22749 0.550176 0.496765 ] [ 0.034097 0.326195 0.883522 ] [ 0.673805 0.707902 0.550188 ] [ 0.991187 0.391239 0.122122 ] [ 0.008813 0.608761 0.622122 ] [ 0.039012 0.72057 0.03852 ] [ 0.965903 0.673805 0.383522 ] [ 0.292098 0.326195 0.616478 ] [ 0.707902 0.673805 0.116478 ] [ 0.681558 0.960988 0.371853 ] [ 0.72057 0.039012 0.628147 ] [ 0.130748 0 0.5 ] [ 0.673805 0.965903 0.283145 ] [ 0.449824 0.77251 0.669902 ] [ 0.292098 0.965903 0.216855 ] [ 0.27943 0.318442 0.705186 ] [ 0.599948 0.991187 0.955456 ] [ 0.034097 0.707902 0.949812 ] [ 0.960988 0.681558 0.294814 ] [ 0.322686 0.550176 0.003235 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 7.28334989205 "source-unit" "angstrom" } "c" { "source-value" 25.567819 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.480513277 "source-unit" "eV" } }