{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.199278 0.800722 0.821462 ] [ 0.800722 0.199278 0.178538 ] [ 0.398555 0.199278 0.178538 ] [ 0.601445 0.800722 0.821462 ] [ 0.199278 0.398555 0.821462 ] [ 0.800722 0.601445 0.178538 ] [ 0.333333 0.666667 0.122346 ] [ 0.666667 0.333333 0.877654 ] [ 0.645336 0.822668 0.654656 ] [ 0.822668 0.177332 0.345344 ] [ 0.354664 0.177332 0.345344 ] [ 0.177332 0.822668 0.654656 ] [ 0.822668 0.645336 0.345344 ] [ 0.177332 0.354664 0.654656 ] ] } "species" { "source-value" [ "Zn" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.35584158719 "source-unit" "angstrom" } "c" { "source-value" 5.74483436 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.605107225555556 "source-unit" "eV" } }