{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.673818 0 0.25 ] [ 0.673818 0.673818 0.75 ] [ 0 0.326182 0.75 ] [ 0 0.673818 0.25 ] [ 0.326182 0 0.75 ] [ 0.326182 0.326182 0.25 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0.5 ] [ 0.333333 0.666667 0.161685 ] [ 0.666667 0.333333 0.661685 ] [ 0.666667 0.333333 0.338315 ] [ 0.333333 0.666667 0.838315 ] [ 0.333333 0.666667 0.661685 ] [ 0.666667 0.333333 0.161685 ] [ 0.666667 0.333333 0.838315 ] [ 0.333333 0.666667 0.338315 ] [ 0 0 0.65845 ] [ 0 0 0.15845 ] [ 0 0 0.34155 ] [ 0 0 0.84155 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "a" { "source-value" 5.79563271217 "source-unit" "angstrom" } "c" { "source-value" 17.51597844 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.614100208636364 "source-unit" "eV" } }