{ "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" [ [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0.5 ] [ 0.266599 0.266599 0.75 ] [ 0.266599 0 0.25 ] [ 0 0.266599 0.25 ] [ 0 0.733401 0.75 ] [ 0.733401 0 0.75 ] [ 0.733401 0.733401 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.615942 0.615942 0.75 ] [ 0.615942 0 0.25 ] [ 0 0.615942 0.25 ] [ 0 0.384058 0.75 ] [ 0.384058 0 0.75 ] [ 0.384058 0.384058 0.25 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zn" "Zn" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "a" { "source-value" 8.83727715 "source-unit" "angstrom" } "c" { "source-value" 5.9563524 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.454955505 "source-unit" "eV" } }