{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.593375 0.187004 0.75 ] [ 0.593629 0.406625 0.75 ] [ 0.812996 0.406371 0.75 ] [ 0.187004 0.593629 0.25 ] [ 0.406371 0.593375 0.25 ] [ 0.406625 0.812996 0.25 ] [ 0.441485 0.192518 0.25 ] [ 0.807482 0.248967 0.25 ] [ 0.751033 0.558515 0.25 ] [ 0.248967 0.441485 0.75 ] [ 0.192518 0.751033 0.75 ] [ 0.558515 0.807482 0.75 ] [ 0.459282 0.14701 0.440772 ] [ 0.459282 0.14701 0.059228 ] [ 0.408613 0.28961 0.25 ] [ 0.603652 0.101388 0.75 ] [ 0.71039 0.119004 0.25 ] [ 0.497736 0.396348 0.75 ] [ 0.85299 0.312273 0.440772 ] [ 0.85299 0.312273 0.059228 ] [ 0.687727 0.540718 0.059228 ] [ 0.687727 0.540718 0.440772 ] [ 0.898612 0.502264 0.75 ] [ 0.880996 0.591387 0.25 ] [ 0.119004 0.408613 0.75 ] [ 0.101388 0.497736 0.25 ] [ 0.312273 0.459282 0.559228 ] [ 0.312273 0.459282 0.940772 ] [ 0.14701 0.687727 0.940772 ] [ 0.14701 0.687727 0.559228 ] [ 0.502264 0.603652 0.25 ] [ 0.28961 0.880996 0.75 ] [ 0.396348 0.898612 0.25 ] [ 0.591387 0.71039 0.75 ] [ 0.540718 0.85299 0.940772 ] [ 0.540718 0.85299 0.559228 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "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" ] } "a" { "source-value" 10.75122033 "source-unit" "angstrom" } "c" { "source-value" 6.08899422 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.1146384226190476 "source-unit" "eV" } }