{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P312" } "basis-atom-coordinates" { "source-value" [ [ 0.661484 0.661098 0.255286 ] [ 0.66213 0.6621 0.921602 ] [ 0.667161 0.994558 0.411442 ] [ 0.667161 0.672603 0.588558 ] [ 0.3379 0.33787 0.078398 ] [ 0.66213 0.00003 0.078398 ] [ 0.3379 0.00003 0.921602 ] [ 0.999614 0.661098 0.744714 ] [ 0.005442 0.672603 0.411442 ] [ 0.999614 0.338516 0.255286 ] [ 0.338902 0.000386 0.255286 ] [ 0.005442 0.332839 0.588558 ] [ 0.661484 0.000386 0.744714 ] [ 0.99997 0.33787 0.921602 ] [ 0.99997 0.6621 0.078398 ] [ 0.338902 0.338516 0.744714 ] [ 0.327397 0.994558 0.588558 ] [ 0.327397 0.332839 0.411442 ] [ 0.333333 0.666667 0.16655 ] [ 0.666667 0.333333 0.833186 ] [ 0.666667 0.333333 0.166814 ] [ 0.333333 0.666667 0.83345 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.5 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.15630889682 "source-unit" "angstrom" } "c" { "source-value" 14.28434039 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.550921953333333 "source-unit" "eV" } }