{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.040049 0.693231 0.300854 ] [ 0.193231 0.300854 0.459951 ] [ 0.806769 0.699146 0.540049 ] [ 0.459951 0.193231 0.300854 ] [ 0.040049 0.806769 0.800854 ] [ 0.306769 0.699146 0.959951 ] [ 0.693231 0.300854 0.040049 ] [ 0.959951 0.193231 0.199146 ] [ 0.800854 0.459951 0.306769 ] [ 0.959951 0.306769 0.699146 ] [ 0.540049 0.693231 0.199146 ] [ 0.540049 0.806769 0.699146 ] [ 0.806769 0.800854 0.040049 ] [ 0.699146 0.540049 0.806769 ] [ 0.693231 0.199146 0.540049 ] [ 0.300854 0.459951 0.193231 ] [ 0.193231 0.199146 0.959951 ] [ 0.300854 0.040049 0.693231 ] [ 0.800854 0.040049 0.806769 ] [ 0.306769 0.800854 0.459951 ] [ 0.699146 0.959951 0.306769 ] [ 0.199146 0.540049 0.693231 ] [ 0.199146 0.959951 0.193231 ] [ 0.459951 0.306769 0.800854 ] [ 0.23135 0.76865 0.26865 ] [ 0.661419 0.161419 0.338581 ] [ 0.338581 0.661419 0.161419 ] [ 0.73135 0.73135 0.73135 ] [ 0.23135 0.73135 0.76865 ] [ 0.338581 0.838581 0.661419 ] [ 0.76865 0.23135 0.73135 ] [ 0.838581 0.661419 0.338581 ] [ 0.26865 0.26865 0.26865 ] [ 0.73135 0.76865 0.23135 ] [ 0.661419 0.338581 0.838581 ] [ 0.161419 0.338581 0.661419 ] [ 0.76865 0.26865 0.23135 ] [ 0.838581 0.838581 0.838581 ] [ 0.26865 0.23135 0.76865 ] [ 0.161419 0.161419 0.161419 ] [ 0.543973 0.691358 0.461798 ] [ 0.308642 0.961798 0.956027 ] [ 0.456027 0.308642 0.538202 ] [ 0.5 0 0.5 ] [ 0.538202 0.456027 0.308642 ] [ 0.691358 0.461798 0.543973 ] [ 0.808642 0.961798 0.543973 ] [ 0.956027 0.191358 0.461798 ] [ 0.808642 0.538202 0.043973 ] [ 0 0 0 ] [ 0.456027 0.191358 0.038202 ] [ 0.543973 0.808642 0.961798 ] [ 0.461798 0.956027 0.191358 ] [ 0.961798 0.543973 0.808642 ] [ 0.043973 0.691358 0.038202 ] [ 0.038202 0.456027 0.191358 ] [ 0.538202 0.043973 0.808642 ] [ 0 0.5 0.5 ] [ 0.956027 0.308642 0.961798 ] [ 0.308642 0.538202 0.456027 ] [ 0.961798 0.956027 0.308642 ] [ 0.461798 0.543973 0.691358 ] [ 0.5 0.5 0 ] [ 0.038202 0.043973 0.691358 ] [ 0.191358 0.461798 0.956027 ] [ 0.043973 0.808642 0.538202 ] [ 0.191358 0.038202 0.456027 ] [ 0.691358 0.038202 0.043973 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 12.04679377 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 3.058403425 "source-unit" "eV" } }