{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.867471 0.867471 0.867471 ] [ 0.867471 0.132529 0.132529 ] [ 0.132529 0.867471 0.132529 ] [ 0.132529 0.132529 0.867471 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.367471 0.367471 0.632529 ] [ 0.367471 0.632529 0.367471 ] [ 0.632529 0.367471 0.367471 ] [ 0.632529 0.632529 0.632529 ] [ 0.841412 0.5 0 ] [ 0 0.841412 0.5 ] [ 0 0.5 0.341412 ] [ 0 0.5 0.658588 ] [ 0 0.158588 0.5 ] [ 0.158588 0.5 0 ] [ 0.341412 0 0.5 ] [ 0.5 0 0.841412 ] [ 0.5 0 0.158588 ] [ 0.5 0.341412 0 ] [ 0.5 0.658588 0 ] [ 0.658588 0 0.5 ] [ 0.789949 0.833175 0.494028 ] [ 0.789949 0.166825 0.505972 ] [ 0.833175 0.494028 0.789949 ] [ 0.833175 0.505972 0.210051 ] [ 0.86002 0.5 0.5 ] [ 0.897084 0.897084 0.102916 ] [ 0.897084 0.102916 0.897084 ] [ 0.005972 0.710051 0.666825 ] [ 0.005972 0.289949 0.333175 ] [ 0 0.36002 0 ] [ 0 0.63998 0 ] [ 0 0 0.36002 ] [ 0 0 0.63998 ] [ 0.994028 0.289949 0.666825 ] [ 0.994028 0.710051 0.333175 ] [ 0.102916 0.897084 0.897084 ] [ 0.102916 0.102916 0.102916 ] [ 0.13998 0.5 0.5 ] [ 0.166825 0.505972 0.789949 ] [ 0.166825 0.494028 0.210051 ] [ 0.210051 0.833175 0.505972 ] [ 0.210051 0.166825 0.494028 ] [ 0.289949 0.333175 0.005972 ] [ 0.289949 0.666825 0.994028 ] [ 0.333175 0.005972 0.289949 ] [ 0.333175 0.994028 0.710051 ] [ 0.36002 0 0 ] [ 0.397084 0.397084 0.397084 ] [ 0.397084 0.602916 0.602916 ] [ 0.505972 0.789949 0.166825 ] [ 0.505972 0.210051 0.833175 ] [ 0.5 0.86002 0.5 ] [ 0.5 0.13998 0.5 ] [ 0.5 0.5 0.86002 ] [ 0.5 0.5 0.13998 ] [ 0.494028 0.789949 0.833175 ] [ 0.494028 0.210051 0.166825 ] [ 0.602916 0.397084 0.602916 ] [ 0.602916 0.602916 0.397084 ] [ 0.63998 0 0 ] [ 0.666825 0.005972 0.710051 ] [ 0.666825 0.994028 0.289949 ] [ 0.710051 0.666825 0.005972 ] [ 0.710051 0.333175 0.994028 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.49239641 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.43645054617647 "source-unit" "eV" } }