{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.706634 0 ] [ 0 0.293366 0 ] [ 0 0 0.706634 ] [ 0.293366 0 0 ] [ 0.706634 0 0 ] [ 0 0 0.293366 ] [ 0.25 0.504107 0.75 ] [ 0.25 0.995893 0.75 ] [ 0.25 0.75 0.504107 ] [ 0.495893 0.75 0.75 ] [ 0.004107 0.75 0.75 ] [ 0.25 0.75 0.995893 ] [ 0 0.206634 0.5 ] [ 0 0.793366 0.5 ] [ 0 0.5 0.206634 ] [ 0.293366 0.5 0.5 ] [ 0.706634 0.5 0.5 ] [ 0 0.5 0.793366 ] [ 0.25 0.004107 0.25 ] [ 0.25 0.495893 0.25 ] [ 0.25 0.25 0.004107 ] [ 0.495893 0.25 0.25 ] [ 0.004107 0.25 0.25 ] [ 0.25 0.25 0.495893 ] [ 0.5 0.706634 0.5 ] [ 0.5 0.293366 0.5 ] [ 0.5 0 0.206634 ] [ 0.793366 0 0.5 ] [ 0.206634 0 0.5 ] [ 0.5 0 0.793366 ] [ 0.75 0.504107 0.25 ] [ 0.75 0.995893 0.25 ] [ 0.75 0.75 0.004107 ] [ 0.995893 0.75 0.25 ] [ 0.504107 0.75 0.25 ] [ 0.75 0.75 0.495893 ] [ 0.5 0.206634 0 ] [ 0.5 0.793366 0 ] [ 0.5 0.5 0.706634 ] [ 0.793366 0.5 0 ] [ 0.206634 0.5 0 ] [ 0.5 0.5 0.293366 ] [ 0.75 0.004107 0.75 ] [ 0.75 0.495893 0.75 ] [ 0.75 0.25 0.504107 ] [ 0.995893 0.25 0.75 ] [ 0.504107 0.25 0.75 ] [ 0.75 0.25 0.995893 ] [ 0.842571 0.842571 0.842571 ] [ 0.841259 0.841259 0.158741 ] [ 0.841259 0.158741 0.841259 ] [ 0.158741 0.158741 0.158741 ] [ 0.158741 0.841259 0.841259 ] [ 0.157429 0.157429 0.842571 ] [ 0.157429 0.842571 0.157429 ] [ 0.842571 0.157429 0.157429 ] [ 0.825892 0.325892 0.174108 ] [ 0.825892 0.174108 0.325892 ] [ 0.674108 0.174108 0.174108 ] [ 0.674108 0.325892 0.325892 ] [ 0.5 0.5 0.5 ] [ 0.362196 0.637804 0.637804 ] [ 0.362196 0.862196 0.862196 ] [ 0.137804 0.862196 0.637804 ] [ 0.137804 0.637804 0.862196 ] [ 0.842571 0.342571 0.342571 ] [ 0.841259 0.341259 0.658741 ] [ 0.841259 0.658741 0.341259 ] [ 0.158741 0.658741 0.658741 ] [ 0.158741 0.341259 0.341259 ] [ 0.157429 0.657429 0.342571 ] [ 0.157429 0.342571 0.657429 ] [ 0.842571 0.657429 0.657429 ] [ 0.825892 0.825892 0.674108 ] [ 0.825892 0.674108 0.825892 ] [ 0.674108 0.674108 0.674108 ] [ 0.674108 0.825892 0.825892 ] [ 0.5 0 0 ] [ 0.362196 0.137804 0.137804 ] [ 0.362196 0.362196 0.362196 ] [ 0.137804 0.362196 0.137804 ] [ 0.137804 0.137804 0.362196 ] [ 0.342571 0.842571 0.342571 ] [ 0.341259 0.841259 0.658741 ] [ 0.341259 0.158741 0.341259 ] [ 0.658741 0.158741 0.658741 ] [ 0.658741 0.841259 0.341259 ] [ 0.657429 0.157429 0.342571 ] [ 0.657429 0.842571 0.657429 ] [ 0.342571 0.157429 0.657429 ] [ 0.325892 0.325892 0.674108 ] [ 0.325892 0.174108 0.825892 ] [ 0.174108 0.174108 0.674108 ] [ 0.174108 0.325892 0.825892 ] [ 0 0.5 0 ] [ 0.862196 0.637804 0.137804 ] [ 0.862196 0.862196 0.362196 ] [ 0.637804 0.862196 0.137804 ] [ 0.637804 0.637804 0.362196 ] [ 0.342571 0.342571 0.842571 ] [ 0.341259 0.341259 0.158741 ] [ 0.341259 0.658741 0.841259 ] [ 0.658741 0.658741 0.158741 ] [ 0.658741 0.341259 0.841259 ] [ 0.657429 0.657429 0.842571 ] [ 0.657429 0.342571 0.157429 ] [ 0.342571 0.657429 0.157429 ] [ 0.325892 0.825892 0.174108 ] [ 0.325892 0.674108 0.325892 ] [ 0.174108 0.674108 0.174108 ] [ 0.174108 0.825892 0.325892 ] [ 0 0 0.5 ] [ 0.862196 0.137804 0.637804 ] [ 0.862196 0.362196 0.862196 ] [ 0.637804 0.362196 0.637804 ] [ 0.637804 0.137804 0.862196 ] [ 0.750776 0.885634 0.114366 ] [ 0.750776 0.114366 0.885634 ] [ 0.114366 0.885634 0.750776 ] [ 0.114366 0.750776 0.885634 ] [ 0.885634 0.249224 0.885634 ] [ 0.069113 0.569113 0.930887 ] [ 0.885634 0.885634 0.249224 ] [ 0.249224 0.114366 0.114366 ] [ 0.75 0.25 0.25 ] [ 0.430887 0.569113 0.569113 ] [ 0.430887 0.930887 0.930887 ] [ 0.069113 0.930887 0.569113 ] [ 0.750782 0.113579 0.113579 ] [ 0.886421 0.886421 0.750782 ] [ 0.113579 0.886421 0.249218 ] [ 0.113579 0.249218 0.886421 ] [ 0.886421 0.750782 0.886421 ] [ 0.249218 0.113579 0.886421 ] [ 0.249218 0.886421 0.113579 ] [ 0.886421 0.113579 0.249218 ] [ 0.886421 0.249218 0.113579 ] [ 0.113579 0.750782 0.113579 ] [ 0.113579 0.113579 0.750782 ] [ 0.750782 0.886421 0.886421 ] [ 0.249224 0.885634 0.885634 ] [ 0.114366 0.114366 0.249224 ] [ 0.885634 0.114366 0.750776 ] [ 0.885634 0.750776 0.114366 ] [ 0.114366 0.249224 0.114366 ] [ 0.750776 0.385634 0.614366 ] [ 0.750776 0.614366 0.385634 ] [ 0.114366 0.385634 0.250776 ] [ 0.114366 0.250776 0.385634 ] [ 0.885634 0.749224 0.385634 ] [ 0.069113 0.069113 0.430887 ] [ 0.885634 0.385634 0.749224 ] [ 0.249224 0.614366 0.614366 ] [ 0.75 0.75 0.75 ] [ 0.430887 0.069113 0.069113 ] [ 0.430887 0.430887 0.430887 ] [ 0.069113 0.430887 0.069113 ] [ 0.750782 0.613579 0.613579 ] [ 0.886421 0.386421 0.250782 ] [ 0.113579 0.386421 0.749218 ] [ 0.113579 0.749218 0.386421 ] [ 0.886421 0.250782 0.386421 ] [ 0.249218 0.613579 0.386421 ] [ 0.249218 0.386421 0.613579 ] [ 0.886421 0.613579 0.749218 ] [ 0.886421 0.749218 0.613579 ] [ 0.113579 0.250782 0.613579 ] [ 0.113579 0.613579 0.250782 ] [ 0.750782 0.386421 0.386421 ] [ 0.249224 0.385634 0.385634 ] [ 0.114366 0.614366 0.749224 ] [ 0.885634 0.614366 0.250776 ] [ 0.885634 0.250776 0.614366 ] [ 0.114366 0.749224 0.614366 ] [ 0.250776 0.885634 0.614366 ] [ 0.250776 0.114366 0.385634 ] [ 0.614366 0.885634 0.250776 ] [ 0.614366 0.750776 0.385634 ] [ 0.385634 0.249224 0.385634 ] [ 0.569113 0.569113 0.430887 ] [ 0.385634 0.885634 0.749224 ] [ 0.749224 0.114366 0.614366 ] [ 0.25 0.25 0.75 ] [ 0.930887 0.569113 0.069113 ] [ 0.930887 0.930887 0.430887 ] [ 0.569113 0.930887 0.069113 ] [ 0.250782 0.113579 0.613579 ] [ 0.386421 0.886421 0.250782 ] [ 0.613579 0.886421 0.749218 ] [ 0.613579 0.249218 0.386421 ] [ 0.386421 0.750782 0.386421 ] [ 0.749218 0.113579 0.386421 ] [ 0.749218 0.886421 0.613579 ] [ 0.386421 0.113579 0.749218 ] [ 0.386421 0.249218 0.613579 ] [ 0.613579 0.750782 0.613579 ] [ 0.613579 0.113579 0.250782 ] [ 0.250782 0.886421 0.386421 ] [ 0.749224 0.885634 0.385634 ] [ 0.614366 0.114366 0.749224 ] [ 0.385634 0.114366 0.250776 ] [ 0.385634 0.750776 0.614366 ] [ 0.614366 0.249224 0.614366 ] [ 0.250776 0.385634 0.114366 ] [ 0.250776 0.614366 0.885634 ] [ 0.614366 0.385634 0.750776 ] [ 0.614366 0.250776 0.885634 ] [ 0.385634 0.749224 0.885634 ] [ 0.569113 0.069113 0.930887 ] [ 0.385634 0.385634 0.249224 ] [ 0.749224 0.614366 0.114366 ] [ 0.25 0.75 0.25 ] [ 0.930887 0.069113 0.569113 ] [ 0.930887 0.430887 0.930887 ] [ 0.569113 0.430887 0.569113 ] [ 0.250782 0.613579 0.113579 ] [ 0.386421 0.386421 0.750782 ] [ 0.613579 0.386421 0.249218 ] [ 0.613579 0.749218 0.886421 ] [ 0.386421 0.250782 0.886421 ] [ 0.749218 0.613579 0.886421 ] [ 0.749218 0.386421 0.113579 ] [ 0.386421 0.613579 0.249218 ] [ 0.386421 0.749218 0.113579 ] [ 0.613579 0.250782 0.113579 ] [ 0.613579 0.613579 0.750782 ] [ 0.250782 0.386421 0.886421 ] [ 0.749224 0.385634 0.885634 ] [ 0.614366 0.614366 0.249224 ] [ 0.385634 0.614366 0.750776 ] [ 0.385634 0.250776 0.114366 ] [ 0.614366 0.749224 0.114366 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "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" "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" "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" 14.0875748276 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.821893076551724 "source-unit" "eV" } }