{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0 0.711958 0.5 ] [ 0.711958 0 0.5 ] [ 0.288042 0.288042 0.5 ] [ 0.629542 0.629542 0 ] [ 0 0.370458 0 ] [ 0.370458 0 0 ] [ 0.666667 0.333333 0.502407 ] [ 0.333333 0.666667 0.497593 ] [ 0 0 0 ] [ 0.777206 0.253682 0.294948 ] [ 0.746318 0.523524 0.294948 ] [ 0.476476 0.222794 0.294948 ] [ 0.523524 0.746318 0.705052 ] [ 0.222794 0.476476 0.705052 ] [ 0.253682 0.777206 0.705052 ] [ 0.411682 0.555227 0.28895 ] [ 0.444773 0.856454 0.28895 ] [ 0.143546 0.588318 0.28895 ] [ 0.915133 0.108508 0.800042 ] [ 0.891492 0.806625 0.800042 ] [ 0.193375 0.084867 0.800042 ] [ 0.806625 0.891492 0.199958 ] [ 0.084867 0.193375 0.199958 ] [ 0.108508 0.915133 0.199958 ] [ 0.555227 0.411682 0.71105 ] [ 0.588318 0.143546 0.71105 ] [ 0.856454 0.444773 0.71105 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Ca" "Ca" "Ca" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 9.07121723866 "source-unit" "angstrom" } "c" { "source-value" 5.11669844 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.585937713333333 "source-unit" "eV" } }