{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Fd3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.75 0.25 0.25 ] [ 0.875 0.125 0.875 ] [ 0.125 0.875 0.875 ] [ 0.125 0.125 0.125 ] [ 0.875 0.875 0.125 ] [ 0 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0.875 0.625 0.375 ] [ 0.125 0.375 0.375 ] [ 0.125 0.625 0.625 ] [ 0.875 0.375 0.625 ] [ 0.5 0 0 ] [ 0.25 0.25 0.75 ] [ 0.375 0.125 0.375 ] [ 0.625 0.875 0.375 ] [ 0.625 0.125 0.625 ] [ 0.375 0.875 0.625 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.375 0.625 0.875 ] [ 0.625 0.375 0.875 ] [ 0.625 0.625 0.125 ] [ 0.375 0.375 0.125 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0.75 0.75 0.25 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.25 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0.75 ] [ 0.5 0.5 0 ] [ 0.617897 0.193307 0.01273 ] [ 0.806693 0.51273 0.882103 ] [ 0.01273 0.382103 0.806693 ] [ 0.193307 0.01273 0.617897 ] [ 0.882103 0.193307 0.48727 ] [ 0.117897 0.806693 0.48727 ] [ 0.82999 0.17001 0.67001 ] [ 0.67001 0.17001 0.82999 ] [ 0.82999 0.32999 0.82999 ] [ 0.17001 0.82999 0.67001 ] [ 0.92001 0.07999 0.07999 ] [ 0.07999 0.07999 0.92001 ] [ 0.92001 0.92001 0.92001 ] [ 0.57999 0.42001 0.07999 ] [ 0.867897 0.943307 0.73727 ] [ 0.73727 0.132103 0.056693 ] [ 0.056693 0.26273 0.867897 ] [ 0.943307 0.26273 0.132103 ] [ 0.76273 0.367897 0.056693 ] [ 0.26273 0.132103 0.943307 ] [ 0.556693 0.23727 0.132103 ] [ 0.73727 0.867897 0.943307 ] [ 0.943307 0.73727 0.867897 ] [ 0.132103 0.056693 0.73727 ] [ 0.632103 0.443307 0.26273 ] [ 0.867897 0.056693 0.26273 ] [ 0.882103 0.306693 0.01273 ] [ 0.01273 0.117897 0.693307 ] [ 0.693307 0.98727 0.882103 ] [ 0.806693 0.98727 0.617897 ] [ 0.98727 0.882103 0.693307 ] [ 0.48727 0.117897 0.806693 ] [ 0.617897 0.693307 0.51273 ] [ 0.806693 0.01273 0.382103 ] [ 0.01273 0.882103 0.306693 ] [ 0.193307 0.51273 0.117897 ] [ 0.882103 0.693307 0.98727 ] [ 0.117897 0.306693 0.98727 ] [ 0.82999 0.67001 0.17001 ] [ 0.67001 0.67001 0.32999 ] [ 0.82999 0.82999 0.32999 ] [ 0.17001 0.32999 0.17001 ] [ 0.92001 0.57999 0.57999 ] [ 0.07999 0.57999 0.42001 ] [ 0.92001 0.42001 0.42001 ] [ 0.57999 0.92001 0.57999 ] [ 0.867897 0.443307 0.23727 ] [ 0.73727 0.632103 0.556693 ] [ 0.056693 0.76273 0.367897 ] [ 0.943307 0.76273 0.632103 ] [ 0.76273 0.867897 0.556693 ] [ 0.26273 0.632103 0.443307 ] [ 0.556693 0.73727 0.632103 ] [ 0.73727 0.367897 0.443307 ] [ 0.943307 0.23727 0.367897 ] [ 0.132103 0.556693 0.23727 ] [ 0.632103 0.943307 0.76273 ] [ 0.867897 0.556693 0.76273 ] [ 0.882103 0.806693 0.51273 ] [ 0.01273 0.617897 0.193307 ] [ 0.693307 0.48727 0.382103 ] [ 0.806693 0.48727 0.117897 ] [ 0.98727 0.382103 0.193307 ] [ 0.48727 0.617897 0.306693 ] [ 0.117897 0.193307 0.51273 ] [ 0.306693 0.51273 0.382103 ] [ 0.51273 0.382103 0.306693 ] [ 0.693307 0.01273 0.117897 ] [ 0.382103 0.193307 0.98727 ] [ 0.617897 0.806693 0.98727 ] [ 0.32999 0.17001 0.17001 ] [ 0.17001 0.17001 0.32999 ] [ 0.32999 0.32999 0.32999 ] [ 0.67001 0.82999 0.17001 ] [ 0.42001 0.07999 0.57999 ] [ 0.57999 0.07999 0.42001 ] [ 0.42001 0.92001 0.42001 ] [ 0.07999 0.42001 0.57999 ] [ 0.367897 0.943307 0.23727 ] [ 0.23727 0.132103 0.556693 ] [ 0.556693 0.26273 0.367897 ] [ 0.443307 0.26273 0.632103 ] [ 0.26273 0.367897 0.556693 ] [ 0.76273 0.132103 0.443307 ] [ 0.056693 0.23727 0.632103 ] [ 0.23727 0.867897 0.443307 ] [ 0.443307 0.73727 0.367897 ] [ 0.632103 0.056693 0.23727 ] [ 0.132103 0.443307 0.76273 ] [ 0.367897 0.056693 0.76273 ] [ 0.382103 0.306693 0.51273 ] [ 0.51273 0.117897 0.193307 ] [ 0.193307 0.98727 0.382103 ] [ 0.306693 0.98727 0.117897 ] [ 0.48727 0.882103 0.193307 ] [ 0.98727 0.117897 0.306693 ] [ 0.117897 0.693307 0.01273 ] [ 0.306693 0.01273 0.882103 ] [ 0.51273 0.882103 0.806693 ] [ 0.693307 0.51273 0.617897 ] [ 0.382103 0.693307 0.48727 ] [ 0.617897 0.306693 0.48727 ] [ 0.32999 0.67001 0.67001 ] [ 0.17001 0.67001 0.82999 ] [ 0.32999 0.82999 0.82999 ] [ 0.67001 0.32999 0.67001 ] [ 0.42001 0.57999 0.07999 ] [ 0.57999 0.57999 0.92001 ] [ 0.42001 0.42001 0.92001 ] [ 0.07999 0.92001 0.07999 ] [ 0.367897 0.443307 0.73727 ] [ 0.23727 0.632103 0.056693 ] [ 0.556693 0.76273 0.867897 ] [ 0.443307 0.76273 0.132103 ] [ 0.26273 0.867897 0.056693 ] [ 0.76273 0.632103 0.943307 ] [ 0.056693 0.73727 0.132103 ] [ 0.23727 0.367897 0.943307 ] [ 0.443307 0.23727 0.867897 ] [ 0.632103 0.556693 0.73727 ] [ 0.132103 0.943307 0.26273 ] [ 0.367897 0.556693 0.26273 ] [ 0.382103 0.806693 0.01273 ] [ 0.51273 0.617897 0.693307 ] [ 0.193307 0.48727 0.882103 ] [ 0.306693 0.48727 0.617897 ] [ 0.48727 0.382103 0.693307 ] [ 0.98727 0.617897 0.806693 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "As" "As" "As" "As" "As" "As" "As" "As" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "a" { "source-value" 17.1128112507 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 3.5035954762499997 "source-unit" "eV" } }