\begin{thebibliography}{33}
\expandafter\ifx\csname natexlab\endcsname\relax\def\natexlab#1{#1}\fi
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  \def\bibnamefont#1{#1}\fi
\expandafter\ifx\csname bibfnamefont\endcsname\relax
  \def\bibfnamefont#1{#1}\fi
\expandafter\ifx\csname citenamefont\endcsname\relax
  \def\citenamefont#1{#1}\fi
\expandafter\ifx\csname url\endcsname\relax
  \def\url#1{\texttt{#1}}\fi
\expandafter\ifx\csname urlprefix\endcsname\relax\def\urlprefix{URL }\fi
\providecommand{\bibinfo}[2]{#2}
\providecommand{\eprint}[2][]{\url{#2}}

\bibitem[{\citenamefont{Hoard et~al.}(1951)\citenamefont{Hoard, Geller, and
  Hughes}}]{Hoard51}
\bibinfo{author}{\bibfnamefont{J.~L.} \bibnamefont{Hoard}},
  \bibinfo{author}{\bibfnamefont{S.}~\bibnamefont{Geller}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{R.~E.} \bibnamefont{Hughes}},
  \bibinfo{journal}{J. Am. Chem. Soc.} \textbf{\bibinfo{volume}{73}},
  \bibinfo{pages}{1892} (\bibinfo{year}{1951}).

\bibitem[{\citenamefont{Hoard et~al.}(1958)\citenamefont{Hoard, Hughes, and
  Sands}}]{Hoard58}
\bibinfo{author}{\bibfnamefont{J.~L.} \bibnamefont{Hoard}},
  \bibinfo{author}{\bibfnamefont{R.~E.} \bibnamefont{Hughes}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{D.~E.} \bibnamefont{Sands}},
  \bibinfo{journal}{J. Am. chem. Soc.} \textbf{\bibinfo{volume}{80}},
  \bibinfo{pages}{4507} (\bibinfo{year}{1958}).

\bibitem[{\citenamefont{McCarty et~al.}(1958)\citenamefont{McCarty, Kasper,
  Horn, Decker, and Newkirk}}]{McCarty}
\bibinfo{author}{\bibfnamefont{L.~V.} \bibnamefont{McCarty}},
  \bibinfo{author}{\bibfnamefont{J.~S.} \bibnamefont{Kasper}},
  \bibinfo{author}{\bibfnamefont{F.~H.} \bibnamefont{Horn}},
  \bibinfo{author}{\bibfnamefont{B.~F.} \bibnamefont{Decker}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{A.~E.}
  \bibnamefont{Newkirk}}, \bibinfo{journal}{J. Am. Chem. Soc.}
  \textbf{\bibinfo{volume}{80}}, \bibinfo{pages}{2592} (\bibinfo{year}{1958}).

\bibitem[{\citenamefont{Decker and Kasper}(1959)}]{Decker}
\bibinfo{author}{\bibfnamefont{B.~F.} \bibnamefont{Decker}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.~S.} \bibnamefont{Kasper}},
  \bibinfo{journal}{Acta Cryst.} \textbf{\bibinfo{volume}{12}},
  \bibinfo{pages}{503} (\bibinfo{year}{1959}).

\bibitem[{\citenamefont{Hughes et~al.}(1963)\citenamefont{Hughes, Kennard,
  Sullenger, Weakliem, Sands, and Hoard}}]{Hughes}
\bibinfo{author}{\bibfnamefont{R.~E.} \bibnamefont{Hughes}},
  \bibinfo{author}{\bibfnamefont{C.~H.~L.} \bibnamefont{Kennard}},
  \bibinfo{author}{\bibfnamefont{D.~B.} \bibnamefont{Sullenger}},
  \bibinfo{author}{\bibfnamefont{H.~A.} \bibnamefont{Weakliem}},
  \bibinfo{author}{\bibfnamefont{D.~E.} \bibnamefont{Sands}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.~L.} \bibnamefont{Hoard}},
  \bibinfo{journal}{J. Am. Chem. Soc.} \textbf{\bibinfo{volume}{85}},
  \bibinfo{pages}{361} (\bibinfo{year}{1963}).

\bibitem[{\citenamefont{Vlasse et~al.}(1979)\citenamefont{Vlasse, Naslain,
  Kasper, and Ploog}}]{Vlasse}
\bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{Vlasse}},
  \bibinfo{author}{\bibfnamefont{R.}~\bibnamefont{Naslain}},
  \bibinfo{author}{\bibfnamefont{J.~S.} \bibnamefont{Kasper}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{K.}~\bibnamefont{Ploog}},
  \bibinfo{journal}{J. Solid State Chem.} \textbf{\bibinfo{volume}{28}},
  \bibinfo{pages}{289} (\bibinfo{year}{1979}).

\bibitem[{\citenamefont{Masago et~al.}(2006)\citenamefont{Masago, Shirai, and
  Katayama-Yoshida}}]{Masago06}
\bibinfo{author}{\bibfnamefont{A.}~\bibnamefont{Masago}},
  \bibinfo{author}{\bibfnamefont{K.}~\bibnamefont{Shirai}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{H.}~\bibnamefont{Katayama-Yoshida}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{73}},
  \bibinfo{pages}{104102} (\bibinfo{year}{2006}).

\bibitem[{\citenamefont{Mihalkovic and Widom}(2004)}]{Mihalkovic04}
\bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{Mihalkovic}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{Widom}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{70}},
  \bibinfo{pages}{144107} (\bibinfo{year}{2004}).

\bibitem[{\citenamefont{Prasad et~al.}(2005)\citenamefont{Prasad,
  Balakrishnarajan, and Jemmis}}]{Jemmis05}
\bibinfo{author}{\bibfnamefont{D.~L. V.~K.} \bibnamefont{Prasad}},
  \bibinfo{author}{\bibfnamefont{M.~M.} \bibnamefont{Balakrishnarajan}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{E.~D.}
  \bibnamefont{Jemmis}}, \bibinfo{journal}{Phys. Rev. B}
  \textbf{\bibinfo{volume}{72}}, \bibinfo{pages}{195102}
  (\bibinfo{year}{2005}).

\bibitem[{\citenamefont{van Setten et~al.}(2007)\citenamefont{van Setten,
  Uijttewaal, de~Wijs, and de~Groot}}]{Setten07}
\bibinfo{author}{\bibfnamefont{M.~J.} \bibnamefont{van Setten}},
  \bibinfo{author}{\bibfnamefont{M.~A.} \bibnamefont{Uijttewaal}},
  \bibinfo{author}{\bibfnamefont{G.~A.} \bibnamefont{de~Wijs}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{R.~A.}
  \bibnamefont{de~Groot}}, \bibinfo{journal}{J. Am. Chem. Soc.}
  \textbf{\bibinfo{volume}{129}}, \bibinfo{pages}{2458} (\bibinfo{year}{2007}).

\bibitem[{\citenamefont{Werheit and Franz}(1986)}]{Werheit86}
\bibinfo{author}{\bibfnamefont{H.}~\bibnamefont{Werheit}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{R.}~\bibnamefont{Franz}}, \bibinfo{journal}{J.
  Less-Common Met.} \textbf{\bibinfo{volume}{117}}, \bibinfo{pages}{163}
  (\bibinfo{year}{1986}).

\bibitem[{\citenamefont{Longuet-Higgins and de~V.~Roberts}(1955)}]{Higgins55}
\bibinfo{author}{\bibfnamefont{H.~C.} \bibnamefont{Longuet-Higgins}}
  \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{de~V.~Roberts}},
  \bibinfo{journal}{Proc. Roy. Soc. London A} \textbf{\bibinfo{volume}{230}},
  \bibinfo{pages}{110} (\bibinfo{year}{1955}).

\bibitem[{\citenamefont{Lipscomb}(1981)}]{Lipscomb81}
\bibinfo{author}{\bibfnamefont{W.~N.} \bibnamefont{Lipscomb}},
  \bibinfo{journal}{J. Less-Common Met.} \textbf{\bibinfo{volume}{82}},
  \bibinfo{pages}{1} (\bibinfo{year}{1981}).

\bibitem[{\citenamefont{Jemmis and Balakrishnarajan}(2001)}]{Jemmis01}
\bibinfo{author}{\bibfnamefont{E.~D.} \bibnamefont{Jemmis}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{M.~M.} \bibnamefont{Balakrishnarajan}},
  \bibinfo{journal}{J. Am. chem. Soc.} \textbf{\bibinfo{volume}{123}},
  \bibinfo{pages}{4324} (\bibinfo{year}{2001}).

\bibitem[{Wyc()}]{Wyckoff}
\bibinfo{note}{A "Wyckoff position" is a group of symmetry-equivalent atomic
  sites.}

\bibitem[{\citenamefont{Geist et~al.}(1970)\citenamefont{Geist, Kloss, and
  Follner}}]{Geist}
\bibinfo{author}{\bibfnamefont{D.}~\bibnamefont{Geist}},
  \bibinfo{author}{\bibfnamefont{R.}~\bibnamefont{Kloss}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{H.}~\bibnamefont{Follner}},
  \bibinfo{journal}{Acta Cryst.} \textbf{\bibinfo{volume}{26}},
  \bibinfo{pages}{1800} (\bibinfo{year}{1970}).

\bibitem[{\citenamefont{Hoard et~al.}(1970)\citenamefont{Hoard, Sullenger,
  Kennard, and Hughes}}]{Hoard70}
\bibinfo{author}{\bibfnamefont{J.~L.} \bibnamefont{Hoard}},
  \bibinfo{author}{\bibfnamefont{D.~B.} \bibnamefont{Sullenger}},
  \bibinfo{author}{\bibfnamefont{C.~H.~L.} \bibnamefont{Kennard}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{R.~E.}
  \bibnamefont{Hughes}}, \bibinfo{journal}{J. Solid State Chem.}
  \textbf{\bibinfo{volume}{1}}, \bibinfo{pages}{268} (\bibinfo{year}{1970}).

\bibitem[{\citenamefont{Callmer}(1977)}]{Callmer}
\bibinfo{author}{\bibfnamefont{B.}~\bibnamefont{Callmer}},
  \bibinfo{journal}{Acta Cryst. B} \textbf{\bibinfo{volume}{33}},
  \bibinfo{pages}{1951} (\bibinfo{year}{1977}).

\bibitem[{\citenamefont{Slack et~al.}(1988)\citenamefont{Slack, Hejna, and
  Kasper}}]{Slack}
\bibinfo{author}{\bibfnamefont{G.~A.} \bibnamefont{Slack}},
  \bibinfo{author}{\bibfnamefont{C.~I.} \bibnamefont{Hejna}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.~S.} \bibnamefont{Kasper}},
  \bibinfo{journal}{J. Solid State Chem.} \textbf{\bibinfo{volume}{76}},
  \bibinfo{pages}{52} (\bibinfo{year}{1988}).

\bibitem[{\citenamefont{Kresse and Furthmuller}(1996)}]{Kresse96}
\bibinfo{author}{\bibfnamefont{G.}~\bibnamefont{Kresse}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.}~\bibnamefont{Furthmuller}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{54}},
  \bibinfo{pages}{11169} (\bibinfo{year}{1996}).

\bibitem[{\citenamefont{Blochl}(1994)}]{Blochl94}
\bibinfo{author}{\bibfnamefont{P.}~\bibnamefont{Blochl}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{50}},
  \bibinfo{pages}{17953} (\bibinfo{year}{1994}).

\bibitem[{\citenamefont{Kresse and Joubert}(1999)}]{Kresse99}
\bibinfo{author}{\bibfnamefont{G.}~\bibnamefont{Kresse}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{D.}~\bibnamefont{Joubert}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{59}},
  \bibinfo{pages}{1758} (\bibinfo{year}{1999}).

\bibitem[{\citenamefont{Perdew and Wang}(1992)}]{PW91}
\bibinfo{author}{\bibfnamefont{J.~P.} \bibnamefont{Perdew}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{Y.}~\bibnamefont{Wang}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{45}},
  \bibinfo{pages}{13244} (\bibinfo{year}{1992}).

\bibitem[{\citenamefont{Boustani}(1995)}]{Boustani95}
\bibinfo{author}{\bibfnamefont{I.}~\bibnamefont{Boustani}},
  \bibinfo{journal}{Chem. Phys. Lett.} \textbf{\bibinfo{volume}{233}},
  \bibinfo{pages}{273} (\bibinfo{year}{1995}).

\bibitem[{\citenamefont{Marlid et~al.}(2001)\citenamefont{Marlid, Larsson, and
  Carlsson}}]{Marlid01}
\bibinfo{author}{\bibfnamefont{B.}~\bibnamefont{Marlid}},
  \bibinfo{author}{\bibfnamefont{K.}~\bibnamefont{Larsson}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.-O.} \bibnamefont{Carlsson}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{64}},
  \bibinfo{pages}{184107} (\bibinfo{year}{2001}).

\bibitem[{\citenamefont{Boustani}(1997)}]{Boustani97}
\bibinfo{author}{\bibfnamefont{A.}~\bibnamefont{Boustani}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{55}},
  \bibinfo{pages}{16426} (\bibinfo{year}{1997}).

\bibitem[{\citenamefont{Ceperly and Alder}(1980)}]{CA80}
\bibinfo{author}{\bibfnamefont{D.~M.} \bibnamefont{Ceperly}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{B.~J.} \bibnamefont{Alder}},
  \bibinfo{journal}{Phys. Rev. Lett.} \textbf{\bibinfo{volume}{45}},
  \bibinfo{pages}{566} (\bibinfo{year}{1980}).

\bibitem[{\citenamefont{Vanderbilt}(1990)}]{Vanderbilt90}
\bibinfo{author}{\bibfnamefont{D.}~\bibnamefont{Vanderbilt}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{41}},
  \bibinfo{pages}{7892} (\bibinfo{year}{1990}).

\bibitem[{VAS()}]{VASPweb}
\bibinfo{howpublished}{http://cms.mpi.univie.ac.at/vasp/vasp/node239.html}.

\bibitem[{\citenamefont{Mihalkovi\v{c} and Widom}()}]{www}
\bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{Mihalkovi\v{c}}}
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{M.}~\bibnamefont{Widom}},
  \bibinfo{howpublished}{Energetic and structural details are available at web
  site http://alloy.phys.cmu.edu/published}.

\bibitem[{\citenamefont{Chacko et~al.}(2003)\citenamefont{Chacko, Kanhere, and
  Boustani}}]{Boustani03}
\bibinfo{author}{\bibfnamefont{S.}~\bibnamefont{Chacko}},
  \bibinfo{author}{\bibfnamefont{D.~G.} \bibnamefont{Kanhere}},
  \bibnamefont{and} \bibinfo{author}{\bibfnamefont{I.}~\bibnamefont{Boustani}},
  \bibinfo{journal}{Phys. Rev. B} \textbf{\bibinfo{volume}{68}},
  \bibinfo{pages}{035414} (\bibinfo{year}{2003}).

\bibitem[{\citenamefont{Lundstrom et~al.}(1998)\citenamefont{Lundstrom,
  Lonnberg, and Bauer}}]{Lundstrom98}
\bibinfo{author}{\bibfnamefont{T.}~\bibnamefont{Lundstrom}},
  \bibinfo{author}{\bibfnamefont{B.}~\bibnamefont{Lonnberg}}, \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{J.}~\bibnamefont{Bauer}}, \bibinfo{journal}{J.
  All. Comp.} \textbf{\bibinfo{volume}{267}}, \bibinfo{pages}{54}
  (\bibinfo{year}{1998}).

\bibitem[{\citenamefont{Landau and Lifshitz}(1969)}]{LL}
\bibinfo{author}{\bibfnamefont{L.~D.} \bibnamefont{Landau}} \bibnamefont{and}
  \bibinfo{author}{\bibfnamefont{E.~M.} \bibnamefont{Lifshitz}},
  \emph{\bibinfo{title}{Statistical Physics}} (\bibinfo{publisher}{Pergamon,
  Oxford}, \bibinfo{year}{1969}).

\end{thebibliography}
