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2000-06-05: region 1 radius adjustment

GOAL

$Ce_{0.6}Zr_{0.375}Y_{0.025}O_{1.9875}$ system: formation energy of an oxygen vacancy at increasing region 1 radius.

Results

The following table lists the formation energies for the $V_O^{1.9875}$ defect at increasing region 1 radius (region 2a radius is fixed at $20.0\;\mbox{\it\AA}$):

\begin{threeparttable} \begin{tabular}{D{.}{.}{3}D{.}{.}{4}D{.}{.}{12}D{.}{.}{4}... ... 1713 \\ 12.0 & 1676 & 16.06447149 & 2082 \\ \end{tabular}\end{threeparttable}