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19990822: identical to 19990820, but different starting configuration

GOAL

Since at this composition there are only

oxygen vacancies (in the series 19990815 - 19990818 - 19990819 there were

), before doing calculations at three different temperatures I want to check reproducibility of oxygen MSD; so this calculation is identical to 19990820 (38) in all respects, but for the starting configuration.

Results

$\begin{center}\vbox{\input{19990822-01.pslatex} }\end{center}$

$\begin{threeparttable} \begin{tabular}{lD{.}{.}{6}D{.}{.}{12}D{.}{.}{12}D{.}{.}{... ... & 0.487076727 & 0.0161124821 & 2.68541368 \\ \end{tabular}\end{threeparttable}$

In view of these bad results, I conclude that having at least 100 oxygen vacancies is essential in order to get reproducible MSD plots.