19990814: $Zr_{250}Ce^{4+}_{50}Ce^{3+}_{200}O_{900}(V^{\cdot \cdot }_O)_{100}$ with correct cell parameter and starting configuration as 19990810

GOAL

Identical to 19990810 (31) with the same starting configuration, but set the ``correct'' cell parameter.

Results

The procedure for calculating the cell parameter is the same as 19990614 (16.2).

For the system $Zr_{250}Ce^{4+}_{50}Ce^{3+}_{200}O_{900}(V^{\cdot \cdot }_O)_{100}$, the fractional occupancies are:

$$\begin{array}{lcc} Zr&250/500&0.50\\ Ce^{4+}&50/500&0.10\\ Ce^{3+}&200/500&0.40\\ \end{array}$$

from which the following cell parameter values can be obtained (16.2):

(In the Vegard's law calculation I've not considered the fractional occupancy of the oxygen sites: I think this should be more or less correct)

I've taken the Vegard's law value.

The following compares the MSD plot for this run and the 19990810 (31) one: apparently, changing the lattice parameter makes a BIG difference. Am I doing any gross mistake? I had already seen something similar in 19981124 (9) vs 19981126 (10).