The size of the periodic simulation cell is a model parameter that is expected to affect the germanium distribution, in particular, if small simulation cells and high germanium loading are considered. To quantify the effect herein, we enlarged the simulation cells (Table ) for all but the UOV framework (along with IWW, UOV has a very large primitive cell with a volume above 5000 Å 3 -see Tables ) and ran the basin hopping MC simulations for three (high) germanium loadings for each of the enlarged cells. Each plot focuses on two aspects of the average germanium distributions: i) (using the primary y-axis) The asymmetry in the occupation of D4R, represented by grey lines for the most (max) and least (min) occupied D4Rs. For UTL, the unit cell contains only one D4R unit, the average (avg) germanium occupation of which is plotted (compare with Figure ). ii) (using the secondary y-axis) The occupation frequency [in %] (see Section 2.3 for definition) of germanium atoms in different types of T sites -D4R (red), adjacent (green), framework (blue) (see also SI Figure ). The encircled letters D/A/F on the secondary y-axis denote the total fraction of T sites of each class (D4R/Adjacent/Framework) for the given topology.