The dynamic event occurring during the production phase corresponds to a jump to the F@Si13 site, the third experimentally observed site. The last example, shown in Figure , corresponds to a series of two dynamic events that involves all three experimental positions (F@Si12  F@Si7  F@Si13). It is intriguing to see that the experimentally observed disorder over these three sites is fully reproduced in the AIMD simulations, with no other site being occupied (except for the short-lived occupation of the F@Si4 site). Given the relatively short simulation time, and the fact that only the F@Si12 position is occupied in the starting structure, the simulations cannot give any quantitative information about the relative occupancy of different sites. However, based on the excellent qualitative agreement with experiment, one could envisage such quantitative predictions by means of AIMD simulations covering a longer time. Finally, two different types of dynamic events occur in CHA. The first type, shown in Figure , is associated with a movement within the ab plane, corresponding to a movement from the F@Si1_2 site to a neighboring F@Si1_1 site. Despite the rather large energy difference of 9.6 kJ mol -1 obtained in the optimizations, the fluoride anion seems to be relatively stable at the F@Si1_1 site.