For UiO-67 we model the structure with the hydroxylated metal cluster Zr 6 O 4 (OH) 4 as reported in Ref. 24. The initial structure was created from an experimental structure with nonplanar ligands and partial occupation of the CH groups in the phenyl rings as well as the oxygens and hydroxyl groups of the metal cluster. Due to the initial choice of one of the two partially occupied sites, the optimised structure has a lower symmetry (F 23) than the crystallographic spacegroup (F m 3m). The calculated phonon spectrum has no imaginary modes, indicating that the BPDC linker also prefers a nonplanar configuration in this case.