The KP and SC setups result in a different stacking during the AIMD simulation. While an ordered stacking is enforced in the KP setup, the SC setup allows for a more disordered stacking in z direction, where layers 1 and 2 are no longer aligned on top of 1' and 2', respectively. We assess here the effect of the different stacking on the vibrational bands. Figure and c compare Raman spectra obtained with the SC and KP setups, respectively, based on polarizabilities calculated with the DFPT approach. Although the same peak positions are obtained with both setups, the intensities are affected. The Raman spectra of the KP setup features sharper and more intense peaks compared to the SC setup, in particular at ≈ 1600 cm -1 indicated with the green arrows. However, not all peaks are affected. For example, the intensity of the Raman signal at ≈ 3150 cm -1 hardly changes.