Supplementary information for "Anharmonic origin of large thermal displacements in the metal-organic framework UiO-67"

Abstract

<p>Supplementary information for DOI: 10.1021/acs.jpcc.7b04757</p> <p>POSCAR-XXX: DFT optimised structures</p> <p>Phonons-XXX.zip: Folders containing the force constants (FORCE_SETS), the resulting phonon frequencies (mesh.yaml), phonon partial density of states (partial_dos.dat), animations of all phonon modes (anime.ascii) e.g. to be visualized in VMD and gifs of selected phonon modes.  </p> <p>XDATCAR-XXX: MD trajectories</p