Supplementary Information For "Anharmonic Origin Of Large Thermal Displacements In The Metal-Organic Framework Uio-67"
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Supplementary information for DOI: 10.1021/acs.jpcc.7b04757 POSCAR-XXX: DFT optimised structures 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. XDATCAR-XXX: MD trajectories
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2017-03-22
