Supplementary information for "Anharmonic origin of large thermal displacements in the metal-organic framework UiO-67"
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https://zenodo.org/records/437271
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资源简介：
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
创建时间：
2020-01-21
