Published March 22, 2017
| Version v1
Dataset
Open
Supplementary information for "Anharmonic origin of large thermal displacements in the metal-organic framework UiO-67"
Description
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
Notes
This work is supported by ERC programme grant no. 277757. The authors acknowledge computing support from the UK national supercomput- ing service (Archer), via membership of the UK Mate- rials Chemistry Consortium which is funded by EPSRC (EP/L000202), and from the University of Bath computing services (Balena).
Files
Phonons-IRMOF10.zip
Files
(60.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ad2b65154628519ff2cbe025e80582b8
|
10.7 MB | Preview Download |
|
md5:d64a3149a16f1d2a6c4eed04d985f8eb
|
11.2 MB | Preview Download |
|
md5:25e30dbee0bfc7bee58a202e7b05fd68
|
18.6 kB | Download |
|
md5:0da48413a663c491198069e302957d6a
|
19.5 kB | Download |
|
md5:90e3371c920640f2cfc948d73304a414
|
21.5 kB | Download |
|
md5:226fedb91c5cb217825fdb44bb2b21b2
|
6.3 MB | Download |
|
md5:c2d11b9fff66d1208daedca68ab941fb
|
6.3 MB | Download |
|
md5:f65222ad5aba1c86728ea964fb0045bc
|
6.3 MB | Download |
|
md5:563d25595672caa223db8d3096b26b8d
|
6.6 MB | Download |
|
md5:1c5ef90679dc9f5c4863d4c10dd7d3df
|
6.6 MB | Download |
|
md5:354af88ff2cf2263f4c8dc3fb963db93
|
4.3 MB | Download |
|
md5:7daace8bdec3cc4a94c9ff015ab3c7b4
|
2.3 MB | Download |
Additional details
Related works
- Is supplement to
- 10.1021/acs.jpcc.7b04757 (DOI)