Dataset
Ab-initio phonon calculation for Cs2Te / Pnma (62) / materials id 573763
MDR Open Deposited
- In Collection:
Ab-initio phonon calculation for Cs2Te / Pnma (62)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
- First published at
- Creator
- Contact agent
- Keyword
- Resource type
- Data origin
- Publisher
- Rights statement
- Related item
- Funding reference
- Software
- Specimen type
- Chemical composition
Items
Thumbnail | Title | Date Uploaded | Size | Visibility | Actions |
---|---|---|---|---|---|
band_structure.png | 74.4 KB | MDR Open |
|
||
phonopy_params.yaml.xz | 14.5 KB | MDR Open |
|
||
projected_dos.png | 42.4 KB | MDR Open |
|
||
thermal_properties.png | 24.5 KB | MDR Open |
|
||
total_dos.png | 24.5 KB | MDR Open |
|
||
vasp-settings.tar.lzma | 836 Bytes | MDR Open |
|