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Ab-initio phonon calculation for SrGa2(SiO4)2 / P2_1/c (14) / materials id 14235
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- Atsushi Togo
- Creator
- National Institute for Materials Science
Metadata
- Last Modified
- 2023-05-14
- Resource Type
- dataset
- Size
-
- 67.3KB
- 56.2KB
- 26.7KB
- 27.2KB
- 80.8KB
- 1.27KB
- Format
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- image/png
- image/png
- image/png
- image/png
- application/x-xz
- application/x-xz
- Rights Information
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- Creative Commons BY Attribution 4.0 International
- Access Rights
- open access
- Publisher
- NIMS
- Creator Name (e-Rad)
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- Atsushi Togo
Description
Ab-initio phonon calculation for SrGa2(SiO4)2 / P2_1/c (14) 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.
