Ab-initio phonon calculation for SrGa2(SiO4)2 / P2_1/c (14) / materials id 14235
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- Atsushi Togo
- 作成者
- National Institute for Materials Science
メタデータ
- 最終更新日
- 2023-05-14
- 資源種別
- dataset
- サイズ
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- 67.3KB
- 56.2KB
- 26.7KB
- 27.2KB
- 80.8KB
- 1.27KB
- フォーマット
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- image/png
- image/png
- image/png
- image/png
- application/x-xz
- application/x-xz
- 権利情報
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- Creative Commons BY Attribution 4.0 International
- アクセス権
- 公開
- 公開者
- NIMS
- データ作成者 (e-Rad)
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- Atsushi Togo
説明
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.
