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Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- Journal article
- Creator
-
;Masato Ohnishi (author) (Search by this author);Tianqi Deng (author) (Search by this author);Pol Torres (author) (Search by this author);Zhihao Xu (author) (Search by this author)Terumasa Tadano (author) (Search by this author)
;
;Haoming Zhang (author) (Search by this author);Wei Nong (author) (Search by this author);Masatoshi Hanai (author) (Search by this author);Zeyu Wang (author) (Search by this author);Michimasa Morita (author) (Search by this author);Zhiting Tian (author) (Search by this author);Ming Hu (author) (Search by this author);Xiulin Ruan (author) (Search by this author);Ryo Yoshida (author) (Search by this author);Toyotaro Suzumura (author) (Search by this author);Lucas Lindsay (author) (Search by this author);Alan J. H. McGaughey (author) (Search by this author);Tengfei Luo (author) (Search by this author);Kedar Hippalgaonkar (author) (Search by this author)Junichiro Shiomi (author) (Search by this author) - Keyword
- Thermal conductivity, Phonon, First-principles calculation
- Date published
- 2026-04-13
- Updated at
- 2026-05-12 08:46:56 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-RbI (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-RbI
- Date published
- Updated at
- 2025-10-27 16:34:29 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-RbCl (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-RbCl
- Date published
- Updated at
- 2025-10-27 16:34:07 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-PbS (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-PbS
- Date published
- Updated at
- 2025-10-27 16:34:36 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-NaI (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-NaI
- Date published
- Updated at
- 2025-10-27 16:31:36 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-LiH (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-LiH
- Date published
- Updated at
- 2025-10-27 16:31:34 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-KH (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-KH
- Date published
- Updated at
- 2025-10-27 16:34:10 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-CaTe (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-CaTe
- Date published
- Updated at
- 2025-10-27 16:34:26 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-BaTe (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-BaTe
- Date published
- Updated at
- 2025-10-27 16:34:34 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-BaO (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
-
Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-BaO
- Date published
- Updated at
- 2025-10-27 16:34:44 +0900