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Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- Journal article
- Creator
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;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
Ab-initio phonon calculation for TiBeIr2 / Fm-3m (225) / materials id 866154
- Dataset
- Collection
- MDR phonon calculation database
- Creator
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Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, TiBeIr2, Fm-3m (225)
- Date published
- Updated at
- 2023-05-14 19:08:48 +0900
Ab-initio phonon calculation for IrF3 / R-3c (167) / materials id 2437
- Dataset
- Collection
- MDR phonon calculation database
- Creator
-
Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, IrF3, R-3c (167)
- Date published
- Updated at
- 2023-05-14 18:45:08 +0900
Ab-initio phonon calculation for SbIrS / P2_13 (198) / materials id 8630
- Dataset
- Collection
- MDR phonon calculation database
- Creator
-
Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, SbIrS, P2_13 (198)
- Date published
- Updated at
- 2023-05-14 19:08:36 +0900
Ab-initio phonon calculation for Ir2S3 / R-3c (167) / materials id 861979
- Dataset
- Collection
- MDR phonon calculation database
- Creator
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Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, Ir2S3, R-3c (167)
- Date published
- Updated at
- 2023-05-14 19:08:32 +0900
Ab-initio phonon calculation for As3Ir / Im-3 (204) / materials id 540912
- Dataset
- Collection
- MDR phonon calculation database
- Creator
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Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, As3Ir, Im-3 (204)
- Date published
- Updated at
- 2023-05-14 18:52:38 +0900
Ab-initio phonon calculation for Mg2AlB2Ir5 / P4/mbm (127) / materials id 865047
- Dataset
- Collection
- MDR phonon calculation database
- Creator
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Atsushi Togo (author) (Search by this author)MaDIS, National Institute for Materials Science
- Keyword
- Phonon, Mg2AlB2Ir5, P4/mbm (127)
- Date published
- Updated at
- 2023-05-14 19:08:39 +0900
Phono3py input data to calculate lattice thermal conductivities for rocksalt-SrO (PBE)
- Dataset
- Collection
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)
- Creator
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Atsushi Togo (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- Phonon, rocksalt-SrO
- Date published
- Updated at
- 2025-10-27 16:33:57 +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-RbH (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-RbH
- Date published
- Updated at
- 2025-10-27 16:30:34 +0900