README.md

metadata

pretty_name: Phonix Database
arxiv:
  - arXiv:2504.21245
tags:
  - materials
  - phonon
  - thermal-conductivity
license: cc-by-4.0

Phonix: Database for Anharmonic Phonon Interactions

About

Phonix is a first-principles database of anharmonic phonon interactions.

Phonix v2026.03.28 targets approximately 20,000 inorganic, non-metallic, and non-magnetic compounds drawn from the Materials Project (v2022.10.28) and Phonondb (v2018-04-07), including thermal conductivity data for over 6,800 materials.

The database was generated using the automated workflow software auto-kappa (GitHub), which integrates VASP and ALAMODE for first-principles anharmonic phonon calculations.

Links

• Phonix Website: https://phonix-db.org
• Auto-kappa GitHub: https://github.com/masato1122/auto-kappa
• Auto-kappa Documentation: https://masato1122.github.io/auto-kappa/
• phonon_e3nn: https://github.com/masato1122/phonon_e3nn

Citation

If you use Phonix, please cite:

Masato Ohnishi, Tianqi Deng, Pol Torres, Zhihao Xu, Terumasa Tadano, Haoming Zhang, Wei Nong, Masatoshi Hanai, Zeyu Wang, Michimasa Morita, Zhiting Tian, Ming Hu, Xiulin Ruan, Ryo Yoshida, Toyotaro Suzumura, Lucas Lindsay, Alan J. H. McGaughey, Tengfei Luo, Kedar Hippalgaonkar, and Junichiro Shiomi, "Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations", npj Computational Materials (2026). arXiv:2504.21245

License

This database is licensed under Creative Commons Attribution 4.0 International (CC BY 4.0). See: https://creativecommons.org/licenses/by/4.0/