High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
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资源简介：
Phonon spectra under harmonic approximation and after SCPH corrections; HA vs. SCPH MAPD, MPD+, and MPD− of phonon frequencies; thermal conductivities at different levels of theory for 773 materials.
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Zenodo创建时间：
2025-07-15
