Exploring the thermal and ionic transport of Cu+ conducting argyrodite Cu7PSe6 (Computational data)
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This repository contains computational data for the manuscript titled “Exploring the thermal and ionic transport of Cu+ conducting argyrodite Cu7PSe6”. It consists of outputs and analysis scripts for bonding analysis through LOBSTER, harmonic phonon, and Grüneisen parameters calculations using VASP and phonopy.
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Zenodo创建时间：
2024-04-18
