CsV3Sb5 2x2x2 phonon unfolding
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Input and output files of Quantum Espresso phonon calculation for CsV3Sb5 in 1x1x1 and 2x2x2 phase (inverse star-of-David). Contains script to calculate and plot the overlap of the 2x2x2 phonon eigenstates with the eigenmodes of the 1x1x1 cell to unfold the supercell phonons and investigate the E2g mode splitting in the 2x2x2 phase. The calculations were done on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de).
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Zenodo创建时间：
2025-11-12
