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Ab-initio phonon calculation for K2Dy4Cu4S9 / C2 (5) / materials id 680676
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Ab-initio phonon calculation for K2Dy4Cu4S9 / C2 (5)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
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Items
Thumbnail | Title | Date Uploaded | Size | Visibility | Actions |
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band_structure.png | 128 KB | MDR Open |
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phonopy_params.yaml.xz | 57.3 KB | MDR Open |
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projected_dos.png | 62.8 KB | MDR Open |
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thermal_properties.png | 24.9 KB | MDR Open |
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total_dos.png | 26.2 KB | MDR Open |
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vasp-settings.tar.lzma | 1.05 KB | MDR Open |
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