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Ab-initio phonon calculation for Ca3Ta2O8 / C2/c (15) / materials id 769390
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Ab-initio phonon calculation for Ca3Ta2O8 / C2/c (15)
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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vasp-settings.tar.lzma | 1.07 KB | MDR Open |
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band_structure.png | 107 KB | MDR Open |
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phonopy_params.yaml.xz | 42.3 KB | MDR Open |
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projected_dos.png | 66.8 KB | MDR Open |
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thermal_properties.png | 26.5 KB | MDR Open |
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