Dataset
Ab-initio phonon calculation for BaLiZr2F11 / I4/m (87) / materials id 555845
MDR Open Deposited
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Ab-initio phonon calculation for BaLiZr2F11 / I4/m (87)
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 | 89.3 KB | MDR Open |
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phonopy_params.yaml.xz | 17.1 KB | MDR Open |
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projected_dos.png | 62.6 KB | MDR Open |
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thermal_properties.png | 27.8 KB | MDR Open |
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total_dos.png | 31.6 KB | MDR Open |
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vasp-settings.tar.lzma | 1.11 KB | MDR Open |
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