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Ab-initio phonon calculation for LiBO2 / P2_1/c (14) / materials id 3635
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Ab-initio phonon calculation for LiBO2 / P2_1/c (14)
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 | 77.2 KB | MDR Open |
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phonopy_params.yaml.xz | 31 KB | MDR Open |
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projected_dos.png | 45 KB | MDR Open |
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thermal_properties.png | 27 KB | MDR Open |
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total_dos.png | 24.8 KB | MDR Open |
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vasp-settings.tar.lzma | 972 Bytes | MDR Open |
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