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Ab-initio phonon calculation for Nb3O7F / Cmmm (65) / materials id 753459
MDR Open Deposited
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Ab-initio phonon calculation for Nb3O7F / Cmmm (65)
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 | 102 KB | MDR Open |
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phonopy_params.yaml.xz | 17.3 KB | MDR Open |
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projected_dos.png | 52.6 KB | MDR Open |
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thermal_properties.png | 28.5 KB | MDR Open |
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total_dos.png | 25.3 KB | MDR Open |
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vasp-settings.tar.lzma | 868 Bytes | MDR Open |
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