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Ab-initio phonon calculation for NbO2F / Imma (74) / materials id 673845
MDR Open Deposited
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Ab-initio phonon calculation for NbO2F / Imma (74)
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 | 126 KB | MDR Open |
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phonopy_params.yaml.xz | 23.5 KB | MDR Open |
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projected_dos.png | 39.8 KB | MDR Open |
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thermal_properties.png | 27.2 KB | MDR Open |
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total_dos.png | 23.4 KB | MDR Open |
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vasp-settings.tar.lzma | 988 Bytes | MDR Open |
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