Dataset
Ab-initio phonon calculation for Sb4Pb5S11 / P2_1/c (14) / materials id 638022
MDR Open Deposited
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Ab-initio phonon calculation for Sb4Pb5S11 / 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 | 58.6 KB | MDR Open |
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phonopy_params.yaml.xz | 336 KB | MDR Open |
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projected_dos.png | 45.2 KB | MDR Open |
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thermal_properties.png | 24.7 KB | MDR Open |
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total_dos.png | 28.9 KB | MDR Open |
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vasp-settings.tar.lzma | 2.4 KB | MDR Open |
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