Dataset
Ab-initio phonon calculation for Y2Th8O19 / C2 (5) / materials id 675118
MDR Open Deposited
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Ab-initio phonon calculation for Y2Th8O19 / C2 (5)
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 | 152 KB | MDR Open |
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phonopy_params.yaml.xz | 87.1 KB | MDR Open |
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projected_dos.png | 70.2 KB | MDR Open |
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thermal_properties.png | 26.6 KB | MDR Open |
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total_dos.png | 26.2 KB | MDR Open |
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vasp-settings.tar.lzma | 1.18 KB | MDR Open |
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