Materials id 10299 / Ca4PdO6 / R-3c (167) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3c (167) / -R 3 2"c - Number of formula units (Z): 6 - Phonon raw data: :download:`mp-10299-20180417.tar.lzma <./mp-10299-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-10299/ `_ Phonon band structure ---------------------- .. image:: mp-10299-band.png Phonon DOS ----------- .. image:: mp-10299-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-10299-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.2243129800000006, 0.0000000000000000, 0.0000000000000000 ] # a - [ -4.6121564900000003, 7.9884893799999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.1251195799999998 ] # c points: - 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symbol: Pd # 61 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 106.420000 - symbol: Pd # 62 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 106.420000 - symbol: Pd # 63 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 106.420000 - symbol: Pd # 64 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ] mass: 106.420000 - symbol: Pd # 65 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 106.420000 - symbol: Pd # 66 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ] mass: 106.420000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 - 53 - 54 - 55 - 56 - 57 - 58 - 59 - 60 - 61 - 62 - 63 - 64 - 65 - 66 Citation ----------- .. _the Materials Project: https://www.materialsproject.org/ .. _the Materials Project citation: https://materialsproject.org/citing .. _SeeK-path: http://materialscloud.org/tools/seekpath .. The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. The phonon band structure paths are determined using `SeeK-path`_. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at :ref:`crystal_structure_and_citation`. License -------------- The contents of this web page are licensed under a `Creative Commons 4.0 Attribution International License `_. .. image :: https://i.creativecommons.org/l/by/4.0/88x31.png :target: http://creativecommons.org/licenses/by/4.0/ :alt: license