Materials id 8812 / Rb2GeF6 / Fm-3m (225) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Fm-3m (225) / -F 4 2 3 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-8812-20180417.tar.lzma <./mp-8812-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8812/ `_ Phonon band structure ---------------------- .. image:: mp-8812-band.png Phonon DOS ----------- .. image:: mp-8812-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8812-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.5526728900000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 8.5526728900000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.5526728900000002 ] # c points: - symbol: F # 1 coordinates: [ 0.5000000000000000, 0.2872712600000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2872712600000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7127287400000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.5000000000000000, 0.7127287400000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.2127287400000000, 0.0000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.7872712600000000, 0.0000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.5000000000000000, 0.7872712600000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7872712600000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2127287400000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.5000000000000000, 0.2127287400000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.2127287400000000, 0.5000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.7872712600000000, 0.5000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.0000000000000000, 0.2872712600000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7872712600000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2127287400000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.0000000000000000, 0.7127287400000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.7127287400000000, 0.0000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.2872712600000000, 0.0000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.0000000000000000, 0.7872712600000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2872712600000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7127287400000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.0000000000000000, 0.2127287400000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.7127287400000000, 0.5000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.2872712600000000, 0.5000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: Ge # 25 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 72.640000 - symbol: Ge # 28 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 72.640000 - symbol: Rb # 29 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 30 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 31 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 32 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 33 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 85.467800 - symbol: Rb # 34 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 35 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 85.467800 - symbol: Rb # 36 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 85.467800 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 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