Materials id 7380 / CsRb2SiF7 / P4/mbm (127) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P4/mbm (127) / -P 4 2ab - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-7380-20180417.tar.lzma <./mp-7380-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-7380/ `_ Phonon band structure ---------------------- .. image:: mp-7380-band.png Phonon DOS ----------- .. image:: mp-7380-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-7380-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.0531891699999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 8.0531891699999996, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.8592547599999998 ] # c points: - symbol: F # 1 coordinates: [ 0.8944391200000000, 0.3944391200000000, 0.7917156800000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.1055608800000000, 0.6055608800000000, 0.7917156800000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.3944391200000000, 0.1055608800000000, 0.7917156800000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.6055608800000000, 0.8944391200000000, 0.7917156800000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.8944391200000000, 0.3944391200000000, 0.2082843200000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.6055608800000000, 0.8944391200000000, 0.2082843200000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.3944391200000000, 0.1055608800000000, 0.2082843200000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.1055608800000000, 0.6055608800000000, 0.2082843200000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.3503365100000000, 0.8503365100000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.1496634900000000, 0.3503365100000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.8503365100000000, 0.6496634900000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.6496634900000000, 0.1496634900000000, 0.0000000000000000 ] mass: 18.998403 - symbol: Si # 15 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 28.085500 - symbol: Rb # 17 coordinates: [ 0.6937557900000000, 0.1937557900000000, 0.5000000000000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.3062442100000000, 0.8062442100000000, 0.5000000000000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.8062442100000000, 0.6937557900000000, 0.5000000000000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.1937557900000000, 0.3062442100000000, 0.5000000000000000 ] mass: 85.467800 - symbol: Cs # 21 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 132.905452 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 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