Materials id 13898 / Cs2NaInF6 / 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-13898-20180417.tar.lzma <./mp-13898-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13898/ `_ Phonon band structure ---------------------- .. image:: mp-13898-band.png Phonon DOS ----------- .. image:: mp-13898-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13898-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.8708543700000000, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 8.8708543700000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.8708543700000000 ] # c points: - symbol: F # 1 coordinates: [ 0.5000000000000000, 0.7364049700000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.2364049700000000, 0.0000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.7635950300000000, 0.0000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7364049700000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.5000000000000000, 0.2635950300000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2635950300000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.5000000000000000, 0.2364049700000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.2364049700000000, 0.5000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.7635950300000000, 0.5000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2364049700000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.5000000000000000, 0.7635950300000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7635950300000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.0000000000000000, 0.7364049700000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.7364049700000000, 0.0000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.2635950300000000, 0.0000000000000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2364049700000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.0000000000000000, 0.2635950300000000, 0.5000000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7635950300000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.0000000000000000, 0.2364049700000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.7364049700000000, 0.5000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.2635950300000000, 0.5000000000000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7364049700000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.0000000000000000, 0.7635950300000000, 0.0000000000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2635950300000000 ] mass: 18.998403 - symbol: Na # 25 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 22.989769 - symbol: In # 29 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 114.818000 - symbol: In # 31 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 114.818000 - symbol: In # 32 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 114.818000 - symbol: Cs # 33 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Cs # 34 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ] mass: 132.905452 - symbol: Cs # 35 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ] mass: 132.905452 - symbol: Cs # 36 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Cs # 37 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 132.905452 - symbol: Cs # 38 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Cs # 39 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 132.905452 - symbol: Cs # 40 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ] 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 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 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