Materials id 22876 / CsI3 / Pnma (62) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnma (62) / -P 2ac 2n - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-22876-20180417.tar.lzma <./mp-22876-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-22876/ `_ Phonon band structure ---------------------- .. image:: mp-22876-band.png Phonon DOS ----------- .. image:: mp-22876-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-22876-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.8261727899999993, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 6.7894148599999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.0879595200000001 ] # c points: - symbol: I # 1 coordinates: [ 0.1637992900000000, 0.2500000000000000, 0.8613060000000000 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.8362007100000000, 0.7500000000000000, 0.1386940000000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.3362007100000000, 0.7500000000000000, 0.3613060000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.6637992900000000, 0.2500000000000000, 0.6386940000000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.3723422300000000, 0.2500000000000000, 0.0553394600000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.6276577700000000, 0.7500000000000000, 0.9446605400000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.1276577700000000, 0.7500000000000000, 0.5553394600000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.8723422300000000, 0.2500000000000000, 0.4446605400000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.5724094900000000, 0.2500000000000000, 0.2422568200000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.4275905100000000, 0.7500000000000000, 0.7577431800000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.9275905100000000, 0.7500000000000000, 0.7422568200000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.0724094900000000, 0.2500000000000000, 0.2577431800000000 ] mass: 126.904470 - symbol: Cs # 13 coordinates: [ 0.8240768100000000, 0.2500000000000000, 0.9683422800000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.1759231900000000, 0.7500000000000000, 0.0316577200000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.6759231900000000, 0.7500000000000000, 0.4683422800000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.3240768100000000, 0.2500000000000000, 0.5316577200000000 ] mass: 132.905452 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 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