Materials id 22988 / CsGeCl3 / R3m (160) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R3m (160) / R 3 -2" - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-22988-20180417.tar.lzma <./mp-22988-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-22988/ `_ Phonon band structure ---------------------- .. image:: mp-22988-band.png Phonon DOS ----------- .. image:: mp-22988-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-22988-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.4783204000000003, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.7391602000000002, 6.4764154400000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.1957911699999997 ] # c points: - symbol: Cl # 1 coordinates: [ 0.8432213600000000, 0.1567786400000000, 0.6508989200000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.8432213600000000, 0.6864427100000000, 0.6508989200000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.3135572900000000, 0.1567786400000000, 0.6508989200000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.5098880200000000, 0.4901119800000000, 0.9842322500000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.5098880200000000, 0.0197760500000000, 0.9842322500000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.9802239500000000, 0.4901119800000000, 0.9842322500000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.1765546900000000, 0.8234453100000000, 0.3175655900000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.1765546900000000, 0.3531093800000000, 0.3175655900000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.6468906200000000, 0.8234453100000000, 0.3175655900000000 ] mass: 35.453000 - symbol: Ge # 10 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5078316000000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8411649400000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1744982700000000 ] mass: 72.640000 - symbol: Cs # 13 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9954716200000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3288049500000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6621382800000000 ] mass: 132.905452 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 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