Materials id 6560 / KSO2F / P2_1/m (11) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/m (11) / -P 2yb - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-6560-20180417.tar.lzma <./mp-6560-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6560/ `_ Phonon band structure ---------------------- .. image:: mp-6560-band.png Phonon DOS ----------- .. image:: mp-6560-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6560-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.5949853999999997, 0.0000000000000000, 0.0516196600000000 ] # a - [ 0.0000000000000000, 5.7537496199999998, 0.0000000000000000 ] # b - [ -2.1215462199999999, 0.0000000000000000, 6.5927680999999998 ] # c points: - symbol: O # 1 coordinates: [ 0.3335503100000000, 0.4614886900000000, 0.6970071100000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.6664496900000000, 0.9614886900000000, 0.3029928900000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.6664496900000000, 0.5385113100000000, 0.3029928900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.3335503100000000, 0.0385113100000000, 0.6970071100000000 ] mass: 15.999400 - symbol: F # 5 coordinates: [ 0.1917658400000000, 0.7500000000000000, 0.1165526500000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.8082341600000000, 0.2500000000000000, 0.8834473500000000 ] mass: 18.998403 - symbol: S # 7 coordinates: [ 0.4000377000000000, 0.2500000000000000, 0.8233601000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.5999622999999999, 0.7500000000000000, 0.1766399000000000 ] mass: 32.065000 - symbol: K # 9 coordinates: [ 0.1605373300000000, 0.2500000000000000, 0.2924192900000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.8394626700000000, 0.7500000000000000, 0.7075807100000000 ] mass: 39.098300 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 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