Materials id 6280 / Al2Si(O2F)2 / 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-6280-20180417.tar.lzma <./mp-6280-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6280/ `_ Phonon band structure ---------------------- .. image:: mp-6280-band.png Phonon DOS ----------- .. image:: mp-6280-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6280-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.8232054000000009, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 8.4214252199999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 4.6670571599999997 ] # c points: - symbol: O # 1 coordinates: [ 0.2447222500000000, 0.2500000000000000, 0.4580336600000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.9892290400000000, 0.5918561100000000, 0.7898363300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.4892290400000000, 0.9081438900000000, 0.7101636700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.0107709600000000, 0.0918561100000000, 0.2101636700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.2552777500000000, 0.7500000000000000, 0.9580336600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.5107709600000000, 0.4081438900000000, 0.2898363300000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.7447222500000000, 0.2500000000000000, 0.0419663400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.7552777500000000, 0.7500000000000000, 0.5419663400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.4892290400000000, 0.5918561100000000, 0.7101636700000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0107709600000000, 0.4081438900000000, 0.2101636700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.5107709600000000, 0.0918561100000000, 0.2898363300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.9892290400000000, 0.9081438900000000, 0.7898363300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.5319219100000000, 0.7500000000000000, 0.2044745600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.9680780900000000, 0.2500000000000000, 0.7044745600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.4680780900000000, 0.2500000000000000, 0.7955254400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.0319219100000000, 0.7500000000000000, 0.2955254400000000 ] mass: 15.999400 - symbol: F # 17 coordinates: [ 0.7521592499999999, 0.9429743500000000, 0.0969719000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.7478407500000001, 0.0570256500000000, 0.5969719000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.7478407500000001, 0.4429743500000000, 0.5969719000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.2521592500000000, 0.5570256500000000, 0.4030281000000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.2478407500000000, 0.0570256500000000, 0.9030281000000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.2521592500000000, 0.9429743500000000, 0.4030281000000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.7521592499999999, 0.5570256500000000, 0.0969719000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.2478407500000000, 0.4429743500000000, 0.9030281000000000 ] mass: 18.998403 - symbol: Al # 25 coordinates: [ 0.1305450300000000, 0.9169643300000000, 0.0966604800000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.3694549700000000, 0.0830356700000000, 0.5966604800000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.8694549700000000, 0.4169643300000000, 0.9033395200000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.6305450300000000, 0.5830356700000000, 0.4033395200000000 ] mass: 26.981539 - symbol: Al # 29 coordinates: [ 0.3694549700000000, 0.4169643300000000, 0.5966604800000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.1305450300000000, 0.5830356700000000, 0.0966604800000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.6305450300000000, 0.9169643300000000, 0.4033395200000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.8694549700000000, 0.0830356700000000, 0.9033395200000000 ] mass: 26.981539 - symbol: Si # 33 coordinates: [ 0.9400241000000000, 0.7500000000000000, 0.6026190300000001 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.5599759000000000, 0.2500000000000000, 0.1026190300000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.0599759000000000, 0.2500000000000000, 0.3973809700000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.4400241000000000, 0.7500000000000000, 0.8973809699999999 ] mass: 28.085500 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 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