Materials id 7035 / CaMgAsO4F / C2/c (15) ============================================================================== - Date page updated: 2018-4-17 - Space group type: C2/c (15) / -C 2yc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-7035-20180417.tar.lzma <./mp-7035-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-7035/ `_ Phonon band structure ---------------------- .. image:: mp-7035-band.png Phonon DOS ----------- .. image:: mp-7035-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-7035-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.6921134499999999, 0.0000000000000000, 0.0057176800000000 ] # a - [ 0.0000000000000000, 8.9411797199999992, 0.0000000000000000 ] # b - [ -2.8261875100000000, 0.0000000000000000, 6.4791075999999999 ] # c points: - symbol: O # 1 coordinates: [ 0.8214746500000000, 0.5609400300000000, 0.0753779000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.6785253500000000, 0.0609400300000000, 0.4246221000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.3852190200000000, 0.7150463700000000, 0.8795535000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.6147809800000000, 0.7150463700000000, 0.6204465000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.1147809800000000, 0.7849536300000000, 0.1204465000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.8852190200000000, 0.7849536300000000, 0.3795535000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.6785253500000000, 0.9390599700000000, 0.9246221000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.8214746500000000, 0.4390599700000000, 0.5753779000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.3214746500000000, 0.0609400300000000, 0.0753779000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.1785253500000000, 0.5609400300000000, 0.4246221000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8852190200000000, 0.2150463700000000, 0.8795535000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1147809800000000, 0.2150463700000000, 0.6204465000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.6147809800000000, 0.2849536300000000, 0.1204465000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.3852190200000000, 0.2849536300000000, 0.3795535000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1785253500000000, 0.4390599700000000, 0.9246221000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.3214746500000000, 0.9390599700000000, 0.5753779000000000 ] mass: 15.999400 - symbol: F # 17 coordinates: [ 0.5000000000000000, 0.5839771499999999, 0.2500000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.0000000000000000, 0.9160228500000001, 0.7500000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.0000000000000000, 0.0839771500000000, 0.2500000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.5000000000000000, 0.4160228500000000, 0.7500000000000000 ] mass: 18.998403 - symbol: Mg # 21 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 24.305000 - symbol: Ca # 25 coordinates: [ 0.5000000000000000, 0.8327493800000000, 0.2500000000000000 ] mass: 40.078000 - symbol: Ca # 26 coordinates: [ 0.0000000000000000, 0.6672506200000000, 0.7500000000000000 ] mass: 40.078000 - symbol: Ca # 27 coordinates: [ 0.0000000000000000, 0.3327493800000000, 0.2500000000000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.5000000000000000, 0.1672506200000000, 0.7500000000000000 ] mass: 40.078000 - symbol: As # 29 coordinates: [ 0.0000000000000000, 0.6785366600000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 30 coordinates: [ 0.5000000000000000, 0.8214633400000000, 0.7500000000000000 ] mass: 74.921600 - symbol: As # 31 coordinates: [ 0.5000000000000000, 0.1785366600000000, 0.2500000000000000 ] mass: 74.921600 - symbol: As # 32 coordinates: [ 0.0000000000000000, 0.3214633400000000, 0.7500000000000000 ] mass: 74.921600 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 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