Materials id 5285 / SrSO4 / 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-5285-20180417.tar.lzma <./mp-5285-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-5285/ `_ Phonon band structure ---------------------- .. image:: mp-5285-band.png Phonon DOS ----------- .. image:: mp-5285-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-5285-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.3267171700000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 5.3398160700000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.8554804000000003 ] # c points: - symbol: O # 1 coordinates: [ 0.0780927300000000, 0.9764858600000000, 0.3110392400000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.9219072699999999, 0.4764858600000000, 0.6889607599999999 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.4219072700000000, 0.0235141400000000, 0.8110392400000001 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.5780927300000001, 0.5235141400000000, 0.1889607600000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.9219072699999999, 0.0235141400000000, 0.6889607599999999 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.0780927300000000, 0.5235141400000000, 0.3110392400000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5780927300000001, 0.9764858600000000, 0.1889607600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4219072700000000, 0.4764858600000000, 0.8110392400000001 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5960852600000000, 0.2500000000000000, 0.5901466399999999 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.4039147400000000, 0.7500000000000000, 0.4098533600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.9039147400000000, 0.7500000000000000, 0.0901466400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.0960852600000000, 0.2500000000000000, 0.9098533600000001 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.3043683200000000, 0.2500000000000000, 0.5402991000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.6956316800000000, 0.7500000000000000, 0.4597009000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1956316800000000, 0.7500000000000000, 0.0402991000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8043683200000000, 0.2500000000000000, 0.9597009000000000 ] mass: 15.999400 - symbol: S # 17 coordinates: [ 0.9375062900000000, 0.2500000000000000, 0.8162771800000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.0624937100000000, 0.7500000000000000, 0.1837228200000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.5624937100000000, 0.7500000000000000, 0.3162771800000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.4375062900000000, 0.2500000000000000, 0.6837228200000000 ] mass: 32.065000 - symbol: Sr # 21 coordinates: [ 0.6838467499999999, 0.7500000000000000, 0.8430206900000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.3161532500000000, 0.2500000000000000, 0.1569793100000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.8161532500000001, 0.2500000000000000, 0.3430206900000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.1838467500000000, 0.7500000000000000, 0.6569793100000000 ] mass: 87.620000 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 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