Materials id 23966 / MgH2SeO5 / 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-23966-20180417.tar.lzma <./mp-23966-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23966/ `_ Phonon band structure ---------------------- .. image:: mp-23966-band.png Phonon DOS ----------- .. image:: mp-23966-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23966-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.8634541699999998, 0.0000000000000000, -0.0348548500000000 ] # a - [ 0.0000000000000000, 8.2230477000000004, 0.0000000000000000 ] # b - [ -3.3804757200000002, 0.0000000000000000, 6.8544493299999996 ] # c points: - symbol: H # 1 coordinates: [ 0.5867608700000000, 0.4486805900000000, 0.2040490800000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.9132391300000000, 0.9486805900000000, 0.2959509200000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.9132391300000000, 0.0513194100000000, 0.7959509200000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.5867608700000000, 0.5513194100000000, 0.7040490800000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.0867608700000000, 0.9486805900000000, 0.2040490800000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.4132391300000000, 0.4486805900000000, 0.2959509200000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.4132391300000000, 0.5513194100000000, 0.7959509200000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.0867608700000000, 0.0513194100000000, 0.7040490800000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.0113435600000000, 0.6943452700000000, 0.5765384300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.9886564400000000, 0.6943452700000000, 0.9234615700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.4886564400000000, 0.8056547300000000, 0.4234615700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5113435600000000, 0.8056547300000000, 0.0765384300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.7227739800000000, 0.9644862900000000, 0.8458103400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.7772260200000000, 0.4644862900000000, 0.6541896600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.7772260200000000, 0.5355137100000000, 0.1541896600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.7227739800000000, 0.0355137100000000, 0.3458103400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.5000000000000000, 0.6246233800000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.0000000000000000, 0.8753766200000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.5113435600000000, 0.1943452700000000, 0.5765384300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.4886564400000000, 0.1943452700000000, 0.9234615700000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.9886564400000000, 0.3056547300000000, 0.4234615700000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.0113435600000000, 0.3056547300000000, 0.0765384300000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.2227739800000000, 0.4644862900000000, 0.8458103400000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.2772260200000000, 0.9644862900000000, 0.6541896600000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.2772260200000000, 0.0355137100000000, 0.1541896600000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.2227739800000000, 0.5355137100000000, 0.3458103400000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.0000000000000000, 0.1246233800000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.5000000000000000, 0.3753766200000000, 0.2500000000000000 ] mass: 15.999400 - symbol: Mg # 29 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ] mass: 24.305000 - symbol: Mg # 30 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ] mass: 24.305000 - symbol: Mg # 31 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ] mass: 24.305000 - symbol: Mg # 32 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ] mass: 24.305000 - symbol: Se # 33 coordinates: [ 0.0000000000000000, 0.5817138200000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.5000000000000000, 0.9182861800000000, 0.2500000000000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.5000000000000000, 0.0817138200000000, 0.7500000000000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.0000000000000000, 0.4182861800000000, 0.2500000000000000 ] mass: 78.960000 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