Materials id 8230 / Zn(PO3)2 / 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-8230-20180417.tar.lzma <./mp-8230-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8230/ `_ Phonon band structure ---------------------- .. image:: mp-8230-band.png Phonon DOS ----------- .. image:: mp-8230-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8230-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.7753431299999995, 0.0000000000000000, 0.0440760300000000 ] # a - [ 0.0000000000000000, 8.8843125100000009, 0.0000000000000000 ] # b - [ -1.5951122499999999, 0.0000000000000000, 4.7291753700000001 ] # c points: - symbol: O # 1 coordinates: [ 0.6503097799999999, 0.2439264600000000, 0.1927537600000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.3496902200000000, 0.2439264600000000, 0.3072462400000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.3496902200000000, 0.7560735400000000, 0.8072462400000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.6503097799999999, 0.7560735400000000, 0.6927537600000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.8764635200000001, 0.0733329300000000, 0.3427351700000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1235364800000000, 0.0733329300000000, 0.1572648300000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.3515661300000000, 0.9943115100000000, 0.5405396700000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.6484338700000000, 0.9943115100000000, 0.9594603300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.6484338700000000, 0.0056884900000000, 0.4594603300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.3515661300000000, 0.0056884900000000, 0.0405396700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8764635200000001, 0.9266670700000000, 0.8427351700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1235364800000000, 0.9266670700000000, 0.6572648300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.1503097800000000, 0.7439264600000000, 0.1927537600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.8496902200000001, 0.7439264600000000, 0.3072462400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.8496902200000001, 0.2560735400000000, 0.8072462400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.1503097800000000, 0.2560735400000000, 0.6927537600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3764635200000000, 0.5733329300000000, 0.3427351700000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6235364799999999, 0.5733329300000000, 0.1572648300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.8515661300000000, 0.4943115100000000, 0.5405396700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.1484338700000000, 0.4943115100000000, 0.9594603300000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.1484338700000000, 0.5056884900000000, 0.4594603300000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.8515661300000000, 0.5056884900000000, 0.0405396700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.3764635200000000, 0.4266670700000000, 0.8427351700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.6235364799999999, 0.4266670700000000, 0.6572648300000000 ] mass: 15.999400 - symbol: P # 25 coordinates: [ 0.7141360800000000, 0.0902523600000000, 0.2427301500000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.2858639200000000, 0.0902523600000000, 0.2572698500000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.2858639200000000, 0.9097476400000000, 0.7572698500000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.7141360800000000, 0.9097476400000000, 0.7427301500000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.2141360800000000, 0.5902523600000000, 0.2427301500000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.7858639200000000, 0.5902523600000000, 0.2572698500000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.7858639200000000, 0.4097476400000000, 0.7572698500000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.2141360800000000, 0.4097476400000000, 0.7427301500000000 ] mass: 30.973762 - symbol: Zn # 33 coordinates: [ 0.5000000000000000, 0.3828406100000000, 0.2500000000000000 ] mass: 65.409000 - symbol: Zn # 34 coordinates: [ 0.5000000000000000, 0.6171593900000000, 0.7500000000000000 ] mass: 65.409000 - symbol: Zn # 35 coordinates: [ 0.0000000000000000, 0.8828406100000000, 0.2500000000000000 ] mass: 65.409000 - symbol: Zn # 36 coordinates: [ 0.0000000000000000, 0.1171593900000000, 0.7500000000000000 ] mass: 65.409000 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