Materials id 306 / B2O3 / P3_121 (152) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P3_121 (152) / P 31 2" - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-306-20180417.tar.lzma <./mp-306-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-306/ `_ Phonon band structure ---------------------- .. image:: mp-306-band.png Phonon DOS ----------- .. image:: mp-306-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-306-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.3506203499999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ -2.1753101799999999, 3.7677477399999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.3398147399999996 ] # c points: - symbol: B # 1 coordinates: [ 0.3977500900000000, 0.2339989200000000, 0.7253998800000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.7660010800000000, 0.1637511500000000, 0.0587332100000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.8362488500000000, 0.6022499100000001, 0.3920665500000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.1637511500000000, 0.7660010800000000, 0.9412667900000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.2339989200000000, 0.3977500900000000, 0.2746001200000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.6022499100000001, 0.8362488500000000, 0.6079334500000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.4487986400000000, 0.8510222500000000, 0.0399783600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4022236100000000, 0.5512013600000000, 0.7066450200000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1489777500000000, 0.5977763900000000, 0.3733116900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.1576126800000000, 0.0000000000000000, 0.8333333300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0000000000000000, 0.1576126800000000, 0.1666666700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.8423873200000001, 0.8423873200000001, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.8510222500000000, 0.4487986400000000, 0.9600216400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.5512013600000000, 0.4022236100000000, 0.2933549800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.5977763900000000, 0.1489777500000000, 0.6266883100000000 ] mass: 15.999400 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 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