Materials id 717 / B2O3 / Cmc2_1 (36) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmc2_1 (36) / C 2c -2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-717-20180417.tar.lzma <./mp-717-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-717/ `_ Phonon band structure ---------------------- .. image:: mp-717-band.png Phonon DOS ----------- .. image:: mp-717-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-717-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.8409140400000004, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 4.6296169599999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 4.1382940399999999 ] # c points: - symbol: B # 1 coordinates: [ 0.1652712900000000, 0.1588733000000000, 0.5676146000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.8347287100000000, 0.8411267000000000, 0.0676146000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.1652712900000000, 0.8411267000000000, 0.0676146000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.8347287100000000, 0.1588733000000000, 0.5676146000000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.6652712900000000, 0.6588733000000000, 0.5676146000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.3347287100000000, 0.3411267000000000, 0.0676146000000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.6652712900000000, 0.3411267000000000, 0.0676146000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.3347287100000000, 0.6588733000000000, 0.5676146000000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.5000000000000000, 0.7436512199999999, 0.5007983200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.5000000000000000, 0.2563487800000000, 0.0007983200000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.7900653300000000, 0.8700815700000000, 0.4182862400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.2099346700000000, 0.1299184300000000, 0.9182862400000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.7900653300000000, 0.1299184300000000, 0.9182862400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.2099346700000000, 0.8700815700000000, 0.4182862400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.0000000000000000, 0.2436512200000000, 0.5007983200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.0000000000000000, 0.7563487800000001, 0.0007983200000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.2900653300000000, 0.3700815700000000, 0.4182862400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.7099346700000000, 0.6299184300000000, 0.9182862400000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.2900653300000000, 0.6299184300000000, 0.9182862400000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.7099346700000000, 0.3700815700000000, 0.4182862400000000 ] mass: 15.999400 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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