Materials id 13252 / SnB4O7 / Pmn2_1 (31) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pmn2_1 (31) / P 2ac -2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-13252-20180417.tar.lzma <./mp-13252-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13252/ `_ Phonon band structure ---------------------- .. image:: mp-13252-band.png Phonon DOS ----------- .. image:: mp-13252-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13252-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.8656070499999995, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 4.4461369099999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 4.2316342599999999 ] # c points: - symbol: B # 1 coordinates: [ 0.1222741600000000, 0.6727233500000001, 0.5555485000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.7510637600000000, 0.8242840100000000, 0.0283909400000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.7489362400000000, 0.1757159900000000, 0.5283909400000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.3777258400000000, 0.3272766500000000, 0.0555485000000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.6222741600000000, 0.3272766500000000, 0.0555485000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.8777258400000000, 0.6727233500000001, 0.5555485000000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.2489362400000000, 0.8242840100000000, 0.0283909400000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.2510637600000000, 0.1757159900000000, 0.5283909400000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.5000000000000000, 0.2311749200000000, 0.9458164999999999 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0000000000000000, 0.7688250800000000, 0.4458165000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2193323500000000, 0.8703796700000000, 0.3825331700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.2806676500000000, 0.1296203300000000, 0.8825331700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.7193323500000000, 0.1296203300000000, 0.8825331700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.7806676500000000, 0.8703796700000000, 0.3825331700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1428959500000000, 0.3584601400000000, 0.4772894100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.3571040500000000, 0.6415398600000000, 0.9772894100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.6428959500000000, 0.6415398600000000, 0.9772894100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.8571040500000000, 0.3584601400000000, 0.4772894100000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.1367940600000000, 0.7294551300000000, 0.8882671300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.3632059400000000, 0.2705448700000000, 0.3882671300000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.6367940600000001, 0.2705448700000000, 0.3882671300000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.8632059399999999, 0.7294551300000000, 0.8882671300000000 ] mass: 15.999400 - symbol: Sn # 23 coordinates: [ 0.5000000000000000, 0.8304979100000000, 0.5968852000000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.0000000000000000, 0.1695020900000000, 0.0968852000000000 ] mass: 118.710000 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