Materials id 8070 / Li2BeSiO4 / Pc (7) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pc (7) / P -2yc - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-8070-20180417.tar.lzma <./mp-8070-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8070/ `_ Phonon band structure ---------------------- .. image:: mp-8070-band.png Phonon DOS ----------- .. image:: mp-8070-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8070-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.6956474300000002, 0.0000000000000000, 0.0000724200000000 ] # a - [ 0.0000000000000000, 4.9381595799999998, 0.0000000000000000 ] # b - [ -4.6952579400000003, 0.0000000000000000, 6.0895252400000004 ] # c points: - symbol: Li # 1 coordinates: [ 0.4988465600000000, 0.8236799000000000, 0.5003960700000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.4988465600000000, 0.1763201000000000, 0.0003960700000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.7512355500000000, 0.6655039500000000, 0.2529800800000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.7512355500000000, 0.3344960500000000, 0.7529800800000001 ] mass: 6.941000 - symbol: Be # 5 coordinates: [ 0.2600442900000000, 0.6791237800000000, 0.7515538800000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.2600442900000000, 0.3208762200000000, 0.2515538800000000 ] mass: 9.012182 - symbol: O # 7 coordinates: [ 0.3287261900000000, 0.8008504300000000, 0.9724677900000001 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.6376151500000000, 0.3007411800000000, 0.2821296000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.9504468600000000, 0.1405858300000000, 0.0330420100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.3287261900000000, 0.1991495700000000, 0.4724677900000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.9504468600000000, 0.8594141700000000, 0.5330420100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1366847200000000, 0.6420290300000000, 0.2196827400000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.1366847200000000, 0.3579709700000000, 0.7196827400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.6376151500000000, 0.6992588199999999, 0.7821296000000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.0114007000000000, 0.8210279100000000, 0.0027478300000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.0114007000000000, 0.1789720900000000, 0.5027478300000000 ] mass: 28.085500 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 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