Materials id 5152 / La2SiO5 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-5152-20180417.tar.lzma <./mp-5152-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-5152/ `_ Phonon band structure ---------------------- .. image:: mp-5152-band.png Phonon DOS ----------- .. image:: mp-5152-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-5152-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.2625485699999999, 0.0000000000000000, 0.0168205500000000 ] # a - [ 0.0000000000000000, 7.5339121799999997, 0.0000000000000000 ] # b - [ -2.2532131000000000, 0.0000000000000000, 6.5960709499999997 ] # c points: - symbol: O # 1 coordinates: [ 0.1120491800000000, 0.1260874700000000, 0.4530556200000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.8879508200000000, 0.6260874700000000, 0.0469443800000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.8879508200000000, 0.8739125300000000, 0.5469443800000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.1120491800000000, 0.3739125300000000, 0.9530556200000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.4102217800000000, 0.7563505000000000, 0.0536665500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.5897782200000000, 0.2563505000000000, 0.4463334500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5897782200000000, 0.2436495000000000, 0.9463334500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4102217800000000, 0.7436495000000000, 0.5536665500000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1185530300000000, 0.8677834300000000, 0.9934152900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.8814469700000001, 0.3677834300000000, 0.5065847100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8814469700000001, 0.1322165700000000, 0.0065847100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1185530300000000, 0.6322165700000000, 0.4934152900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.2911470600000000, 0.4251587700000000, 0.3663047700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.7088529400000000, 0.9251587700000000, 0.1336952300000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.7088529400000000, 0.5748412300000000, 0.6336952300000001 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.2911470600000000, 0.0748412300000000, 0.8663047699999999 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3665799000000000, 0.4616918300000000, 0.7539631200000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6334201000000000, 0.9616918300000000, 0.7460368800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.6334201000000000, 0.5383081700000000, 0.2460368800000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.3665799000000000, 0.0383081700000000, 0.2539631200000000 ] mass: 15.999400 - symbol: Si # 21 coordinates: [ 0.2989190900000000, 0.9238351299999999, 0.0425492800000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.7010809099999999, 0.4238351300000000, 0.4574507200000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.7010809099999999, 0.0761648700000000, 0.9574507200000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.2989190900000000, 0.5761648700000001, 0.5425492800000000 ] mass: 28.085500 - symbol: La # 25 coordinates: [ 0.9878323200000000, 0.8748742000000000, 0.2664856400000000 ] mass: 138.905470 - symbol: La # 26 coordinates: [ 0.0121676800000000, 0.3748742000000000, 0.2335143600000000 ] mass: 138.905470 - symbol: La # 27 coordinates: [ 0.0121676800000000, 0.1251258000000000, 0.7335143600000000 ] mass: 138.905470 - symbol: La # 28 coordinates: [ 0.9878323200000000, 0.6251258000000000, 0.7664856400000000 ] mass: 138.905470 - symbol: La # 29 coordinates: [ 0.3891385000000000, 0.3435559700000000, 0.0941522600000000 ] mass: 138.905470 - symbol: La # 30 coordinates: [ 0.6108614999999999, 0.8435559700000000, 0.4058477400000000 ] mass: 138.905470 - symbol: La # 31 coordinates: [ 0.6108614999999999, 0.6564440300000000, 0.9058477400000000 ] mass: 138.905470 - symbol: La # 32 coordinates: [ 0.3891385000000000, 0.1564440300000000, 0.5941522600000000 ] mass: 138.905470 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 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