Materials id 6481 / Na2ZnSi3O8 / P2_1 (4) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1 (4) / P 2yb - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-6481-20180417.tar.lzma <./mp-6481-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6481/ `_ Phonon band structure ---------------------- .. image:: mp-6481-band.png Phonon DOS ----------- .. image:: mp-6481-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6481-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.4106716700000002, 0.0000000000000000, -0.0045871200000000 ] # a - [ 0.0000000000000000, 8.6302616600000004, 0.0000000000000000 ] # b - [ -1.5764224000000000, 0.0000000000000000, 6.4933327199999997 ] # c points: - symbol: O # 1 coordinates: [ 0.9223519999999999, 0.8279432100000000, 0.6133772900000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.0776480000000000, 0.3279432100000000, 0.3866227100000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7151960100000000, 0.6624123700000000, 0.8324771300000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2848039900000000, 0.1624123700000000, 0.1675228700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.4783140000000000, 0.2332800300000000, 0.5554314200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.5216860000000000, 0.7332800300000000, 0.4445685800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5634758700000000, 0.0120830400000000, 0.8530217100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4365241300000000, 0.5120830400000000, 0.1469782900000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.7090942000000000, 0.3104288300000000, 0.9294736300000001 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.2909058000000000, 0.8104288300000000, 0.0705263700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2509337000000000, 0.5193204300000001, 0.7091999300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.7490663000000000, 0.0193204300000000, 0.2908000700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.1317747700000000, 0.6263073400000000, 0.3132282600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.8682252300000000, 0.1263073400000000, 0.6867717400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.8424963000000000, 0.5322818000000000, 0.5074813600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.1575037000000000, 0.0322818000000000, 0.4925186400000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.0910913700000000, 0.3680407300000000, 0.9693430500000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.9089086300000000, 0.8680407300000000, 0.0306569500000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.3312791100000000, 0.8079682900000000, 0.7197341400000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.6687208900000000, 0.3079682900000000, 0.2802658600000000 ] mass: 22.989769 - symbol: Si # 21 coordinates: [ 0.7476901700000000, 0.6853586500000000, 0.6039050300000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.2523098300000000, 0.1853586500000000, 0.3960949700000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.9087335000000000, 0.0032017700000000, 0.5119271600000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.0912665000000000, 0.5032017700000000, 0.4880728400000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.6476857400000000, 0.1687732400000000, 0.7676973700000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.3523142600000000, 0.6687732400000000, 0.2323026300000000 ] mass: 28.085500 - symbol: Zn # 27 coordinates: [ 0.5350003500000000, 0.4973102900000000, 0.8927212100000000 ] mass: 65.409000 - symbol: Zn # 28 coordinates: [ 0.4649996500000000, 0.9973102900000000, 0.1072787900000000 ] mass: 65.409000 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 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