Materials id 4618 / Rb2SeO4 / Pnma (62) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnma (62) / -P 2ac 2n - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-4618-20180417.tar.lzma <./mp-4618-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-4618/ `_ Phonon band structure ---------------------- .. image:: mp-4618-band.png Phonon DOS ----------- .. image:: mp-4618-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-4618-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.0191865500000006, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 6.1771214700000003, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.8451895700000005 ] # c points: - symbol: O # 1 coordinates: [ 0.7984114000000000, 0.9706802400000000, 0.1519676100000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.2015886000000000, 0.4706802400000000, 0.8480323900000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.2984114000000000, 0.5293197600000000, 0.3480323900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.7015886000000000, 0.0293197600000000, 0.6519676100000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.2015886000000000, 0.0293197600000000, 0.8480323900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.7984114000000000, 0.5293197600000000, 0.1519676100000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.7015886000000000, 0.4706802400000000, 0.6519676100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.2984114000000000, 0.9706802400000000, 0.3480323900000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1959386600000000, 0.2500000000000000, 0.0639134900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.8040613400000000, 0.7500000000000000, 0.9360865100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.6959386600000000, 0.2500000000000000, 0.4360865100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.3040613400000000, 0.7500000000000000, 0.5639134900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.0209846700000000, 0.7500000000000000, 0.4209005200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.9790153300000000, 0.2500000000000000, 0.5790994800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.5209846700000000, 0.7500000000000000, 0.0790994800000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.4790153300000000, 0.2500000000000000, 0.9209005200000000 ] mass: 15.999400 - symbol: Se # 17 coordinates: [ 0.2718685200000000, 0.2500000000000000, 0.9201328700000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.7281314800000001, 0.7500000000000000, 0.0798671300000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.7718685199999999, 0.2500000000000000, 0.5798671300000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.2281314800000000, 0.7500000000000000, 0.4201328700000000 ] mass: 78.960000 - symbol: Rb # 21 coordinates: [ 0.5075914300000000, 0.2500000000000000, 0.2031151600000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.4924085700000000, 0.7500000000000000, 0.7968848400000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.0075914300000000, 0.2500000000000000, 0.2968848400000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.9924085700000000, 0.7500000000000000, 0.7031151600000000 ] mass: 85.467800 - symbol: Rb # 25 coordinates: [ 0.8314422500000000, 0.2500000000000000, 0.9143530300000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.1685577500000000, 0.7500000000000000, 0.0856469700000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.3314422500000000, 0.2500000000000000, 0.5856469700000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.6685577500000000, 0.7500000000000000, 0.4143530300000000 ] mass: 85.467800 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