Materials id 13356 / Ba2SrTeO6 / R-3 (148) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3 (148) / -R 3 - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-13356-20180417.tar.lzma <./mp-13356-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13356/ `_ Phonon band structure ---------------------- .. image:: mp-13356-band.png Phonon DOS ----------- .. image:: mp-13356-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13356-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.1102250700000003, 0.0000000600000000, 0.0000000000000000 ] # a - [ -3.0551125799999999, 5.2916101099999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 14.6849230700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.6279881899999999, 0.8644017600000000, 0.0903807800000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.1355982400000000, 0.7635864300000000, 0.0903807800000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.2364135700000000, 0.3720118100000000, 0.0903807800000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.0386784700000000, 0.4689315700000000, 0.2429525500000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.4302531000000000, 0.9613215300000000, 0.2429525500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.5310684300000000, 0.5697468999999999, 0.2429525500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.2946548600000000, 0.1977350900000000, 0.4237141100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.8022649100000000, 0.0969197700000000, 0.4237141100000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.9030802300000000, 0.7053451400000000, 0.4237141100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.7053451400000000, 0.8022649100000000, 0.5762858900000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0969197700000000, 0.2946548600000000, 0.5762858900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1977350900000000, 0.9030802300000000, 0.5762858900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.9613215300000000, 0.5310684300000000, 0.7570474500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.4689315700000000, 0.4302531000000000, 0.7570474500000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.5697468999999999, 0.0386784700000000, 0.7570474500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.3720118100000000, 0.1355982400000000, 0.9096192200000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.7635864300000000, 0.6279881899999999, 0.9096192200000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.8644017600000000, 0.2364135700000000, 0.9096192200000000 ] mass: 15.999400 - symbol: Sr # 19 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 87.620000 - symbol: Te # 22 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ] mass: 127.600000 - symbol: Ba # 25 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9185879000000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4147454400000000 ] mass: 137.327000 - symbol: Ba # 27 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2519212300000000 ] mass: 137.327000 - symbol: Ba # 28 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7480787700000000 ] mass: 137.327000 - symbol: Ba # 29 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5852545600000000 ] mass: 137.327000 - symbol: Ba # 30 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0814121000000000 ] mass: 137.327000 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 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