Materials id 22323 / In2O3 / R-3c (167) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3c (167) / -R 3 2"c - Number of formula units (Z): 6 - Phonon raw data: :download:`mp-22323-20180417.tar.lzma <./mp-22323-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-22323/ `_ Phonon band structure ---------------------- .. image:: mp-22323-band.png Phonon DOS ----------- .. image:: mp-22323-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-22323-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.5174349500000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ -2.7587174800000001, 4.7782388400000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 14.5494518399999997 ] # c points: - symbol: O # 1 coordinates: [ 0.7042014500000000, 0.0000000000000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.0000000000000000, 0.7042014500000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.2957985500000000, 0.2957985500000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.9624652200000000, 0.3333333300000000, 0.0833333300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.3708681100000000, 0.0375347800000000, 0.0833333300000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.6666666700000000, 0.6291318900000000, 0.0833333300000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.3708681100000000, 0.3333333300000000, 0.5833333300000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.6666666700000000, 0.0375347800000000, 0.5833333300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.9624652200000000, 0.6291318900000000, 0.5833333300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.6291318900000000, 0.6666666700000000, 0.4166666700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0375347800000000, 0.3708681100000000, 0.4166666700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.3333333300000000, 0.9624652200000000, 0.4166666700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.0375347800000000, 0.6666666700000000, 0.9166666700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.3333333300000000, 0.3708681100000000, 0.9166666700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.6291318900000000, 0.9624652200000000, 0.9166666700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.2957985500000000, 0.0000000000000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.7042014500000000, 0.7042014500000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.0000000000000000, 0.2957985500000000, 0.7500000000000000 ] mass: 15.999400 - symbol: In # 19 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0240501500000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1426165100000000 ] mass: 114.818000 - symbol: In # 21 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3092831800000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1907168200000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3573834900000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4759498500000000 ] mass: 114.818000 - symbol: In # 25 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6426165100000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5240501500000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6907168200000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8092831800000000 ] mass: 114.818000 - symbol: In # 29 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9759498500000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8573834900000000 ] mass: 114.818000 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