Materials id 1716 / Rh2O3 / Pbcn (60) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pbcn (60) / -P 2n 2ab - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-1716-20180417.tar.lzma <./mp-1716-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-1716/ `_ Phonon band structure ---------------------- .. image:: mp-1716-band.png Phonon DOS ----------- .. image:: mp-1716-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-1716-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.2253962899999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 5.1645367000000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.3482015799999996 ] # c points: - symbol: O # 1 coordinates: [ 0.0000000000000000, 0.0494707600000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.5000000000000000, 0.4505292400000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.0000000000000000, 0.9505292400000001, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.5000000000000000, 0.5494707599999999, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.8486390000000000, 0.6068889700000000, 0.6128228600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1513610000000000, 0.6068889700000000, 0.8871771400000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.6513610000000000, 0.8931110300000000, 0.1128228600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3486390000000000, 0.8931110300000000, 0.3871771400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1513610000000000, 0.3931110300000000, 0.3871771400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.8486390000000000, 0.3931110300000000, 0.1128228600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.3486390000000000, 0.1068889700000000, 0.8871771400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.6513610000000000, 0.1068889700000000, 0.6128228600000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.1073959800000000, 0.7498602700000000, 0.5302179100000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.8926040200000001, 0.7498602700000000, 0.9697820900000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.3926040200000000, 0.7501397300000000, 0.0302179100000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.6073959799999999, 0.7501397300000000, 0.4697820900000000 ] mass: 102.905500 - symbol: Rh # 17 coordinates: [ 0.8926040200000001, 0.2501397300000000, 0.4697820900000000 ] mass: 102.905500 - symbol: Rh # 18 coordinates: [ 0.1073959800000000, 0.2501397300000000, 0.0302179100000000 ] mass: 102.905500 - symbol: Rh # 19 coordinates: [ 0.6073959799999999, 0.2498602700000000, 0.9697820900000000 ] mass: 102.905500 - symbol: Rh # 20 coordinates: [ 0.3926040200000000, 0.2498602700000000, 0.5302179100000000 ] mass: 102.905500 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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