Materials id 2858 / ZrO2 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-2858-20180417.tar.lzma <./mp-2858-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-2858/ `_ Phonon band structure ---------------------- .. image:: mp-2858-band.png Phonon DOS ----------- .. image:: mp-2858-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-2858-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.1304573400000004, 0.0000000000000000, 0.0226396800000000 ] # a - [ 0.0000000000000000, 5.2156640599999999, 0.0000000000000000 ] # b - [ -0.9042575600000000, 0.0000000000000000, 5.2183907300000003 ] # c points: - symbol: Zr # 1 coordinates: [ 0.7227595600000000, 0.9570149000000000, 0.7905985700000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.7227595600000000, 0.5429851000000000, 0.2905985700000000 ] mass: 91.224000 - symbol: Zr # 3 coordinates: [ 0.2772404400000000, 0.4570149000000000, 0.7094014300000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.2772404400000000, 0.0429851000000000, 0.2094014300000000 ] mass: 91.224000 - symbol: O # 5 coordinates: [ 0.0705798300000000, 0.1625823000000000, 0.8405808200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.0705798300000000, 0.3374177000000000, 0.3405808200000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.5515168100000000, 0.2578144800000000, 0.0200396600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4484831900000000, 0.7578144800000000, 0.4799603400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5515168100000000, 0.2421855200000000, 0.5200396600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.4484831900000000, 0.7421855200000000, 0.9799603400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.9294201700000000, 0.6625823000000000, 0.6594191800000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.9294201700000000, 0.8374177000000000, 0.1594191800000000 ] mass: 15.999400 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 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