Materials id 20079 / CaPbO3 / 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-20079-20180417.tar.lzma <./mp-20079-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-20079/ `_ Phonon band structure ---------------------- .. image:: mp-20079-band.png Phonon DOS ----------- .. image:: mp-20079-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-20079-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.9051543300000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 8.1662163600000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.6572782400000001 ] # c points: - symbol: O # 1 coordinates: [ 0.3053678600000000, 0.4311913000000000, 0.6895866600000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.1946321400000000, 0.5688086999999999, 0.1895866600000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.8053678600000000, 0.0688087000000000, 0.8104133400000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.6946321400000000, 0.9311913000000001, 0.3104133400000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.6946321400000000, 0.5688086999999999, 0.3104133400000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.8053678600000000, 0.4311913000000000, 0.8104133400000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.1946321400000000, 0.9311913000000001, 0.1895866600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3053678600000000, 0.0688087000000000, 0.6895866600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.4371914400000000, 0.2500000000000000, 0.1306477500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0628085600000000, 0.7500000000000000, 0.6306477500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.9371914400000000, 0.2500000000000000, 0.3693522500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5628085600000000, 0.7500000000000000, 0.8693522500000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.0611811800000000, 0.2500000000000000, 0.9811939800000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.4388188200000000, 0.7500000000000000, 0.4811939800000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.5611811799999999, 0.2500000000000000, 0.5188060200000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.9388188200000001, 0.7500000000000000, 0.0188060200000000 ] mass: 40.078000 - symbol: Pb # 17 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 207.200000 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