Materials id 5380 / Ca4P2O / I4/mmm (139) ============================================================================== - Date page updated: 2018-4-17 - Space group type: I4/mmm (139) / -I 4 2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-5380-20180417.tar.lzma <./mp-5380-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-5380/ `_ Phonon band structure ---------------------- .. image:: mp-5380-band.png Phonon DOS ----------- .. image:: mp-5380-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-5380-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.4495723700000003, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 4.4495723700000003, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 14.9156445299999998 ] # c points: - symbol: O # 1 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: P # 3 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1359827100000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3640172900000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6359827100000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8640172900000000 ] mass: 30.973762 - symbol: Ca # 7 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3267522400000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1732477600000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8267522400000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6732477600000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 40.078000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 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