Materials id 11625 / KCa(PO3)3 / P-6c2 (188) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-6c2 (188) / P -6c 2 - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-11625-20180417.tar.lzma <./mp-11625-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-11625/ `_ Phonon band structure ---------------------- .. image:: mp-11625-band.png Phonon DOS ----------- .. image:: mp-11625-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-11625-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.8284207700000001, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.4142103800000001, 5.9135858600000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.4280808000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.0541213000000000, 0.3891039100000000, 0.3732569800000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.6108960900000000, 0.9458787000000000, 0.6267430200000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.6108960900000000, 0.6650173800000000, 0.3732569800000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.3349826200000000, 0.9458787000000000, 0.3732569800000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.6108960900000000, 0.6650173800000000, 0.1267430200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.3349826200000000, 0.9458787000000000, 0.1267430200000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.0541213000000000, 0.3891039100000000, 0.1267430200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3349826200000000, 0.3891039100000000, 0.8732569800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.0541213000000000, 0.6650173800000000, 0.8732569800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0541213000000000, 0.6650173800000000, 0.6267430200000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8059226400000000, 0.7722442700000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.9663216300000000, 0.1940773600000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.2277557300000000, 0.0336783700000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.2277557300000000, 0.1940773600000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.9663216300000000, 0.7722442700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8059226400000000, 0.0336783700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.6108960900000000, 0.9458787000000000, 0.8732569800000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.3349826200000000, 0.3891039100000000, 0.6267430200000000 ] mass: 15.999400 - symbol: P # 19 coordinates: [ 0.7294744399999999, 0.7695780800000001, 0.2500000000000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.2304219200000000, 0.9598963600000000, 0.2500000000000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.0401036400000000, 0.2705255600000000, 0.2500000000000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.0401036400000000, 0.7695780800000001, 0.7500000000000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.2304219200000000, 0.2705255600000000, 0.7500000000000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.7294744399999999, 0.9598963600000000, 0.7500000000000000 ] mass: 30.973762 - symbol: K # 25 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5000000000000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0000000000000000 ] mass: 39.098300 - symbol: Ca # 27 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ] mass: 40.078000 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 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