Materials id 23326 / Ca4Cl6O / P6_3mc (186) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P6_3mc (186) / P 6c -2c - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-23326-20180417.tar.lzma <./mp-23326-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23326/ `_ Phonon band structure ---------------------- .. image:: mp-23326-band.png Phonon DOS ----------- .. image:: mp-23326-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23326-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.9552469699999993, 0.0000000000000000, 0.0000000000000000 ] # a - [ -4.4776234800000001, 7.7554713700000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.7807844800000003 ] # c points: - symbol: O # 1 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3950849900000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8950849900000000 ] mass: 15.999400 - symbol: Cl # 3 coordinates: [ 0.8620704800000000, 0.1379295200000000, 0.1152247200000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.1379295200000000, 0.2758590300000000, 0.6152247199999999 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.7241409700000000, 0.8620704800000000, 0.6152247199999999 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.2758590300000000, 0.1379295200000000, 0.1152247200000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.8620704800000000, 0.7241409700000000, 0.1152247200000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.1379295200000000, 0.8620704800000000, 0.6152247199999999 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.4639210800000000, 0.5360789200000000, 0.2909755700000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.5360789200000000, 0.0721578500000000, 0.7909755700000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.9278421500000000, 0.4639210800000000, 0.7909755700000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.0721578500000000, 0.5360789200000000, 0.2909755700000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.4639210800000000, 0.9278421500000000, 0.2909755700000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.5360789200000000, 0.4639210800000000, 0.7909755700000000 ] mass: 35.453000 - symbol: Ca # 15 coordinates: [ 0.8016586100000000, 0.1983413900000000, 0.5005890500000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.1983413900000000, 0.3966828000000000, 0.0005890500000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.6033172000000000, 0.8016586100000000, 0.0005890500000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.3966828000000000, 0.1983413900000000, 0.5005890500000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.8016586100000000, 0.6033172000000000, 0.5005890500000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.1983413900000000, 0.8016586100000000, 0.0005890500000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0730570100000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5730570100000000 ] 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 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