Materials id 10070 / BaAg(PO3)3 / P2_12_12_1 (19) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_12_12_1 (19) / P 2ac 2ab - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-10070-20180417.tar.lzma <./mp-10070-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-10070/ `_ Phonon band structure ---------------------- .. image:: mp-10070-band.png Phonon DOS ----------- .. image:: mp-10070-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-10070-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.9091089999999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 11.1176173800000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 12.2819893600000007 ] # c points: - 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symbol: P # 41 coordinates: [ 0.4103498700000000, 0.7043053400000000, 0.6849692800000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.9103498700000000, 0.7956946600000000, 0.3150307200000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.5896501300000000, 0.2043053400000000, 0.8150307200000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.0896501300000000, 0.2956946600000000, 0.1849692800000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.6116734300000000, 0.5861193900000000, 0.8691657300000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.1116734300000000, 0.9138806100000000, 0.1308342700000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.3883265700000000, 0.0861193900000000, 0.6308342700000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.8883265700000000, 0.4138806100000000, 0.3691657300000000 ] mass: 30.973762 - symbol: Ag # 49 coordinates: [ 0.6026287900000000, 0.4815125600000000, 0.1337723600000000 ] mass: 107.868200 - symbol: Ag # 50 coordinates: [ 0.1026287900000000, 0.0184874400000000, 0.8662276400000000 ] mass: 107.868200 - symbol: Ag # 51 coordinates: [ 0.3973712100000000, 0.9815125600000000, 0.3662276400000000 ] mass: 107.868200 - symbol: Ag # 52 coordinates: [ 0.8973712100000000, 0.5184874400000000, 0.6337723600000000 ] mass: 107.868200 - symbol: Ba # 53 coordinates: [ 0.5972847300000000, 0.1100609600000000, 0.0809497100000000 ] mass: 137.327000 - symbol: Ba # 54 coordinates: [ 0.0972847300000000, 0.3899390400000000, 0.9190502900000000 ] mass: 137.327000 - symbol: Ba # 55 coordinates: [ 0.4027152700000000, 0.6100609600000000, 0.4190502900000000 ] mass: 137.327000 - symbol: Ba # 56 coordinates: [ 0.9027152700000000, 0.8899390400000000, 0.5809497100000000 ] mass: 137.327000 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 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 - 53 - 54 - 55 - 56 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