Materials id 17743 / Sr3Sn2O7 / Cmcm (63) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cmcm (63) / -C 2c 2 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-17743-20180417.tar.lzma <./mp-17743-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17743/ `_ Phonon band structure ---------------------- .. image:: mp-17743-band.png Phonon DOS ----------- .. image:: mp-17743-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17743-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 20.4537988199999994, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 5.8181670299999997, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.7216355700000001 ] # c points: - symbol: O # 1 coordinates: [ 0.0825456000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.4174544000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.4174544000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.0825456000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.3871216300000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1128783700000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.1128783700000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.3871216300000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1975621800000000, 0.1899962400000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.3024378200000000, 0.3100037600000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.0000000000000000, 0.6747417700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.0000000000000000, 0.3252582300000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.1975621800000000, 0.8100037600000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.3024378200000000, 0.6899962400000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.5825456000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.9174544000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.9174544000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.5825456000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.8871216300000000, 0.5000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.6128783700000000, 0.0000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.6128783700000000, 0.0000000000000000, 0.5000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.8871216300000000, 0.5000000000000000, 0.0000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.6975621800000000, 0.6899962400000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.8024378200000000, 0.8100037600000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.5000000000000000, 0.1747417700000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.5000000000000000, 0.8252582300000000, 0.7500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.6975621800000000, 0.3100037600000000, 0.2500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.8024378200000000, 0.1899962400000000, 0.7500000000000000 ] mass: 15.999400 - symbol: Sr # 29 coordinates: [ 0.0000000000000000, 0.2440806700000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 30 coordinates: [ 0.0000000000000000, 0.7559193300000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 31 coordinates: [ 0.1870246100000000, 0.2374799800000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 32 coordinates: [ 0.3129753900000000, 0.2625200200000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 33 coordinates: [ 0.1870246100000000, 0.7625200200000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 34 coordinates: [ 0.3129753900000000, 0.7374799800000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 35 coordinates: [ 0.5000000000000000, 0.7440806700000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 36 coordinates: [ 0.5000000000000000, 0.2559193300000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 37 coordinates: [ 0.6870246100000000, 0.7374799800000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 38 coordinates: [ 0.8129753900000000, 0.7625200200000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 39 coordinates: [ 0.6870246100000000, 0.2625200200000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 40 coordinates: [ 0.8129753900000000, 0.2374799800000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sn # 41 coordinates: [ 0.0987929000000000, 0.7485814500000000, 0.2500000000000000 ] mass: 118.710000 - symbol: Sn # 42 coordinates: [ 0.4012071000000000, 0.7514185500000000, 0.7500000000000000 ] mass: 118.710000 - symbol: Sn # 43 coordinates: [ 0.4012071000000000, 0.2485814500000000, 0.2500000000000000 ] mass: 118.710000 - symbol: Sn # 44 coordinates: [ 0.0987929000000000, 0.2514185500000000, 0.7500000000000000 ] mass: 118.710000 - symbol: Sn # 45 coordinates: [ 0.5987929000000000, 0.2485814500000000, 0.2500000000000000 ] mass: 118.710000 - symbol: Sn # 46 coordinates: [ 0.9012071000000000, 0.2514185500000000, 0.7500000000000000 ] mass: 118.710000 - symbol: Sn # 47 coordinates: [ 0.9012071000000000, 0.7485814500000000, 0.2500000000000000 ] mass: 118.710000 - symbol: Sn # 48 coordinates: [ 0.5987929000000000, 0.7514185500000000, 0.7500000000000000 ] mass: 118.710000 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 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