Materials id 6388 / Ca4SmB3O10 / Cm (8) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Cm (8) / C -2y - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-6388-20180417.tar.lzma <./mp-6388-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6388/ `_ Phonon band structure ---------------------- .. image:: mp-6388-band.png Phonon DOS ----------- .. image:: mp-6388-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6388-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.0613127000000002, 0.0000000000000000, 0.0065013300000000 ] # a - [ 0.0000000000000000, 15.9240615000000005, 0.0000000000000000 ] # b - [ -0.6962918600000000, 0.0000000000000000, 3.4831566100000000 ] # c points: - symbol: B # 1 coordinates: [ 0.0475481000000000, 0.8056174200000000, 0.9142631600000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.5475481000000000, 0.6943825800000000, 0.9142631600000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.6231193600000000, 0.0000000000000000, 0.2971585200000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.5475481000000000, 0.3056174200000000, 0.9142631600000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.0475481000000000, 0.1943825800000000, 0.9142631600000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.1231193600000000, 0.5000000000000000, 0.2971585200000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.7981804200000000, 0.0000000000000000, 0.3962387700000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.0365519300000000, 0.5754194200000000, 0.2477656000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1767430500000000, 0.0000000000000000, 0.5806430000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.9074004200000000, 0.8567878100000000, 0.9149102900000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.4074004200000000, 0.6432121900000000, 0.9149102900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5311039800000000, 0.7696110000000000, 0.7181311300000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.0311039800000000, 0.7303890000000000, 0.7181311300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.7050932300000000, 0.6706597300000000, 0.1143969100000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.2050932300000000, 0.8293402700000000, 0.1143969100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.5365519300000000, 0.9245805800000000, 0.2477656000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.2981804200000000, 0.5000000000000000, 0.3962387700000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.5365519300000000, 0.0754194200000000, 0.2477656000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.6767430500000000, 0.5000000000000000, 0.5806430000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.4074004200000000, 0.3567878100000000, 0.9149102900000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.9074004200000000, 0.1432121900000000, 0.9149102900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.0311039800000000, 0.2696110000000000, 0.7181311300000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.5311039800000000, 0.2303890000000000, 0.7181311300000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.2050932300000000, 0.1706597300000000, 0.1143969100000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.7050932300000000, 0.3293402700000000, 0.1143969100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.0365519300000000, 0.4245805800000000, 0.2477656000000000 ] mass: 15.999400 - symbol: Ca # 27 coordinates: [ 0.2336426800000000, 0.6823465399999999, 0.3387767300000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.7336426800000000, 0.8176534600000001, 0.3387767300000000 ] mass: 40.078000 - symbol: Ca # 29 coordinates: [ 0.3581888300000000, 0.8871474499999999, 0.6704417300000000 ] mass: 40.078000 - symbol: Ca # 30 coordinates: [ 0.8581888300000000, 0.6128525500000001, 0.6704417300000000 ] mass: 40.078000 - symbol: Ca # 31 coordinates: [ 0.7336426800000000, 0.1823465400000000, 0.3387767300000000 ] mass: 40.078000 - symbol: Ca # 32 coordinates: [ 0.2336426800000000, 0.3176534600000000, 0.3387767300000000 ] mass: 40.078000 - symbol: Ca # 33 coordinates: [ 0.8581888300000000, 0.3871474500000000, 0.6704417300000000 ] mass: 40.078000 - symbol: Ca # 34 coordinates: [ 0.3581888300000000, 0.1128525500000000, 0.6704417300000000 ] mass: 40.078000 - symbol: Sm # 35 coordinates: [ 0.0007988200000000, 0.0000000000000000, 0.0005086000000000 ] mass: 150.360000 - symbol: Sm # 36 coordinates: [ 0.5007988200000000, 0.5000000000000000, 0.0005086000000000 ] mass: 150.360000 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 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