Materials id 1403 / Sm2S3 / Pnma (62) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pnma (62) / -P 2ac 2n - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-1403-20180417.tar.lzma <./mp-1403-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-1403/ `_ Phonon band structure ---------------------- .. image:: mp-1403-band.png Phonon DOS ----------- .. image:: mp-1403-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-1403-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.3085029800000001, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 3.9450156299999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 15.2496352200000000 ] # c points: - symbol: S # 1 coordinates: [ 0.8746815000000000, 0.7500000000000000, 0.0672746000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.1253185000000000, 0.2500000000000000, 0.9327254000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.3746815000000000, 0.7500000000000000, 0.4327254000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.6253185000000000, 0.2500000000000000, 0.5672746000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.6462368400000000, 0.7500000000000000, 0.2811296700000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.3537631600000000, 0.2500000000000000, 0.7188703300000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.1462368400000000, 0.7500000000000000, 0.2188703300000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.8537631600000000, 0.2500000000000000, 0.7811296700000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.9938994500000000, 0.2500000000000000, 0.3903020800000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.0061005500000000, 0.7500000000000000, 0.6096979200000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.4938994500000000, 0.2500000000000000, 0.1096979200000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.5061005500000000, 0.7500000000000000, 0.8903020800000000 ] mass: 32.065000 - symbol: Sm # 13 coordinates: [ 0.6422729600000000, 0.7500000000000000, 0.7041942600000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.3577270400000000, 0.2500000000000000, 0.2958057400000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.1422729600000000, 0.7500000000000000, 0.7958057400000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.8577270400000000, 0.2500000000000000, 0.2041942600000000 ] mass: 150.360000 - symbol: Sm # 17 coordinates: [ 0.2655956300000000, 0.7500000000000000, 0.0436848200000000 ] mass: 150.360000 - symbol: Sm # 18 coordinates: [ 0.7344043700000000, 0.2500000000000000, 0.9563151800000000 ] mass: 150.360000 - symbol: Sm # 19 coordinates: [ 0.7655956300000000, 0.7500000000000000, 0.4563151800000000 ] mass: 150.360000 - symbol: Sm # 20 coordinates: [ 0.2344043700000000, 0.2500000000000000, 0.5436848200000000 ] 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 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