Materials id 6980 / ScCuS2 / P3m1 (156) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P3m1 (156) / P 3 -2" - Number of formula units (Z): 1 - Phonon raw data: :download:`mp-6980-20180417.tar.lzma <./mp-6980-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6980/ `_ Phonon band structure ---------------------- .. image:: mp-6980-band.png Phonon DOS ----------- .. image:: mp-6980-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6980-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 3.6995382200000000, 0.0000000000000000, 0.0000000000000000 ] # a - [ -1.8497691000000001, 3.2038940700000000, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.9032468600000003 ] # c points: - symbol: S # 1 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7348062400000001 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2235261700000000 ] mass: 32.065000 - symbol: Sc # 3 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9953991599999999 ] mass: 44.955912 - symbol: Cu # 4 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6034684400000000 ] mass: 63.546000 poscar_order: - 1 - 2 - 3 - 4 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