Materials id 17324 / ZrSnS3 / 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-17324-20180417.tar.lzma <./mp-17324-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17324/ `_ Phonon band structure ---------------------- .. image:: mp-17324-band.png Phonon DOS ----------- .. image:: mp-17324-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17324-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.2168461500000003, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 3.6968860000000001, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 13.4244812600000003 ] # c points: - symbol: S # 1 coordinates: [ 0.5073674800000000, 0.2500000000000000, 0.3890789400000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.4926325200000000, 0.7500000000000000, 0.6109210600000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.0073674800000000, 0.2500000000000000, 0.1109210600000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.9926325200000000, 0.7500000000000000, 0.8890789400000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.8305776100000000, 0.7500000000000000, 0.4849693600000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.1694223900000000, 0.2500000000000000, 0.5150306400000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.3305776100000000, 0.7500000000000000, 0.0150306400000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.6694223900000000, 0.2500000000000000, 0.9849693600000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.7267488900000000, 0.7500000000000000, 0.2179956500000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.2732511100000000, 0.2500000000000000, 0.7820043500000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.2267488900000000, 0.7500000000000000, 0.2820043500000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.7732511100000000, 0.2500000000000000, 0.7179956500000000 ] mass: 32.065000 - symbol: Zr # 13 coordinates: [ 0.6634478500000000, 0.2500000000000000, 0.5463033600000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.3365521500000000, 0.7500000000000000, 0.4536966400000000 ] mass: 91.224000 - symbol: Zr # 15 coordinates: [ 0.1634478500000000, 0.2500000000000000, 0.9536966400000000 ] mass: 91.224000 - symbol: Zr # 16 coordinates: [ 0.8365521500000000, 0.7500000000000000, 0.0463033600000000 ] mass: 91.224000 - symbol: Sn # 17 coordinates: [ 0.9601593500000000, 0.7500000000000000, 0.6682923600000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.0398406500000000, 0.2500000000000000, 0.3317076400000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.4601593500000000, 0.7500000000000000, 0.8317076400000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.5398406500000000, 0.2500000000000000, 0.1682923600000000 ] 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 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