Materials id 18129 / La2ZnGa2S6O / P-42_1m (113) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-42_1m (113) / P -4 2ab - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-18129-20180417.tar.lzma <./mp-18129-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18129/ `_ Phonon band structure ---------------------- .. image:: mp-18129-band.png Phonon DOS ----------- .. image:: mp-18129-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18129-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.2878018699999991, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 9.2878018699999991, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 6.0167401600000003 ] # c points: - symbol: O # 1 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7616707200000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2383292800000000 ] mass: 15.999400 - symbol: S # 3 coordinates: [ 0.6664938200000000, 0.4355994400000000, 0.2619203700000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.3335061800000000, 0.5644005600000001, 0.2619203700000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.5644005600000001, 0.6664938200000000, 0.7380796300000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.4355994400000000, 0.3335061800000000, 0.7380796300000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.9355994399999999, 0.1664938200000000, 0.2619203700000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.1664938200000000, 0.0644005600000000, 0.7380796300000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.8335061800000000, 0.9355994399999999, 0.7380796300000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.0644005600000000, 0.8335061800000000, 0.2619203700000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.6322019300000000, 0.8677980700000000, 0.2807128100000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.8677980700000000, 0.3677980700000000, 0.7192871900000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.1322019300000000, 0.6322019300000000, 0.7192871900000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.3677980700000000, 0.1322019300000000, 0.2807128100000000 ] mass: 32.065000 - symbol: Zn # 15 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 65.409000 - symbol: Zn # 16 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 65.409000 - symbol: Ga # 17 coordinates: [ 0.3709956700000000, 0.1290043300000000, 0.9115352500000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.6290043300000000, 0.8709956700000000, 0.9115352500000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.1290043300000000, 0.6290043300000000, 0.0884647500000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.8709956700000000, 0.3709956700000000, 0.0884647500000000 ] mass: 69.723000 - symbol: La # 21 coordinates: [ 0.1552836800000000, 0.3447163200000000, 0.4926156100000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.3447163200000000, 0.8447163200000000, 0.5073843900000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.6552836800000000, 0.1552836800000000, 0.5073843900000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.8447163200000000, 0.6552836800000000, 0.4926156100000000 ] mass: 138.905470 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 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