Materials id 15077 / Ag7AsS6 / P2_13 (198) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_13 (198) / P 2ac 2ab 3 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-15077-20180417.tar.lzma <./mp-15077-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-15077/ `_ Phonon band structure ---------------------- .. image:: mp-15077-band.png Phonon DOS ----------- .. image:: mp-15077-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-15077-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 10.3056305300000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 10.3056305300000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.3056305300000002 ] # c points: - symbol: S # 1 coordinates: [ 0.8696847599999999, 0.6236146299999999, 0.1146174100000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.3696847600000000, 0.8763853700000001, 0.8853825900000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.1303152400000000, 0.1236146300000000, 0.3853825900000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.8763853700000001, 0.8853825900000000, 0.3696847600000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.3853825900000000, 0.1303152400000000, 0.1236146300000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.8853825900000000, 0.3696847600000000, 0.8763853700000001 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.6236146299999999, 0.1146174100000000, 0.8696847599999999 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.1146174100000000, 0.8696847599999999, 0.6236146299999999 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.1236146300000000, 0.3853825900000000, 0.1303152400000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.3763853700000000, 0.6146174100000000, 0.6303152400000001 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.6146174100000000, 0.6303152400000001, 0.3763853700000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.6303152400000001, 0.3763853700000000, 0.6146174100000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.2288751800000000, 0.2711248200000000, 0.7288751800000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.0371345400000000, 0.0371345400000000, 0.0371345400000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.2711248200000000, 0.7288751800000000, 0.2288751800000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.7711248200000000, 0.7711248200000000, 0.7711248200000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.6223021000000000, 0.8776979000000000, 0.1223021000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.8776979000000000, 0.1223021000000000, 0.6223021000000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.1223021000000000, 0.6223021000000000, 0.8776979000000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.3776979000000000, 0.3776979000000000, 0.3776979000000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.9628654600000000, 0.5371345400000000, 0.4628654600000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.5371345400000000, 0.4628654600000000, 0.9628654600000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.4628654600000000, 0.9628654600000000, 0.5371345400000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.7288751800000000, 0.2288751800000000, 0.2711248200000000 ] mass: 32.065000 - symbol: As # 25 coordinates: [ 0.4988716900000000, 0.0011283100000000, 0.9988716900000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.0011283100000000, 0.9988716900000000, 0.4988716900000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.9988716900000000, 0.4988716900000000, 0.0011283100000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.5011283100000000, 0.5011283100000000, 0.5011283100000000 ] mass: 74.921600 - symbol: Ag # 29 coordinates: [ 0.6522845800000000, 0.6748252200000000, 0.9860227200000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.1522845800000000, 0.8251747800000000, 0.0139772800000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.3477154200000000, 0.1748252200000000, 0.5139772800000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.8251747800000000, 0.0139772800000000, 0.1522845800000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.5139772800000000, 0.3477154200000000, 0.1748252200000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.0139772800000000, 0.1522845800000000, 0.8251747800000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.6748252200000000, 0.9860227200000000, 0.6522845800000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.9860227200000000, 0.6522845800000000, 0.6748252200000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.1748252200000000, 0.5139772800000000, 0.3477154200000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.3251747800000000, 0.4860227200000000, 0.8477154200000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.4860227200000000, 0.8477154200000000, 0.3251747800000000 ] mass: 107.868200 - symbol: Ag # 40 coordinates: [ 0.8477154200000000, 0.3251747800000000, 0.4860227200000000 ] mass: 107.868200 - symbol: Ag # 41 coordinates: [ 0.7588752200000000, 0.4688990800000000, 0.2595677200000000 ] mass: 107.868200 - symbol: Ag # 42 coordinates: [ 0.2588752200000000, 0.0311009200000000, 0.7404322800000001 ] mass: 107.868200 - symbol: Ag # 43 coordinates: [ 0.2411247800000000, 0.9688990800000000, 0.2404322800000000 ] mass: 107.868200 - symbol: Ag # 44 coordinates: [ 0.0311009200000000, 0.7404322800000001, 0.2588752200000000 ] mass: 107.868200 - symbol: Ag # 45 coordinates: [ 0.2404322800000000, 0.2411247800000000, 0.9688990800000000 ] mass: 107.868200 - symbol: Ag # 46 coordinates: [ 0.7404322800000001, 0.2588752200000000, 0.0311009200000000 ] mass: 107.868200 - symbol: Ag # 47 coordinates: [ 0.4688990800000000, 0.2595677200000000, 0.7588752200000000 ] mass: 107.868200 - symbol: Ag # 48 coordinates: [ 0.2595677200000000, 0.7588752200000000, 0.4688990800000000 ] mass: 107.868200 - symbol: Ag # 49 coordinates: [ 0.9688990800000000, 0.2404322800000000, 0.2411247800000000 ] mass: 107.868200 - symbol: Ag # 50 coordinates: [ 0.5311009200000000, 0.7595677199999999, 0.7411247800000000 ] mass: 107.868200 - symbol: Ag # 51 coordinates: [ 0.7595677199999999, 0.7411247800000000, 0.5311009200000000 ] mass: 107.868200 - symbol: Ag # 52 coordinates: [ 0.7411247800000000, 0.5311009200000000, 0.7595677199999999 ] mass: 107.868200 - symbol: Ag # 53 coordinates: [ 0.0956788000000000, 0.4043212000000000, 0.5956788000000000 ] mass: 107.868200 - symbol: Ag # 54 coordinates: [ 0.4043212000000000, 0.5956788000000000, 0.0956788000000000 ] mass: 107.868200 - symbol: Ag # 55 coordinates: [ 0.5956788000000000, 0.0956788000000000, 0.4043212000000000 ] mass: 107.868200 - symbol: Ag # 56 coordinates: [ 0.9043212000000000, 0.9043212000000000, 0.9043212000000000 ] mass: 107.868200 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 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 - 53 - 54 - 55 - 56 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