Materials id 23452 / Sn3BrF5 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-23452-20180417.tar.lzma <./mp-23452-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-23452/ `_ Phonon band structure ---------------------- .. image:: mp-23452-band.png Phonon DOS ----------- .. image:: mp-23452-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-23452-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 4.1265237499999996, 0.0000000000000000, 0.0140292500000000 ] # a - [ 0.0000000000000000, 12.5473651000000004, 0.0000000000000000 ] # b - [ -4.1042969500000002, 0.0000000000000000, 12.5807094700000004 ] # c points: - symbol: F # 1 coordinates: [ 0.8545374999999999, 0.6587326500000000, 0.3416982300000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.1454625000000000, 0.1587326500000000, 0.1583017700000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.1454625000000000, 0.3412673500000000, 0.6583017700000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.8545374999999999, 0.8412673500000000, 0.8416982300000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.3767814700000000, 0.9862213500000000, 0.3792658500000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.6232185300000000, 0.4862213500000000, 0.1207341500000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.6232185300000000, 0.0137786500000000, 0.6207341500000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.3767814700000000, 0.5137786500000000, 0.8792658500000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.0567120000000000, 0.6189887100000000, 0.0157851200000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.9432880000000000, 0.1189887100000000, 0.4842148800000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.9432880000000000, 0.3810112900000000, 0.9842148800000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.0567120000000000, 0.8810112900000000, 0.5157851200000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.4106717100000000, 0.7755245300000000, 0.4033401200000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.5893282900000000, 0.2755245300000000, 0.0966598800000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.5893282900000000, 0.2244754700000000, 0.5966598800000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.4106717100000000, 0.7244754700000000, 0.9033401200000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.2471356800000000, 0.9028531800000000, 0.7258406900000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.7528643200000000, 0.4028531800000000, 0.7741593100000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.7528643200000000, 0.0971468200000000, 0.2741593100000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.2471356800000000, 0.5971468200000000, 0.2258406900000000 ] mass: 18.998403 - symbol: Br # 21 coordinates: [ 0.1258420200000000, 0.8796005600000000, 0.1202964600000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.8741579800000000, 0.3796005600000000, 0.3797035400000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.8741579800000000, 0.1203994400000000, 0.8797035400000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.1258420200000000, 0.6203994400000000, 0.6202964600000000 ] mass: 79.904000 - symbol: Sn # 25 coordinates: [ 0.9380937700000000, 0.8749922000000000, 0.3446698400000000 ] mass: 118.710000 - symbol: Sn # 26 coordinates: [ 0.0619062300000000, 0.3749922000000000, 0.1553301600000000 ] mass: 118.710000 - symbol: Sn # 27 coordinates: [ 0.0619062300000000, 0.1250078000000000, 0.6553301600000000 ] mass: 118.710000 - symbol: Sn # 28 coordinates: [ 0.9380937700000000, 0.6250078000000000, 0.8446698400000000 ] mass: 118.710000 - symbol: Sn # 29 coordinates: [ 0.5658638400000000, 0.6574098000000000, 0.1284683800000000 ] mass: 118.710000 - symbol: Sn # 30 coordinates: [ 0.4341361600000000, 0.1574098000000000, 0.3715316200000000 ] mass: 118.710000 - symbol: Sn # 31 coordinates: [ 0.4341361600000000, 0.3425902000000000, 0.8715316200000000 ] mass: 118.710000 - symbol: Sn # 32 coordinates: [ 0.5658638400000000, 0.8425902000000000, 0.6284683800000000 ] mass: 118.710000 - symbol: Sn # 33 coordinates: [ 0.4277240700000000, 0.5997771800000000, 0.4013094200000000 ] mass: 118.710000 - symbol: Sn # 34 coordinates: [ 0.5722759300000000, 0.0997771800000000, 0.0986905800000000 ] mass: 118.710000 - symbol: Sn # 35 coordinates: [ 0.5722759300000000, 0.4002228200000000, 0.5986905800000000 ] mass: 118.710000 - symbol: Sn # 36 coordinates: [ 0.4277240700000000, 0.9002228200000000, 0.9013094200000000 ] 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 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 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