Materials id 17256 / Rb2Hf3OF12 / R-3m (166) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3m (166) / -R 3 2" - Number of formula units (Z): 6 - Phonon raw data: :download:`mp-17256-20180417.tar.lzma <./mp-17256-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17256/ `_ Phonon band structure ---------------------- .. image:: mp-17256-band.png Phonon DOS ----------- .. image:: mp-17256-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17256-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.6532013399999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.8266006699999999, 6.6278667699999998, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 29.8103773399999987 ] # c points: - 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symbol: Hf # 101 coordinates: [ 0.8177080799999999, 0.1822919200000000, 0.6070858900000000 ] mass: 178.490000 - symbol: Hf # 102 coordinates: [ 0.8177080799999999, 0.6354161500000000, 0.6070858900000000 ] mass: 178.490000 - symbol: Hf # 103 coordinates: [ 0.8489585900000000, 0.6979171900000000, 0.7262474400000000 ] mass: 178.490000 - symbol: Hf # 104 coordinates: [ 0.8489585900000000, 0.1510414100000000, 0.7262474400000000 ] mass: 178.490000 - symbol: Hf # 105 coordinates: [ 0.3020828100000000, 0.1510414100000000, 0.7262474400000000 ] mass: 178.490000 - symbol: Hf # 106 coordinates: [ 0.0312505200000000, 0.5156252500000000, 0.9404192200000000 ] mass: 178.490000 - symbol: Hf # 107 coordinates: [ 0.4843747500000000, 0.5156252500000000, 0.9404192200000000 ] mass: 178.490000 - symbol: Hf # 108 coordinates: [ 0.4843747500000000, 0.9687494800000001, 0.9404192200000000 ] mass: 178.490000 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 - 57 - 58 - 59 - 60 - 61 - 62 - 63 - 64 - 65 - 66 - 67 - 68 - 69 - 70 - 71 - 72 - 73 - 74 - 75 - 76 - 77 - 78 - 79 - 80 - 81 - 82 - 83 - 84 - 85 - 86 - 87 - 88 - 89 - 90 - 91 - 92 - 93 - 94 - 95 - 96 - 97 - 98 - 99 - 100 - 101 - 102 - 103 - 104 - 105 - 106 - 107 - 108 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