Materials id 14708 / Tm2Ge2O7 / P4_12_12 (92) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P4_12_12 (92) / P 4abw 2nw - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-14708-20180417.tar.lzma <./mp-14708-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-14708/ `_ Phonon band structure ---------------------- .. image:: mp-14708-band.png Phonon DOS ----------- .. image:: mp-14708-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-14708-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.7219387499999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 6.7219387499999996, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 12.2252760800000004 ] # c points: - 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symbol: O # 21 coordinates: [ 0.0794956900000000, 0.9632322300000000, 0.6203224100000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.5367677700000000, 0.5794956900000000, 0.8703224100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.4632322300000000, 0.4205043100000000, 0.3703224100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.5794956900000000, 0.5367677700000000, 0.1296775900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.4205043100000000, 0.4632322300000000, 0.6296775900000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.9205043100000000, 0.0367677700000000, 0.1203224100000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.9632322300000000, 0.0794956900000000, 0.3796775900000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.0367677700000000, 0.9205043100000000, 0.8796775900000000 ] mass: 15.999400 - symbol: Ge # 29 coordinates: [ 0.8505858400000000, 0.1010934200000000, 0.8826356500000000 ] mass: 72.640000 - symbol: Ge # 30 coordinates: [ 0.1494141600000000, 0.8989065800000000, 0.3826356500000000 ] mass: 72.640000 - symbol: Ge # 31 coordinates: [ 0.1010934200000000, 0.8505858400000000, 0.1173643500000000 ] mass: 72.640000 - symbol: Ge # 32 coordinates: [ 0.6010934200000000, 0.6494141600000000, 0.6326356500000000 ] mass: 72.640000 - symbol: Ge # 33 coordinates: [ 0.3989065800000000, 0.3505858400000000, 0.1326356500000000 ] mass: 72.640000 - symbol: Ge # 34 coordinates: [ 0.6494141600000000, 0.6010934200000000, 0.3673643500000000 ] mass: 72.640000 - symbol: Ge # 35 coordinates: [ 0.3505858400000000, 0.3989065800000000, 0.8673643500000000 ] mass: 72.640000 - symbol: Ge # 36 coordinates: [ 0.8989065800000000, 0.1494141600000000, 0.6173643500000000 ] mass: 72.640000 - symbol: Tm # 37 coordinates: [ 0.6441338000000000, 0.1282154200000000, 0.3640264000000000 ] mass: 168.934210 - symbol: Tm # 38 coordinates: [ 0.3558662000000000, 0.8717845800000000, 0.8640264000000000 ] mass: 168.934210 - symbol: Tm # 39 coordinates: [ 0.1282154200000000, 0.6441338000000000, 0.6359736000000000 ] mass: 168.934210 - symbol: Tm # 40 coordinates: [ 0.6282154200000000, 0.8558662000000000, 0.1140264000000000 ] mass: 168.934210 - symbol: Tm # 41 coordinates: [ 0.3717845800000000, 0.1441338000000000, 0.6140264000000000 ] mass: 168.934210 - symbol: Tm # 42 coordinates: [ 0.8558662000000000, 0.6282154200000000, 0.8859736000000000 ] mass: 168.934210 - symbol: Tm # 43 coordinates: [ 0.1441338000000000, 0.3717845800000000, 0.3859736000000000 ] mass: 168.934210 - symbol: Tm # 44 coordinates: [ 0.8717845800000000, 0.3558662000000000, 0.1359736000000000 ] mass: 168.934210 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 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