Materials id 4575 / MgGeO3 / Pbca (61) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pbca (61) / -P 2ac 2ab - Number of formula units (Z): 16 - Phonon raw data: :download:`mp-4575-20180417.tar.lzma <./mp-4575-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-4575/ `_ Phonon band structure ---------------------- .. image:: mp-4575-band.png Phonon DOS ----------- .. image:: mp-4575-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-4575-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.3600946799999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 18.8804117100000006, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 8.9561778699999994 ] # c points: - 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symbol: Ge # 71 coordinates: [ 0.9621855900000000, 0.2704310800000000, 0.8456947400000000 ] mass: 72.640000 - symbol: Ge # 72 coordinates: [ 0.4621855900000000, 0.2295689200000000, 0.1543052600000000 ] mass: 72.640000 - symbol: Ge # 73 coordinates: [ 0.6940433600000000, 0.4723318500000000, 0.6598468199999999 ] mass: 72.640000 - symbol: Ge # 74 coordinates: [ 0.1940433600000000, 0.0276681500000000, 0.3401531800000000 ] mass: 72.640000 - symbol: Ge # 75 coordinates: [ 0.8059566400000000, 0.5276681500000000, 0.1598468200000000 ] mass: 72.640000 - symbol: Ge # 76 coordinates: [ 0.3059566400000000, 0.9723318500000000, 0.8401531800000001 ] mass: 72.640000 - symbol: Ge # 77 coordinates: [ 0.3059566400000000, 0.5276681500000000, 0.3401531800000000 ] mass: 72.640000 - symbol: Ge # 78 coordinates: [ 0.8059566400000000, 0.9723318500000000, 0.6598468199999999 ] mass: 72.640000 - symbol: Ge # 79 coordinates: [ 0.1940433600000000, 0.4723318500000000, 0.8401531800000001 ] mass: 72.640000 - symbol: Ge # 80 coordinates: [ 0.6940433600000000, 0.0276681500000000, 0.1598468200000000 ] mass: 72.640000 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 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