Materials id 6361 / NaSr3NbO6 / R-3c (167) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R-3c (167) / -R 3 2"c - Number of formula units (Z): 6 - Phonon raw data: :download:`mp-6361-20180417.tar.lzma <./mp-6361-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6361/ `_ Phonon band structure ---------------------- .. image:: mp-6361-band.png Phonon DOS ----------- .. image:: mp-6361-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6361-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.7496409600000007, 0.0000000000000000, 0.0000000000000000 ] # a - [ -4.8748204800000003, 8.4434367600000009, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.5862505900000006 ] # c points: - 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symbol: O # 21 coordinates: [ 0.5147939300000000, 0.6929020299999999, 0.7667678999999999 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.4852060700000000, 0.1781081000000000, 0.7332321000000001 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.8218919000000000, 0.3070979700000000, 0.7332321000000001 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.6929020299999999, 0.5147939300000000, 0.7332321000000001 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.8218919000000000, 0.5147939300000000, 0.2332321000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.6929020299999999, 0.1781081000000000, 0.2332321000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.4852060700000000, 0.3070979700000000, 0.2332321000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.5147939300000000, 0.8218919000000000, 0.2667679000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.3070979700000000, 0.4852060700000000, 0.2667679000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.1781081000000000, 0.6929020299999999, 0.2667679000000000 ] mass: 15.999400 - 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symbol: Sr # 51 coordinates: [ 0.6473611400000000, 0.0000000000000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 52 coordinates: [ 0.9806944800000000, 0.3140278100000000, 0.9166666700000000 ] mass: 87.620000 - symbol: Sr # 53 coordinates: [ 0.3333333300000000, 0.0193055200000000, 0.9166666700000000 ] mass: 87.620000 - symbol: Sr # 54 coordinates: [ 0.6859721900000000, 0.6666666700000000, 0.9166666700000000 ] mass: 87.620000 - symbol: Sr # 55 coordinates: [ 0.0193055200000000, 0.6859721900000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Sr # 56 coordinates: [ 0.6666666700000000, 0.9806944800000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Sr # 57 coordinates: [ 0.3140278100000000, 0.3333333300000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Sr # 58 coordinates: [ 0.6473611400000000, 0.6473611400000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 59 coordinates: [ 0.0000000000000000, 0.3526388600000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 60 coordinates: [ 0.3526388600000000, 0.0000000000000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Nb # 61 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 92.906380 - symbol: Nb # 62 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 92.906380 - symbol: Nb # 63 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 92.906380 - symbol: Nb # 64 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ] mass: 92.906380 - symbol: Nb # 65 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 92.906380 - symbol: Nb # 66 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ] mass: 92.906380 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 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