Materials id 18651 / Sr3DyRhO6 / 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-18651-20180417.tar.lzma <./mp-18651-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18651/ `_ Phonon band structure ---------------------- .. image:: mp-18651-band.png Phonon DOS ----------- .. image:: mp-18651-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18651-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.7156522499999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ -4.8578261300000003, 8.4140016699999993, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.2576125699999992 ] # c points: - 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symbol: O # 21 coordinates: [ 0.8235302200000000, 0.3112003100000000, 0.7213494499999999 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.1764697800000000, 0.4876700800000000, 0.7786505500000001 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.5123299200000000, 0.6887996900000000, 0.7786505500000001 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.3112003100000000, 0.8235302200000000, 0.7786505500000001 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.5123299200000000, 0.8235302200000000, 0.2786505500000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.3112003100000000, 0.4876700800000000, 0.2786505500000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.1764697800000000, 0.6887996900000000, 0.2786505500000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.8235302200000000, 0.5123299200000000, 0.2213494500000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.6887996900000000, 0.1764697800000000, 0.2213494500000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.4876700800000000, 0.3112003100000000, 0.2213494500000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.1543367500000000, 0.5098031100000000, 0.0546827800000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.3554663600000000, 0.8456632500000000, 0.0546827800000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.4901968900000000, 0.6445336400000000, 0.0546827800000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.8431364500000000, 0.8210034200000000, 0.1119838900000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.1789965800000000, 0.0221330300000000, 0.1119838900000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.9778669700000000, 0.1568635500000000, 0.1119838900000000 ] mass: 15.999400 - symbol: Sr # 37 coordinates: [ 0.0357077000000000, 0.3333333300000000, 0.5833333300000000 ] mass: 87.620000 - symbol: Sr # 38 coordinates: [ 0.6666666700000000, 0.7023743700000000, 0.5833333300000000 ] mass: 87.620000 - symbol: Sr # 39 coordinates: [ 0.2976256300000000, 0.9642923000000000, 0.5833333300000000 ] mass: 87.620000 - symbol: Sr # 40 coordinates: [ 0.9642923000000000, 0.6666666700000000, 0.4166666700000000 ] mass: 87.620000 - 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symbol: Sr # 51 coordinates: [ 0.6309589700000000, 0.6309589700000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 52 coordinates: [ 0.2976256300000000, 0.3333333300000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Sr # 53 coordinates: [ 0.0357077000000000, 0.7023743700000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Sr # 54 coordinates: [ 0.6666666700000000, 0.9642923000000000, 0.0833333300000000 ] mass: 87.620000 - symbol: Rh # 55 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 102.905500 - symbol: Rh # 56 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 102.905500 - symbol: Rh # 57 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ] mass: 102.905500 - symbol: Rh # 58 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ] mass: 102.905500 - symbol: Rh # 59 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ] mass: 102.905500 - symbol: Rh # 60 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ] mass: 102.905500 - symbol: Dy # 61 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ] mass: 162.500000 - symbol: Dy # 62 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ] mass: 162.500000 - symbol: Dy # 63 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ] mass: 162.500000 - symbol: Dy # 64 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ] mass: 162.500000 - symbol: Dy # 65 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ] mass: 162.500000 - symbol: Dy # 66 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ] mass: 162.500000 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