# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3e7bc9d-6f3f-4da8-b59f-6f87572225ed/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Rb2Sn2O3 / R-3m (166) / materials id 7863](https://mdr.nims.go.jp/datasets/db11605e-7a04-4c6e-9861-53dcf9016f63) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.163129293578300, 0.094182741406736, 0.066888619337266 ] # b* - [ 0.000000000000000, -0.188365483120752, 0.066888619337266 ] # c*unit_cell: lattice: - [ 6.130106850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.065053430000000, 5.308828260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.950226360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 7 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 3 - symbol: Rb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 11 - symbol: Sn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236884760000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.096448580000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.570218090000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.429781910000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.903551420000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763115240000000 ] mass: 118.710000 reduced_to: 17supercell: lattice: - [ 12.260213700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.130106860000000, 10.617656520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.950226360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.416666665000000, 0.083333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 29 coordinates: [ 0.083333335000000, 0.166666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.583333335000000, 0.166666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.083333335000000, 0.666666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 32 coordinates: [ 0.583333335000000, 0.666666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 33 coordinates: [ 0.333333335000000, 0.416666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.833333335000000, 0.416666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.333333335000000, 0.916666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 36 coordinates: [ 0.833333335000000, 0.916666665000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 9 - symbol: Rb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 41 - symbol: Sn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236884760000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.236884760000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.236884760000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.236884760000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.096448580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.096448580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.096448580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.096448580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.570218090000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.570218090000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.570218090000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.570218090000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.429781910000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.429781910000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.429781910000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.429781910000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.903551420000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.903551420000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.903551420000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.903551420000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.763115240000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763115240000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.763115240000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.763115240000000 ] mass: 118.710000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -3.395309900000000, 1.500265620000000, -2.001916220000000 ] - [ 1.500265620000000, -1.662952370000000, 1.155806870000000 ] - [ -0.834398770000000, 0.481740350000000, -1.848041450000000 ]- # 2 (O) - [ -0.796773613155589, 0.000000002264934, -0.000000002918982 ] - [ 0.000000007152328, -4.261488656844409, -2.311613738715093 ] - [ 0.000000004551545, -0.963480706311792, -1.848041450000002 ]- # 3 (O) - [ -3.395309891844409, -1.500265624701283, 2.001916222918982 ] - [ -1.500265624715979, -1.662952378155589, 1.155806868715093 ] - [ 0.834398765448456, 0.481740356311791, -1.848041450000002 ]- # 4 (Rb) - [ 1.434203680000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.434203680000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886014610000000 ]- # 5 (Rb) - [ 1.240627900000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.240627900000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.467830810000000 ]- # 6 (Sn) - [ 2.456280920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.456280920000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.595139460000000 ]- # 7 (Sn) - [ 2.456280920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.456280920000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.595139460000000 ]dielectric_constant: - [ 6.774844000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.774844000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.449146890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1271508500000000, 0.0614741100000000, -0.0660616100000000 ] - 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