# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/faeb7c03-19f0-4438-9530-dfebb5d6c038/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 DyAlO3 / R-3c (167) / materials id 754936](https://mdr.nims.go.jp/datasets/6aa4a5b9-a4fd-4742-9285-c572679924fa) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"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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[ 10.505141820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.252570900000000, 9.097719700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.565882439999999 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333330000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333330000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333330000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333330000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666670000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666670000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666670000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666670000000 ] mass: 162.500000 reduced_to: 5 - symbol: Al # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.787555460000000, 0.787555460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.166666665000000, 0.120888790000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.666666665000000, 0.120888790000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.166666665000000, 0.620888790000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.666666665000000, 0.620888790000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.212444540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.212444540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.712444540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.712444540000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.379111210000000, 0.045777875000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.879111210000000, 0.045777875000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.379111210000000, 0.545777875000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.879111210000000, 0.545777875000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.454222125000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.954222125000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.454222125000000, 0.833333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.954222125000000, 0.833333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.045777875000000, 0.166666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.545777875000000, 0.166666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.045777875000000, 0.666666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.545777875000000, 0.666666665000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.120888790000000, 0.454222125000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.620888790000000, 0.454222125000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.120888790000000, 0.954222125000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.620888790000000, 0.954222125000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.287555460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.287555460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.787555460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.787555460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.333333335000000, 0.379111210000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.833333335000000, 0.379111210000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.333333335000000, 0.879111210000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.833333335000000, 0.879111210000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.212444540000000, 0.212444540000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.712444540000000, 0.212444540000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.212444540000000, 0.712444540000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - 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