# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e4fbeb7-5f5b-4996-9f7b-b8e100cb386c/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 ScCuO2 / P6_3/mmc (194) / materials id 3642](https://mdr.nims.go.jp/datasets/580ac3cb-c6c5-416a-b5f8-b8fcc2a5d909) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.202035290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.601017650000000, 2.773043900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.306065990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.410374360000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.910374360000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089625640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589625640000000 ] mass: 15.999400 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Cu # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.312301367546764, 0.180307279506649, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.360614557887093, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088448095109694 ] # c*unit_cell: lattice: - [ 3.202035290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.601017650000000, 2.773043900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.306065990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.910374360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089625640000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589625640000000 ] mass: 15.999400 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 8supercell: lattice: - [ 12.808141160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.404070600000000, 11.092175599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.306065990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.410374360000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.589625640000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: Sc # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 84 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 86 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 87 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 88 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 90 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 91 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 93 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 94 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 81 - symbol: Cu # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.250000000000000 ] mass: 63.546000 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.355882950000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.355882950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.295287190000000 ]- # 2 (O) - [ -2.355882950000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.355882950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.295287190000000 ]- # 3 (O) - [ -2.355882950000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.355882950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.295287190000000 ]- # 4 (O) - [ -2.355882950000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.355882950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.295287190000000 ]- # 5 (Sc) - [ 4.386912710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.386912710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.347564060000000 ]- # 6 (Sc) - [ 4.386912710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.386912710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.347564060000001 ]- # 7 (Cu) - [ 0.324853200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.324853200000000, 0.000000000000000 ] - 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