# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0635e9a7-52bf-4db7-a5dd-c34e3b69ea1a/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 AlAuO2 / P6_3/mmc (194) / materials id 16613](https://mdr.nims.go.jp/datasets/0ea1c7a3-541d-42e2-b191-f67e482917a7) ## 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: - [ 2.897149250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.448574620000000, 2.509004840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.183599200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577683730000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.077683730000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.922316270000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422316270000000 ] mass: 15.999400 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Au # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.345166891212111, 0.199282197588015, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.398564396551742, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082077552255659 ] # c*unit_cell: lattice: - [ 2.897149250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.448574620000000, 2.509004840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.183599200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.077683730000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.922316270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422316270000000 ] mass: 15.999400 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 8supercell: lattice: - [ 11.588597000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.794298480000000, 10.036019359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.183599200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.577683730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.077683730000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.922316270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.422316270000000 ] mass: 15.999400 reduced_to: 49 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 74 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 86 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 87 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 88 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 90 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 91 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 93 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 94 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Au # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.050726520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050726520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.623764120000000 ]- # 2 (O) - [ -2.050726520000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.050726520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.623764120000000 ]- # 3 (O) - [ -2.050726520000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.050726520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.623764120000000 ]- # 4 (O) - [ -2.050726520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050726520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.623764120000000 ]- # 5 (Al) - [ 3.095580750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.095580750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.290432490000000 ]- # 6 (Al) - [ 3.095580750000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.095580750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.290432490000000 ]- # 7 (Au) - 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