# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1501c531-01a2-4f3f-bfde-31a501caecf3/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 AlAgO2 / P6_3/mmc (194) / materials id 9631](https://mdr.nims.go.jp/datasets/0c69cb73-137a-4a0c-ac11-478556d31aa2) ## 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: - [ 2.881094550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.440547270000000, 2.495101070000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.400785367784721, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082031740492130 ] # c*unit_cell: lattice: - [ 2.881094550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.440547270000000, 2.495101070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.190403300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.078491520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.921508480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421508480000000 ] 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: Ag # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 8supercell: lattice: - [ 11.524378199999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.762189080000000, 9.980404280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.190403300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.578491520000000 ] mass: 15.999400 reduced_to: 1 - 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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: Ag # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113born_effective_charge:- # 1 (O) - [ -1.994590650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.994590650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.381222790000000 ]- # 2 (O) - [ -1.994590650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.994590650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.381222790000000 ]- # 3 (O) - [ -1.994590650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.994590650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.381222790000000 ]- # 4 (O) - [ -1.994590650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.994590650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.381222790000000 ]- # 5 (Al) - [ 3.085775240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085775240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.021876330000000 ]- # 6 (Al) - [ 3.085775239999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.085775240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.021876330000000 ]- # 7 (Ag) - 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