# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0699d6d3-ed66-43f2-940f-7480f90582d7/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 GaAgO2 / P6_3/mmc (194) / materials id 11020](https://mdr.nims.go.jp/datasets/d683bba3-43bf-4475-beca-c44ed5bebe58) ## 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: - [ 2.986688670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.493344340000000, 2.586548270000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.386615634279271, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080950298020263 ] # c*unit_cell: lattice: - [ 2.986688670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.493344340000000, 2.586548270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.353259030000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081533840000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918466160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.418466160000000 ] mass: 15.999400 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 8supercell: lattice: - [ 11.946754680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.973377360000000, 10.346193080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.353259030000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.581533840000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.418466160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.418466160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.418466160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.418466160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.418466160000000 ] mass: 15.999400 reduced_to: 49 - symbol: Ga # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 74 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 77 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 84 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 86 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 87 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 88 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 90 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 91 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 93 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 94 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 95 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ag # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750000000000000 ] mass: 107.868200 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.115035200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.115035200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366432360000000 ]- # 2 (O) - [ -2.115035200000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.115035200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366432360000000 ]- # 3 (O) - [ -2.115035200000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.115035200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366432360000000 ]- # 4 (O) - [ -2.115035200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.115035200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366432360000000 ]- # 5 (Ga) - [ 3.427967050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.427967050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.837660920000000 ]- # 6 (Ga) - [ 3.427967050000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.427967050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.837660920000000 ]- # 7 (Ag) - 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