# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8982112-b7e3-453b-9bbd-6c2dcc430023/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 ZnO / P6_3mc (186) / materials id 2133](https://mdr.nims.go.jp/datasets/b6e707f8-ae4c-4315-a365-12c1de2a7a9e) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.237527620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.618763800000000, 2.803781160000000, 0.000000000000000 ] # b - 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symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.620390280000000 ] mass: 15.999400 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499299720000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999299720000000 ] mass: 65.380000 reduced_to: 4supercell: lattice: - [ 12.950110479999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.475055200000000, 11.215124640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.453118840000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.060195140000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Zn # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.749649860000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.499649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.999649860000000 ] mass: 65.380000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.207679700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.207679700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.236307400000000 ]- # 2 (O) - [ -2.207679699999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.207679700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.236307400000000 ]- # 3 (Zn) - [ 2.207679700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.207679700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.236307400000000 ]- # 4 (Zn) - [ 2.207679699999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.207679700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.236307400000000 ]dielectric_constant: - [ 8.714731260000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.714731260000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.799084170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1245296000000000, -0.0018027600000000, 0.0013550900000000 ] - 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