# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fecb1ab-82a6-42ef-9de4-235124a311eb/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 PbI2 / P-3m1 (164) / materials id 22893](https://mdr.nims.go.jp/datasets/9979823b-ce7a-471a-8410-69aae235953c) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.527270870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263635430000000, 3.920731590000000, 0.000000000000000 ] # b - 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symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3supercell: lattice: - [ 18.109083479999999, 0.000000000000000, 0.000000000000000 ] # a - [ -9.054541720000000, 15.682926360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.918367660000001 ] # c points: - symbol: I # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - symbol: I # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - symbol: I # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.089237666666667 ] mass: 126.904470 reduced_to: 1 - 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symbol: Pb # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 130 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 132 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 134 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 135 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 141 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 142 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 97born_effective_charge:- # 1 (I) - [ -2.050081950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050081950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917804820000000 ]- # 2 (I) - [ -2.050081950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050081950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917804820000000 ]- # 3 (Pb) - [ 4.100163900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.100163900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.835609630000000 ]dielectric_constant: - 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