# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6dab519f-687b-406b-820e-79c49d8b3707/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 CdI2 / P-3m1 (164) / materials id 567259](https://mdr.nims.go.jp/datasets/5ca7640a-5bdb-4c4d-b622-940b9ace98f1) ## 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: - [ 4.221335960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110667980000000, 3.655784180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.870618559999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: I # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248181420000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751818580000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236891829855684, 0.136769561708646, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273539123417291, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145547302803548 ] # c*unit_cell: lattice: - [ 4.221335960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110667980000000, 3.655784180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.870618560000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248181420000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751818580000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 16.885343840000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.442671920000000, 14.623136720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.611855679999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: I # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.082727140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.082727140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.082727140000000 ] mass: 126.904470 reduced_to: 49 - 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symbol: I # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.583939526666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 129 coordinates: [ 0.166666667500000, 0.083333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 130 coordinates: [ 0.416666667500000, 0.083333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 131 coordinates: [ 0.666666667500000, 0.083333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 132 coordinates: [ 0.916666667500000, 0.083333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 133 coordinates: [ 0.166666667500000, 0.333333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 134 coordinates: [ 0.416666667500000, 0.333333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 135 coordinates: [ 0.666666667500000, 0.333333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 136 coordinates: [ 0.916666667500000, 0.333333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 137 coordinates: [ 0.166666667500000, 0.583333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 138 coordinates: [ 0.416666667500000, 0.583333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 139 coordinates: [ 0.666666667500000, 0.583333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 140 coordinates: [ 0.916666667500000, 0.583333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 141 coordinates: [ 0.166666667500000, 0.833333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 142 coordinates: [ 0.416666667500000, 0.833333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 143 coordinates: [ 0.666666667500000, 0.833333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 144 coordinates: [ 0.916666667500000, 0.833333332500000, 0.917272860000000 ] mass: 126.904470 reduced_to: 97born_effective_charge:- # 1 (Cd) - [ 3.039033350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039033350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.703932740000000 ]- # 2 (I) - [ -1.519516670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519516670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.851966370000000 ]- # 3 (I) - [ -1.519516670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519516670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.851966370000000 ]dielectric_constant: - 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