# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd3cae66-0f26-41dd-94c9-fa3efb37d0de/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 CdCl2 / R-3m (166) / materials id 22881](https://mdr.nims.go.jp/datasets/e024001f-36b0-4bdc-85cf-60d4fb4f3ac1) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.910133876666668, 1.102816306666665, 5.980249413333327 ] # a - [ -1.910133873333332, 1.102816306666665, 5.980249413333327 ] # b - [ -0.000000003333332, -2.205632613333334, 5.980249413333327 ] # c points: - symbol: Cl # 1 coordinates: [ 0.746412400000000, 0.746412390000000, 0.746412400000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.253587600000000, 0.253587600000001, 0.253587600000000 ] mass: 35.453000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.261761757405616, 0.151128220740730, 0.055739035330223 ] # a* - [ -0.261761757405616, 0.151128221531922, 0.055739035330223 ] # b* - [ -0.000000000000000, -0.302256442272653, 0.055739035330223 ] # c*unit_cell: lattice: - [ 3.820267750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.910133870000000, 3.308448920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.940748240000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253587600000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.413079060000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.586920940000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746412400000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920254270000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 7supercell: lattice: - [ 15.281071000000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.640535480000000, 13.233795680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.940748240000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.079745730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253587600000000 ] mass: 35.453000 reduced_to: 17 - 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symbol: Cl # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.920254270000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 129 coordinates: [ 0.083333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 130 coordinates: [ 0.333333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 131 coordinates: [ 0.583333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 132 coordinates: [ 0.833333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 133 coordinates: [ 0.083333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 134 coordinates: [ 0.333333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 135 coordinates: [ 0.583333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 136 coordinates: [ 0.833333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 137 coordinates: [ 0.083333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 138 coordinates: [ 0.333333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 139 coordinates: [ 0.583333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 140 coordinates: [ 0.833333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 141 coordinates: [ 0.083333332500000, 0.916666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 142 coordinates: [ 0.333333332500000, 0.916666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 143 coordinates: [ 0.583333332500000, 0.916666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 144 coordinates: [ 0.833333332500000, 0.916666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (Cl) - [ -1.314905450000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.314905450000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.742800250000000 ]- # 2 (Cl) - [ -1.314905450000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.314905450000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.742800250000000 ]- # 3 (Cd) - [ 2.629810890000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.629810890000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.485600500000000 ]dielectric_constant: - [ 3.677357590000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.677357590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.975054360000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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