# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd665850-d459-46e4-8b6f-23975eda8682/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 Cd(HO)2 / C2 (5) / materials id 625565](https://mdr.nims.go.jp/datasets/79627ce1-0a7b-49f6-a183-c0aee6d4128d) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.040178095000000, -1.756982875000000, 0.139520985000000 ] # a - [ 3.040178095000000, 1.756982875000000, 0.139520985000000 ] # b - [ -0.209768670000000, 0.000000000000000, 4.554981150000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.936777280000000, 0.063222720000000, 0.000000000000000 ] mass: 112.411000 - symbol: H # 2 coordinates: [ 0.603465390000000, 0.729935770000000, 0.456842670000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.270064230000000, 0.396534610000000, 0.543157330000000 ] mass: 1.007940 - symbol: O # 4 coordinates: [ 0.603477420000000, 0.729924320000000, 0.241672780000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.270075680000000, 0.396522580000000, 0.758327220000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.164117193731702, -0.284578755498684, 0.007558021497681 ] # a* - [ 0.164117193731702, 0.284578755498684, 0.007558021497681 ] # b* - [ -0.010053957094809, 0.000000000000000, 0.219076865947510 ] # c*unit_cell: lattice: - [ 6.080356190000000, 0.000000000000000, 0.279041970000000 ] # a - [ 0.000000000000000, 3.513965750000000, 0.000000000000000 ] # b - [ -0.209768670000000, 0.000000000000000, 4.554981150000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.563222720000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.063222720000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.166700580000000, 0.563235190000000, 0.456842670000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.333299420000000, 0.063235190000000, 0.543157330000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.666700580000000, 0.063235190000000, 0.456842670000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 6 coordinates: [ 0.833299420000000, 0.563235190000000, 0.543157330000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.166700870000000, 0.563223450000000, 0.241672780000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333299130000000, 0.063223450000000, 0.758327220000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666700870000000, 0.063223450000000, 0.241672780000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.833299130000000, 0.563223450000000, 0.758327220000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 12.160712380000000, 0.000000000000000, 0.558083940000000 ] # a - [ 0.000000000000000, 10.541897250000000, 0.000000000000000 ] # b - [ -0.419537340000000, 0.000000000000000, 9.109962299999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.250000000000000, 0.187740906666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.750000000000000, 0.187740906666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.250000000000000, 0.521074240000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.750000000000000, 0.521074240000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.250000000000000, 0.854407573333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.750000000000000, 0.854407573333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.250000000000000, 0.187740906666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.187740906666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.521074240000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.521074240000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.854407573333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.854407573333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.021074240000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.021074240000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.354407573333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.354407573333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.687740906666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.687740906666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.021074240000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.021074240000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.354407573333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.354407573333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.687740906666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.687740906666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.083350290000000, 0.187745063333333, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.583350290000000, 0.187745063333333, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.083350290000000, 0.521078396666667, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.583350290000000, 0.521078396666667, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.083350290000000, 0.854411730000000, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.583350290000000, 0.854411730000000, 0.228421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.083350290000000, 0.187745063333333, 0.728421335000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.583350290000000, 0.187745063333333, 0.728421335000000 ] mass: 1.007940 reduced_to: 25 - 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symbol: O # 87 coordinates: [ 0.166649565000000, 0.354407816666667, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.666649565000000, 0.354407816666667, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.166649565000000, 0.687741150000000, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.666649565000000, 0.687741150000000, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.166649565000000, 0.021074483333333, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.666649565000000, 0.021074483333333, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.166649565000000, 0.354407816666667, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.666649565000000, 0.354407816666667, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.166649565000000, 0.687741150000000, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.666649565000000, 0.687741150000000, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.333350435000000, 0.021074483333333, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.833350435000000, 0.021074483333333, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.333350435000000, 0.354407816666667, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.833350435000000, 0.354407816666667, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.333350435000000, 0.687741150000000, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.833350435000000, 0.687741150000000, 0.120836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.333350435000000, 0.021074483333333, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.833350435000000, 0.021074483333333, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.333350435000000, 0.354407816666667, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.833350435000000, 0.354407816666667, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.333350435000000, 0.687741150000000, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.833350435000000, 0.687741150000000, 0.620836390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.416649565000000, 0.187741150000000, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.916649565000000, 0.187741150000000, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.416649565000000, 0.521074483333333, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.916649565000000, 0.521074483333333, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.416649565000000, 0.854407816666667, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.916649565000000, 0.854407816666667, 0.379163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.416649565000000, 0.187741150000000, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.916649565000000, 0.187741150000000, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.416649565000000, 0.521074483333333, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.916649565000000, 0.521074483333333, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.416649565000000, 0.854407816666667, 0.879163610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.916649565000000, 0.854407816666667, 0.879163610000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Cd) - [ 2.508037410000000, -0.000000000000000, 0.024799490000000 ] - [ -0.000000000000000, 2.509165030000000, 0.000000000000000 ] - [ 0.024484630000000, 0.000000000000000, 1.969465380000000 ]- # 2 (H) - [ 0.377880110000000, -0.000009210000000, -0.002227630000000 ] - [ -0.000015060000000, 0.377550210000000, 0.000053480000000 ] - [ -0.001555860000000, -0.000021680000000, 0.409399760000000 ]- # 3 (H) - [ 0.377880110000000, 0.000009210000000, -0.002227630000000 ] - [ 0.000015060000000, 0.377550210000000, -0.000053480000000 ] - [ -0.001555860000000, 0.000021680000000, 0.409399760000000 ]- # 4 (O) - [ -1.631898810000000, -0.000011280000000, -0.010172120000000 ] - [ -0.000190670000000, -1.632132730000000, -0.000087020000000 ] - [ -0.010686460000000, 0.000060860000000, -1.394132450000000 ]- # 5 (O) - [ -1.631898810000000, 0.000011280000000, -0.010172120000000 ] - [ 0.000190670000000, -1.632132730000000, 0.000087020000000 ] - [ -0.010686460000000, -0.000060860000000, -1.394132450000000 ]dielectric_constant: - [ 3.966462990000000, 0.000000000000000, 0.040962820000000 ] - [ 0.000000000000000, 3.963380450000000, 0.000000000000000 ] - 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