# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72b2384b-6097-422f-afa0-03a1d45187c7/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 CdBr2 / P6_3mc (186) / materials id 27934](https://mdr.nims.go.jp/datasets/e294d26f-3e26-4bb2-8a5e-1ad4b251b70e) ## 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, 1 ]primitive_cell: lattice: - [ 3.966187950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.983093970000000, 3.434819510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.713604690000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002377740000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502377740000000 ] mass: 79.904000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125003040000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625003040000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.252131268766524, 0.145568055987706, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.291136112709456, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078655898494827 ] # c*unit_cell: lattice: - [ 3.966187950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.983093970000000, 3.434819510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.713604690000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002377740000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502377740000000 ] mass: 79.904000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125003040000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625003040000000 ] mass: 112.411000 reduced_to: 6supercell: lattice: - [ 15.864751800000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.932375880000000, 13.739278040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.713604690000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.247619230000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.747619230000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.002377740000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.502377740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Cd # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.125003040000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.625003040000000 ] mass: 112.411000 reduced_to: 81born_effective_charge:- # 1 (Br) - [ -1.366587850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.366587850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769518780000000 ]- # 2 (Br) - [ -1.366587850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.366587850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.769518780000000 ]- # 3 (Br) - [ -1.375625190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.375625190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.763502490000000 ]- # 4 (Br) - [ -1.375625190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.375625190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.763502490000000 ]- # 5 (Cd) - [ 2.742213040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.742213040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.533021270000000 ]- # 6 (Cd) - [ 2.742213040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.742213040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.533021270000000 ]dielectric_constant: - [ 4.460296000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.460296000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.643367370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0331433100000000, -0.0002741000000000, 0.0005269500000000 ] - [ 0.0058184200000000, -0.0006730800000000, 0.0002820200000000 ] - [ 0.0010738300000000, -0.0000008300000000, 0.0001605400000000 ] - [ 0.0057198100000000, 0.0006604900000000, 0.0000468300000000 ] - [ 0.0006800100000000, -0.0035925500000000, 0.0000755400000000 ] - [ 0.0006808000000000, 0.0036163300000000, 0.0002508200000000 ] - [ 0.0002785600000000, 0.0002193900000000, 0.0001131100000000 ] - [ 0.0002789800000000, -0.0002177500000000, 0.0002079700000000 ] - [ 0.0001803200000000, -0.0005156300000000, 0.0002452300000000 ] - [ -0.0000996600000000, -0.0000001100000000, 0.0001607500000000 ] - [ 0.0001808700000000, 0.0005157300000000, 0.0000771000000000 ] - 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[ 0.0001392700000000, 0.0003106700000000, -0.0001671400000000 ] - [ -0.0004636500000000, -0.0000007600000000, -0.0001718400000000 ] - [ 0.0016942000000000, -0.0028259300000000, -0.0043234500000000 ] - [ 0.0005031200000000, -0.0001011000000000, -0.0003257200000000 ] - [ 0.0005041100000000, 0.0001001600000000, -0.0000185900000000 ] - [ 0.0017039700000000, 0.0028015000000000, 0.0039518600000000 ] - [ 0.0001548500000000, 0.0002169600000000, 0.0003140100000000 ] - [ 0.0001608800000000, 0.0000423000000000, -0.0001134400000000 ] - [ 0.0001609900000000, -0.0000423400000000, -0.0002281000000000 ] - [ 0.0001513400000000, -0.0002137600000000, -0.0006471100000000 ] - [ -0.0000855700000000, -0.0000001900000000, -0.0001711500000000 ] - [ 0.0000157300000000, 0.0000924000000000, -0.0001046700000000 ] - [ 0.0000691500000000, 0.0000000900000000, -0.0001712500000000 ] - [ 0.0000157000000000, -0.0000923500000000, -0.0002370800000000 ] - [ 0.0000280400000000, -0.0000575000000000, -0.0001750300000000 ] - [ 0.0000280700000000, 0.0000568400000000, -0.0001668500000000 ] - 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