# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7328c8e1-fea2-4d60-a33c-02732e1bb97d/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 PbBr2 / Pnma (62) / materials id 28077](https://mdr.nims.go.jp/datasets/8678c279-a571-4148-ac08-f06429b623d0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.922542480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.673868839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.555274710000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.515067400000000, 0.250000000000000, 0.339197750000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.484932600000000, 0.750000000000000, 0.660802250000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.015067400000000, 0.250000000000000, 0.160802250000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.984932600000000, 0.750000000000000, 0.839197750000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.358801040000000, 0.750000000000000, 0.082140100000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.641198960000000, 0.250000000000000, 0.917859900000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.858801040000000, 0.750000000000000, 0.417859900000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.141198960000000, 0.250000000000000, 0.582140100000000 ] mass: 79.904000 - symbol: Pb # 9 coordinates: [ 0.734199250000000, 0.250000000000000, 0.589836060000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.265800750000000, 0.750000000000000, 0.410163940000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.234199250000000, 0.250000000000000, 0.910163940000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.765800750000000, 0.750000000000000, 0.089836060000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.126222106416525, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.213955511853859, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104654238663956 ] # c*unit_cell: lattice: - [ 7.922542480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.673868840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.555274710000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.515067400000000, 0.250000000000000, 0.339197750000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.484932600000000, 0.750000000000000, 0.660802250000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.015067400000000, 0.250000000000000, 0.160802250000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.984932600000000, 0.750000000000000, 0.839197750000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.358801040000000, 0.750000000000000, 0.082140100000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.641198960000000, 0.250000000000000, 0.917859900000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.858801040000000, 0.750000000000000, 0.417859900000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.141198960000000, 0.250000000000000, 0.582140100000000 ] mass: 79.904000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.734199250000000, 0.250000000000000, 0.589836060000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.265800750000000, 0.750000000000000, 0.410163940000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.234199250000000, 0.250000000000000, 0.910163940000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.765800750000000, 0.750000000000000, 0.089836060000000 ] mass: 207.200000 reduced_to: 12supercell: lattice: - [ 15.845084959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.021606519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.110549420000002 ] # c points: - symbol: Br # 1 coordinates: [ 0.257533700000000, 0.083333333333333, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.757533700000000, 0.083333333333333, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.257533700000000, 0.416666666666667, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.757533700000000, 0.416666666666667, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.257533700000000, 0.750000000000000, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.757533700000000, 0.750000000000000, 0.169598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.257533700000000, 0.083333333333333, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.757533700000000, 0.083333333333333, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.257533700000000, 0.416666666666667, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.757533700000000, 0.416666666666667, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.257533700000000, 0.750000000000000, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.757533700000000, 0.750000000000000, 0.669598875000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.242466300000000, 0.250000000000000, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.742466300000000, 0.250000000000000, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.242466300000000, 0.583333333333333, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.742466300000000, 0.583333333333333, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.242466300000000, 0.916666666666667, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 18 coordinates: [ 0.742466300000000, 0.916666666666667, 0.330401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 19 coordinates: [ 0.242466300000000, 0.250000000000000, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.742466300000000, 0.250000000000000, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 21 coordinates: [ 0.242466300000000, 0.583333333333333, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 22 coordinates: [ 0.742466300000000, 0.583333333333333, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 23 coordinates: [ 0.242466300000000, 0.916666666666667, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 24 coordinates: [ 0.742466300000000, 0.916666666666667, 0.830401125000000 ] mass: 79.904000 reduced_to: 13 - 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symbol: Br # 79 coordinates: [ 0.429400520000000, 0.250000000000000, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.929400520000000, 0.250000000000000, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.429400520000000, 0.583333333333333, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.929400520000000, 0.583333333333333, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.429400520000000, 0.916666666666667, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.929400520000000, 0.916666666666667, 0.708929950000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.070599480000000, 0.083333333333333, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.570599480000000, 0.083333333333333, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.070599480000000, 0.416666666666667, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.570599480000000, 0.416666666666667, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.070599480000000, 0.750000000000000, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.570599480000000, 0.750000000000000, 0.291070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.070599480000000, 0.083333333333333, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.570599480000000, 0.083333333333333, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.070599480000000, 0.416666666666667, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.570599480000000, 0.416666666666667, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.070599480000000, 0.750000000000000, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.570599480000000, 0.750000000000000, 0.791070050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Pb # 97 coordinates: [ 0.367099625000000, 0.083333333333333, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.867099625000000, 0.083333333333333, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.367099625000000, 0.416666666666667, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.867099625000000, 0.416666666666667, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.367099625000000, 0.750000000000000, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.867099625000000, 0.750000000000000, 0.294918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.367099625000000, 0.083333333333333, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.867099625000000, 0.083333333333333, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.367099625000000, 0.416666666666667, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.867099625000000, 0.416666666666667, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.367099625000000, 0.750000000000000, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.867099625000000, 0.750000000000000, 0.794918030000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.132900375000000, 0.250000000000000, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.632900375000000, 0.250000000000000, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.132900375000000, 0.583333333333333, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.632900375000000, 0.583333333333333, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.132900375000000, 0.916666666666667, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.632900375000000, 0.916666666666667, 0.205081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.132900375000000, 0.250000000000000, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.632900375000000, 0.250000000000000, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.132900375000000, 0.583333333333333, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.632900375000000, 0.583333333333333, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.132900375000000, 0.916666666666667, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.632900375000000, 0.916666666666667, 0.705081970000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.117099625000000, 0.083333333333333, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.617099625000000, 0.083333333333333, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.117099625000000, 0.416666666666667, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.617099625000000, 0.416666666666667, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.117099625000000, 0.750000000000000, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.617099625000000, 0.750000000000000, 0.455081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.117099625000000, 0.083333333333333, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.617099625000000, 0.083333333333333, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 129 coordinates: [ 0.117099625000000, 0.416666666666667, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 130 coordinates: [ 0.617099625000000, 0.416666666666667, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 131 coordinates: [ 0.117099625000000, 0.750000000000000, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 132 coordinates: [ 0.617099625000000, 0.750000000000000, 0.955081970000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 133 coordinates: [ 0.382900375000000, 0.250000000000000, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 134 coordinates: [ 0.882900375000000, 0.250000000000000, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 135 coordinates: [ 0.382900375000000, 0.583333333333333, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 136 coordinates: [ 0.882900375000000, 0.583333333333333, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 137 coordinates: [ 0.382900375000000, 0.916666666666667, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 138 coordinates: [ 0.882900375000000, 0.916666666666667, 0.044918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 139 coordinates: [ 0.382900375000000, 0.250000000000000, 0.544918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 140 coordinates: [ 0.882900375000000, 0.250000000000000, 0.544918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 141 coordinates: [ 0.382900375000000, 0.583333333333333, 0.544918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 142 coordinates: [ 0.882900375000000, 0.583333333333333, 0.544918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 143 coordinates: [ 0.382900375000000, 0.916666666666667, 0.544918030000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 144 coordinates: [ 0.882900375000000, 0.916666666666667, 0.544918030000000 ] mass: 207.200000 reduced_to: 133born_effective_charge:- # 1 (Br) - [ -1.956152470000000, 0.000000000000000, -0.302064830000000 ] - [ 0.000000000000000, -1.962795430000000, 0.000000000000000 ] - [ -0.089741740000000, 0.000000000000000, -1.543054890000000 ]- # 2 (Br) - [ -1.956152470000000, 0.000000000000000, -0.302064830000000 ] - 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