# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bd07a62-8205-4d71-97e3-01a7e2478c74/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 / P4_2/mnm (136) / materials id 862868](https://mdr.nims.go.jp/datasets/f3a3f58c-0364-415d-b5e5-3a8d0233d8da) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.031283940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.031283940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.510856810000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Br # 3 coordinates: [ 0.300706040000000, 0.300706040000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.699293960000000, 0.699293960000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.800706040000000, 0.199293960000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.199293960000000, 0.800706040000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.142221535715709, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142221535715709, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.221687373845059 ] # c*unit_cell: lattice: - [ 7.031283940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.031283940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.510856810000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.300706040000000, 0.300706040000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.699293960000000, 0.699293960000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.800706040000000, 0.199293960000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.199293960000000, 0.800706040000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 14.062567880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.062567880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.043427240000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Br # 33 coordinates: [ 0.150353020000000, 0.150353020000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.650353020000000, 0.150353020000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.150353020000000, 0.650353020000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.650353020000000, 0.650353020000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.150353020000000, 0.150353020000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.650353020000000, 0.150353020000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.150353020000000, 0.650353020000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.650353020000000, 0.650353020000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.150353020000000, 0.150353020000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.650353020000000, 0.150353020000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.150353020000000, 0.650353020000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.650353020000000, 0.650353020000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.150353020000000, 0.150353020000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.650353020000000, 0.150353020000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.150353020000000, 0.650353020000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.650353020000000, 0.650353020000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.349646980000000, 0.349646980000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.849646980000000, 0.349646980000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.349646980000000, 0.849646980000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.849646980000000, 0.849646980000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.349646980000000, 0.349646980000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.849646980000000, 0.349646980000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.349646980000000, 0.849646980000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.849646980000000, 0.849646980000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.349646980000000, 0.349646980000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.849646980000000, 0.349646980000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.349646980000000, 0.849646980000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.849646980000000, 0.849646980000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.349646980000000, 0.349646980000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 62 coordinates: [ 0.849646980000000, 0.349646980000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 63 coordinates: [ 0.349646980000000, 0.849646980000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 64 coordinates: [ 0.849646980000000, 0.849646980000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 65 coordinates: [ 0.400353020000000, 0.099646980000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.900353020000000, 0.099646980000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.400353020000000, 0.599646980000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.900353020000000, 0.599646980000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.400353020000000, 0.099646980000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.900353020000000, 0.099646980000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.400353020000000, 0.599646980000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.900353020000000, 0.599646980000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.400353020000000, 0.099646980000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.900353020000000, 0.099646980000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.400353020000000, 0.599646980000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.900353020000000, 0.599646980000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.400353020000000, 0.099646980000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.900353020000000, 0.099646980000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.400353020000000, 0.599646980000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.900353020000000, 0.599646980000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.099646980000000, 0.400353020000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.599646980000000, 0.400353020000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.099646980000000, 0.900353020000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.599646980000000, 0.900353020000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.099646980000000, 0.400353020000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.599646980000000, 0.400353020000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.099646980000000, 0.900353020000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.599646980000000, 0.900353020000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.099646980000000, 0.400353020000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.599646980000000, 0.400353020000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.099646980000000, 0.900353020000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.599646980000000, 0.900353020000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.099646980000000, 0.400353020000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.599646980000000, 0.400353020000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.099646980000000, 0.900353020000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.599646980000000, 0.900353020000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81born_effective_charge:- # 1 (Pb) - [ 3.558887460000000, 0.687200280000000, 0.000000000000000 ] - [ 0.687200270000000, 3.558887460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.987151050000000 ]- # 2 (Pb) - [ 3.558887460000001, -0.687200270000000, 0.000000000000000 ] - [ -0.687200280000000, 3.558887460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.987151050000000 ]- # 3 (Br) - [ -1.779443730000000, -1.416964590000000, 0.000000000000000 ] - [ -1.416964590000000, -1.779443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.993575530000000 ]- # 4 (Br) - [ -1.779443730000000, -1.416964590000000, 0.000000000000000 ] - [ -1.416964590000000, -1.779443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.993575530000000 ]- # 5 (Br) - [ -1.779443730000000, 1.416964590000000, 0.000000000000000 ] - [ 1.416964590000000, -1.779443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.993575530000000 ]- # 6 (Br) - [ -1.779443730000000, 1.416964590000000, 0.000000000000000 ] - [ 1.416964590000000, -1.779443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.993575530000000 ]dielectric_constant: - 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