# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/039e12ca-015f-4ee5-b403-4df59aaa1a22/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 PbBrF / P4/nmm (129) / materials id 23008](https://mdr.nims.go.jp/datasets/1818bff0-e664-463e-a878-f2b9790338b0) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.146104079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.146104079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.536463520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646812540000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353187460000000 ] mass: 79.904000 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805473250000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194526750000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.241190279043839, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.241190279043839, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132688229346063 ] # c*unit_cell: lattice: - [ 4.146104080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.146104080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.536463520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646812540000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353187460000000 ] mass: 79.904000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805473250000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194526750000000 ] mass: 207.200000 reduced_to: 6supercell: lattice: - [ 12.438312239999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.438312239999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.072927040000000 ] # c points: - symbol: F # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Br # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.176593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.676593730000000 ] mass: 79.904000 reduced_to: 55 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.402736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.902736625000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.097263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.597263375000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.597263375000000 ] mass: 207.200000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.878143640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.878143640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.223911280000000 ]- # 2 (F) - [ -1.878143640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.878143640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.223911280000000 ]- # 3 (Br) - [ -2.104442530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.104442530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223363620000000 ]- # 4 (Br) - [ -2.104442530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.104442530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223363620000000 ]- # 5 (Pb) - [ 3.982586160000000, 0.000000000000000, 0.000000000000000 ] - 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