# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba6355b3-6767-447a-b16c-bc58ea5dbe65/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 PbF3 / P4_2/mcm (132) / materials id 20652](https://mdr.nims.go.jp/datasets/9563ab44-f592-47a1-a5d1-7b482a2540f2) ## 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/mcm" number: 132 Hall_symbol: "-P 4c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.327821270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.327821270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.906734520000001 ] # c points: - symbol: F # 1 coordinates: [ 0.204489330000000, 0.795510670000000, 0.342408360000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.795510670000000, 0.204489330000000, 0.342408360000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.795510670000000, 0.795510670000000, 0.157591640000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.204489330000000, 0.204489330000000, 0.157591640000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.281725500000000, 0.718274500000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.718274500000000, 0.718274500000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.281725500000000, 0.281725500000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.718274500000000, 0.281725500000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.204489330000000, 0.204489330000000, 0.842408360000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.204489330000000, 0.795510670000000, 0.657591640000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.795510670000000, 0.204489330000000, 0.657591640000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.795510670000000, 0.795510670000000, 0.842408360000000 ] mass: 18.998403 - symbol: Pb # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.187693983961290, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187693983961290, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112274593764360 ] # c*unit_cell: lattice: - [ 5.327821270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.327821270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.906734520000001 ] # c points: - symbol: F # 1 coordinates: [ 0.204489330000000, 0.795510670000000, 0.342408360000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.795510670000000, 0.204489330000000, 0.342408360000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.795510670000000, 0.795510670000000, 0.157591640000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.204489330000000, 0.204489330000000, 0.157591640000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.281725500000000, 0.718274500000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.718274500000000, 0.718274500000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.281725500000000, 0.281725500000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - 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[ 10.655642540000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.655642540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.813469040000001 ] # c points: - symbol: F # 1 coordinates: [ 0.102244665000000, 0.397755335000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.602244665000000, 0.397755335000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.102244665000000, 0.897755335000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.602244665000000, 0.897755335000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.102244665000000, 0.397755335000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.602244665000000, 0.397755335000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.102244665000000, 0.897755335000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.602244665000000, 0.897755335000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.397755335000000, 0.102244665000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.897755335000000, 0.102244665000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.397755335000000, 0.602244665000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.897755335000000, 0.602244665000000, 0.171204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.397755335000000, 0.102244665000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.897755335000000, 0.102244665000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 15 coordinates: [ 0.397755335000000, 0.602244665000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.897755335000000, 0.602244665000000, 0.671204180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.397755335000000, 0.397755335000000, 0.078795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.897755335000000, 0.397755335000000, 0.078795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.397755335000000, 0.897755335000000, 0.078795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.897755335000000, 0.897755335000000, 0.078795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.397755335000000, 0.397755335000000, 0.578795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 22 coordinates: [ 0.897755335000000, 0.397755335000000, 0.578795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 23 coordinates: [ 0.397755335000000, 0.897755335000000, 0.578795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.897755335000000, 0.897755335000000, 0.578795820000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 25 coordinates: [ 0.102244665000000, 0.102244665000000, 0.078795820000000 ] mass: 18.998403 reduced_to: 25 - 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symbol: F # 71 coordinates: [ 0.102244665000000, 0.602244665000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.602244665000000, 0.602244665000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.102244665000000, 0.397755335000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.602244665000000, 0.397755335000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.102244665000000, 0.897755335000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.602244665000000, 0.897755335000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.102244665000000, 0.397755335000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.602244665000000, 0.397755335000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.102244665000000, 0.897755335000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.602244665000000, 0.897755335000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.397755335000000, 0.102244665000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.897755335000000, 0.102244665000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.397755335000000, 0.602244665000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.897755335000000, 0.602244665000000, 0.328795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.397755335000000, 0.102244665000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.897755335000000, 0.102244665000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.397755335000000, 0.602244665000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.897755335000000, 0.602244665000000, 0.828795820000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.397755335000000, 0.397755335000000, 0.421204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.897755335000000, 0.397755335000000, 0.421204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.397755335000000, 0.897755335000000, 0.421204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.897755335000000, 0.897755335000000, 0.421204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.397755335000000, 0.397755335000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.897755335000000, 0.397755335000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.397755335000000, 0.897755335000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.897755335000000, 0.897755335000000, 0.921204180000000 ] mass: 18.998403 reduced_to: 89 - symbol: Pb # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 121born_effective_charge:- # 1 (F) - [ -1.280280590000000, 0.685046180000000, 0.562951500000000 ] - [ 0.685046190000000, -1.280280590000000, -0.562951500000000 ] - [ 0.481266760000000, -0.481266760000000, -1.150605210000000 ]- # 2 (F) - [ -1.280280590000000, 0.685046180000000, -0.562951500000000 ] - 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[ -0.592249120000000, -1.269139090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225260150000000 ]- # 8 (F) - [ -1.269139090000000, 0.592249120000000, 0.000000000000000 ] - [ 0.592249120000000, -1.269139090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225260150000000 ]- # 9 (F) - [ -1.280280590000000, -0.685046190000000, 0.562951500000000 ] - [ -0.685046180000000, -1.280280590000000, 0.562951500000000 ] - [ 0.481266760000000, 0.481266760000000, -1.150605210000000 ]- # 10 (F) - [ -1.280280590000000, 0.685046180000000, -0.562951500000000 ] - [ 0.685046190000000, -1.280280590000000, 0.562951500000000 ] - [ -0.481266760000000, 0.481266760000000, -1.150605210000000 ]- # 11 (F) - [ -1.280280590000000, 0.685046180000000, 0.562951500000000 ] - [ 0.685046190000000, -1.280280590000000, -0.562951500000000 ] - [ 0.481266760000000, -0.481266760000000, -1.150605210000000 ]- # 12 (F) - [ -1.280280590000000, -0.685046190000000, -0.562951500000000 ] - 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