# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77c611f4-c790-4a23-ac7f-42ead2b07a16/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 PbF2 / Pnma (62) / materials id 2511](https://mdr.nims.go.jp/datasets/f6d10ff7-f52b-4de5-b41f-12470ccba3a0) ## 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: - [ 6.391898710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.857615549999999, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.243895710000000, 0.750000000000000, 0.394665030000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.256104290000000, 0.250000000000000, 0.894665030000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.743895710000000, 0.750000000000000, 0.105334970000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.156448036079721, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.259227490930246, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130830684165705 ] # c*unit_cell: lattice: - [ 6.391898710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.857615550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.643466870000000 ] # c points: - symbol: F # 1 coordinates: [ 0.975738920000000, 0.250000000000000, 0.346766320000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.024261080000000, 0.750000000000000, 0.653233680000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: Pb # 12 coordinates: [ 0.743895710000000, 0.750000000000000, 0.105334970000000 ] mass: 207.200000 reduced_to: 12supercell: lattice: - [ 12.783797420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.572846649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.286933740000000 ] # c points: - symbol: F # 1 coordinates: [ 0.487869460000000, 0.083333333333333, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.987869460000000, 0.083333333333333, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.487869460000000, 0.416666666666667, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.987869460000000, 0.416666666666667, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.487869460000000, 0.750000000000000, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.987869460000000, 0.750000000000000, 0.173383160000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 88 coordinates: [ 0.679591125000000, 0.416666666666667, 0.283514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.179591125000000, 0.750000000000000, 0.283514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.679591125000000, 0.750000000000000, 0.283514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.179591125000000, 0.083333333333333, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 92 coordinates: [ 0.679591125000000, 0.083333333333333, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 93 coordinates: [ 0.179591125000000, 0.416666666666667, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 94 coordinates: [ 0.679591125000000, 0.416666666666667, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 95 coordinates: [ 0.179591125000000, 0.750000000000000, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 96 coordinates: [ 0.679591125000000, 0.750000000000000, 0.783514505000000 ] mass: 18.998403 reduced_to: 85 - symbol: Pb # 97 coordinates: [ 0.378052145000000, 0.083333333333333, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.878052145000000, 0.083333333333333, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.378052145000000, 0.416666666666667, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.878052145000000, 0.416666666666667, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.378052145000000, 0.750000000000000, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.878052145000000, 0.750000000000000, 0.302667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.378052145000000, 0.083333333333333, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.878052145000000, 0.083333333333333, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.378052145000000, 0.416666666666667, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.878052145000000, 0.416666666666667, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.378052145000000, 0.750000000000000, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.878052145000000, 0.750000000000000, 0.802667485000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.121947855000000, 0.250000000000000, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.621947855000000, 0.250000000000000, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.121947855000000, 0.583333333333333, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.621947855000000, 0.583333333333333, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.121947855000000, 0.916666666666667, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.621947855000000, 0.916666666666667, 0.197332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.121947855000000, 0.250000000000000, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.621947855000000, 0.250000000000000, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.121947855000000, 0.583333333333333, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.621947855000000, 0.583333333333333, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.121947855000000, 0.916666666666667, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.621947855000000, 0.916666666666667, 0.697332515000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.128052145000000, 0.083333333333333, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.628052145000000, 0.083333333333333, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.128052145000000, 0.416666666666667, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.628052145000000, 0.416666666666667, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.128052145000000, 0.750000000000000, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.628052145000000, 0.750000000000000, 0.447332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.128052145000000, 0.083333333333333, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.628052145000000, 0.083333333333333, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 129 coordinates: [ 0.128052145000000, 0.416666666666667, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 130 coordinates: [ 0.628052145000000, 0.416666666666667, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 131 coordinates: [ 0.128052145000000, 0.750000000000000, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 132 coordinates: [ 0.628052145000000, 0.750000000000000, 0.947332515000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 133 coordinates: [ 0.371947855000000, 0.250000000000000, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 134 coordinates: [ 0.871947855000000, 0.250000000000000, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 135 coordinates: [ 0.371947855000000, 0.583333333333333, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 136 coordinates: [ 0.871947855000000, 0.583333333333333, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 137 coordinates: [ 0.371947855000000, 0.916666666666667, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 138 coordinates: [ 0.871947855000000, 0.916666666666667, 0.052667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 139 coordinates: [ 0.371947855000000, 0.250000000000000, 0.552667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 140 coordinates: [ 0.871947855000000, 0.250000000000000, 0.552667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 141 coordinates: [ 0.371947855000000, 0.583333333333333, 0.552667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 142 coordinates: [ 0.871947855000000, 0.583333333333333, 0.552667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 143 coordinates: [ 0.371947855000000, 0.916666666666667, 0.552667485000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 144 coordinates: [ 0.871947855000000, 0.916666666666667, 0.552667485000000 ] mass: 207.200000 reduced_to: 133born_effective_charge:- # 1 (F) - [ -1.717548760000000, 0.000000000000000, 0.208496580000000 ] - [ 0.000000000000000, -1.680841630000000, 0.000000000000000 ] - [ 0.122138180000000, 0.000000000000000, -1.478293930000000 ]- # 2 (F) - [ -1.717548760000000, 0.000000000000000, 0.208496580000000 ] - 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