# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4af73901-fe9e-4e28-9edd-32a81644d8f0/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 PbClF / P4/nmm (129) / materials id 22964](https://mdr.nims.go.jp/datasets/6b169567-01b6-4da7-a055-d0d7c5df08f2) ## 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: - [ 4.065883980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.065883980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.183113140000000 ] # 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: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646766240000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353233760000000 ] mass: 35.453000 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792247860000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207752140000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.245948975651784, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.245948975651784, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139215404311452 ] # c*unit_cell: lattice: - [ 4.065883980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.065883980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.183113140000000 ] # 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: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646766240000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353233760000000 ] mass: 35.453000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.792247860000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.207752140000000 ] mass: 207.200000 reduced_to: 6supercell: lattice: - [ 12.197651940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.197651940000000, 0.000000000000000 ] # b - 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symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.676616880000000 ] mass: 35.453000 reduced_to: 55 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.396123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.896123930000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.103876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.603876070000000 ] mass: 207.200000 reduced_to: 91 - symbol: Pb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.603876070000000 ] mass: 207.200000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.754855690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.754855690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.054962930000000 ]- # 2 (F) - [ -1.754855690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.754855690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.054962930000000 ]- # 3 (Cl) - [ -1.988744130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.988744130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.366028660000000 ]- # 4 (Cl) - [ -1.988744130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.988744130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.366028660000000 ]- # 5 (Pb) - [ 3.743599820000000, 0.000000000000000, 0.000000000000000 ] - 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