# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af7a1c51-09be-40b1-aff5-b21b6635689a/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 HfPbS3 / Pnma (62) / materials id 22147](https://mdr.nims.go.jp/datasets/4565790d-abdd-41ab-ba34-75e14e4ea337) ## 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, 1 ]primitive_cell: lattice: - [ 8.938559350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.719570850000000, 0.000000000000000 ] # b - 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symbol: Pb # 20 coordinates: [ 0.485555070000000, 0.250000000000000, 0.827528760000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.111874851510607, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.268848219412194, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073046779500181 ] # c*unit_cell: lattice: - [ 8.938559350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.719570850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.689857470000000 ] # c points: - symbol: S # 1 coordinates: [ 0.512169120000000, 0.750000000000000, 0.393612320000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.487830880000000, 0.250000000000000, 0.606387680000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.012169120000000, 0.750000000000000, 0.106387680000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.987830880000000, 0.250000000000000, 0.893612320000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: S # 72 coordinates: [ 0.885503025000000, 0.916666666666667, 0.717253680000000 ] mass: 32.065000 reduced_to: 67 - symbol: Hf # 73 coordinates: [ 0.332626470000000, 0.250000000000000, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 74 coordinates: [ 0.832626470000000, 0.250000000000000, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 75 coordinates: [ 0.332626470000000, 0.583333333333333, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 76 coordinates: [ 0.832626470000000, 0.583333333333333, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 77 coordinates: [ 0.332626470000000, 0.916666666666667, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 78 coordinates: [ 0.832626470000000, 0.916666666666667, 0.550553790000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 79 coordinates: [ 0.167373530000000, 0.083333333333333, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 80 coordinates: [ 0.667373530000000, 0.083333333333333, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 81 coordinates: [ 0.167373530000000, 0.416666666666667, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 82 coordinates: [ 0.667373530000000, 0.416666666666667, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 83 coordinates: [ 0.167373530000000, 0.750000000000000, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 84 coordinates: [ 0.667373530000000, 0.750000000000000, 0.449446210000000 ] mass: 178.490000 reduced_to: 79 - symbol: Hf # 85 coordinates: [ 0.082626470000000, 0.250000000000000, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 86 coordinates: [ 0.582626470000000, 0.250000000000000, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 87 coordinates: [ 0.082626470000000, 0.583333333333333, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 88 coordinates: [ 0.582626470000000, 0.583333333333333, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 89 coordinates: [ 0.082626470000000, 0.916666666666667, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 90 coordinates: [ 0.582626470000000, 0.916666666666667, 0.949446210000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 91 coordinates: [ 0.417373530000000, 0.083333333333333, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Hf # 92 coordinates: [ 0.917373530000000, 0.083333333333333, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Hf # 93 coordinates: [ 0.417373530000000, 0.416666666666667, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Hf # 94 coordinates: [ 0.917373530000000, 0.416666666666667, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Hf # 95 coordinates: [ 0.417373530000000, 0.750000000000000, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Hf # 96 coordinates: [ 0.917373530000000, 0.750000000000000, 0.050553790000000 ] mass: 178.490000 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.007222465000000, 0.250000000000000, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.507222465000000, 0.250000000000000, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.007222465000000, 0.583333333333333, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.507222465000000, 0.583333333333333, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.007222465000000, 0.916666666666667, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.507222465000000, 0.916666666666667, 0.327528760000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.492777535000000, 0.083333333333333, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 104 coordinates: [ 0.992777535000000, 0.083333333333333, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 105 coordinates: [ 0.492777535000000, 0.416666666666667, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 106 coordinates: [ 0.992777535000000, 0.416666666666667, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 107 coordinates: [ 0.492777535000000, 0.750000000000000, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 108 coordinates: [ 0.992777535000000, 0.750000000000000, 0.672471240000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 109 coordinates: [ 0.257222465000000, 0.250000000000000, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.757222465000000, 0.250000000000000, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.257222465000000, 0.583333333333333, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.757222465000000, 0.583333333333333, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.257222465000000, 0.916666666666667, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.757222465000000, 0.916666666666667, 0.172471240000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.242777535000000, 0.083333333333333, 0.827528760000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 116 coordinates: [ 0.742777535000000, 0.083333333333333, 0.827528760000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 117 coordinates: [ 0.242777535000000, 0.416666666666667, 0.827528760000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 118 coordinates: [ 0.742777535000000, 0.416666666666667, 0.827528760000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 119 coordinates: [ 0.242777535000000, 0.750000000000000, 0.827528760000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 120 coordinates: [ 0.742777535000000, 0.750000000000000, 0.827528760000000 ] mass: 207.200000 reduced_to: 115born_effective_charge:- # 1 (S) - [ -2.692632450000000, 0.000000000000000, -0.475968150000000 ] - [ 0.000000000000000, -3.750871290000000, 0.000000000000000 ] - [ -0.554676900000000, 0.000000000000000, -2.690237680000000 ]- # 2 (S) - [ -2.692632450000000, 0.000000000000000, -0.475968150000000 ] - [ 0.000000000000000, -3.750871290000000, 0.000000000000000 ] - [ -0.554676900000000, 0.000000000000000, -2.690237680000000 ]- # 3 (S) - 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