# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18f9d6a9-e57c-4f39-90ac-7a9869b6f23c/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 CsPbF3 / Pm-3m (221) / materials id 5811](https://mdr.nims.go.jp/datasets/40f18525-467f-441e-a00a-c979bdcee0a7) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.811020400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.811020400000000, 0.000000000000000 ] # b - 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symbol: F # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: Cs # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.660302000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.306335350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.660302000000000 ]- # 2 (F) - [ -0.660302000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.660302000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.306335350000000 ]- # 3 (F) - [ -3.306335350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.660302000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.660302000000000 ]- # 4 (Cs) - [ 1.355513350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.355513350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.355513350000000 ]- # 5 (Pb) - [ 3.271425990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.271425990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.271425990000000 ]dielectric_constant: - [ 3.257573910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.257573910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.257573910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043082100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007113700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007053900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003610400000000, -0.0000357900000000, 0.0000000000000000 ] - [ 0.0000726300000000, 0.0002476000000000, 0.0000000000000000 ] - [ 0.0000733300000000, -0.0002432500000000, 0.0000000000000000 ] - [ 0.0003610400000000, 0.0000357900000000, 0.0000000000000000 ] - [ 0.0000726300000000, -0.0002476000000000, 0.0000000000000000 ] - [ 0.0000733300000000, 0.0002432500000000, 0.0000000000000000 ] - 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