# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a435b18-60e6-4dec-bc0f-530181ae0982/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 BaLiF3 / Pm-3m (221) / materials id 10250](https://mdr.nims.go.jp/datasets/3c8bb0b4-de5a-4489-9259-45890ac6cdb5) ## 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: - [ 3.970496460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.970496460000000, 0.000000000000000 ] # b - 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symbol: F # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.045981350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045981350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.045981350000000 ]- # 2 (F) - [ -1.033009270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.376897000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376897000000000 ]- # 3 (F) - [ -1.376897000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.376897000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.033009270000000 ]- # 4 (F) - [ -1.376897000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.033009270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376897000000000 ]- # 5 (Ba) - [ 2.740821930000000, 0.000000000000000, 0.000000000000000 ] - 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