# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eff4a0f7-337a-4305-a3db-8a72b87d4fec/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 BiCl3 / Pnma (62) / materials id 22908](https://mdr.nims.go.jp/datasets/6b86b246-7b95-4076-bf0d-fd31de50ae07) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.519101130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.644707500000001, 0.000000000000000 ] # b - 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symbol: Bi # 107 coordinates: [ 0.210100785000000, 0.625000000000000, 0.245543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.710100785000000, 0.625000000000000, 0.245543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.210100785000000, 0.125000000000000, 0.745543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.710100785000000, 0.125000000000000, 0.745543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.210100785000000, 0.625000000000000, 0.745543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.710100785000000, 0.625000000000000, 0.745543930000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 113 coordinates: [ 0.039899215000000, 0.375000000000000, 0.495543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 114 coordinates: [ 0.539899215000000, 0.375000000000000, 0.495543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 115 coordinates: [ 0.039899215000000, 0.875000000000000, 0.495543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 116 coordinates: [ 0.539899215000000, 0.875000000000000, 0.495543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 117 coordinates: [ 0.039899215000000, 0.375000000000000, 0.995543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 118 coordinates: [ 0.539899215000000, 0.375000000000000, 0.995543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 119 coordinates: [ 0.039899215000000, 0.875000000000000, 0.995543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 120 coordinates: [ 0.539899215000000, 0.875000000000000, 0.995543930000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 121 coordinates: [ 0.460100785000000, 0.125000000000000, 0.004456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 122 coordinates: [ 0.960100785000000, 0.125000000000000, 0.004456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 123 coordinates: [ 0.460100785000000, 0.625000000000000, 0.004456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 124 coordinates: [ 0.960100785000000, 0.625000000000000, 0.004456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 125 coordinates: [ 0.460100785000000, 0.125000000000000, 0.504456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 126 coordinates: [ 0.960100785000000, 0.125000000000000, 0.504456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 127 coordinates: [ 0.460100785000000, 0.625000000000000, 0.504456070000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 128 coordinates: [ 0.960100785000000, 0.625000000000000, 0.504456070000000 ] mass: 208.980400 reduced_to: 121born_effective_charge:- # 1 (Cl) - [ -1.471043030000000, 0.127325920000000, 0.637483940000000 ] - [ 0.433331600000000, -2.569609130000000, 0.349002960000000 ] - [ 0.826217150000000, 0.122985550000000, -1.060358330000000 ]- # 2 (Cl) - [ -1.471043030000000, -0.127325920000000, 0.637483940000000 ] - 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