# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bea46827-4f08-4f93-aea5-1cc720deb655/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 SrBiSe3 / P2_12_12_1 (19) / materials id 28476](https://mdr.nims.go.jp/datasets/19d129b2-82ae-46e4-ac3e-91bd1f9272e6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.187642890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.720426209999999, 0.000000000000000 ] # b - 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symbol: Sr # 59 coordinates: [ 0.801219050000000, 0.035313200000000, 0.424112230000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.301219050000000, 0.464686800000000, 0.575887770000000 ] mass: 87.620000 reduced_to: 60 - symbol: Sr # 61 coordinates: [ 0.770310540000000, 0.962256790000000, 0.294164920000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.270310540000000, 0.537743210000000, 0.705835080000000 ] mass: 87.620000 reduced_to: 62 - symbol: Sr # 63 coordinates: [ 0.229689460000000, 0.462256790000000, 0.205835080000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.729689460000000, 0.037743210000000, 0.794164920000000 ] mass: 87.620000 reduced_to: 64 - symbol: Bi # 65 coordinates: [ 0.781075760000000, 0.702166450000000, 0.609162020000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 66 coordinates: [ 0.281075760000000, 0.797833550000000, 0.390837980000000 ] mass: 208.980400 reduced_to: 66 - symbol: Bi # 67 coordinates: [ 0.218924240000000, 0.202166450000000, 0.890837980000000 ] mass: 208.980400 reduced_to: 67 - 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symbol: Bi # 77 coordinates: [ 0.778770420000000, 0.555065820000000, 0.360453190000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 78 coordinates: [ 0.278770420000000, 0.944934180000000, 0.639546810000000 ] mass: 208.980400 reduced_to: 78 - symbol: Bi # 79 coordinates: [ 0.221229580000000, 0.055065820000000, 0.139546810000000 ] mass: 208.980400 reduced_to: 79 - symbol: Bi # 80 coordinates: [ 0.721229580000000, 0.444934180000000, 0.860453190000000 ] mass: 208.980400 reduced_to: 80supercell: lattice: - [ 4.187642890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.720426209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 33.183670380000002 ] # c points: - symbol: Se # 1 coordinates: [ 0.884265880000000, 0.305328090000000, 0.592081060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.384265880000000, 0.194671910000000, 0.407918940000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.115734120000000, 0.805328090000000, 0.907918940000000 ] mass: 78.960000 reduced_to: 3 - 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