# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b8a0293-193f-4b3c-abc0-63916219191d/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 NaBiS2 / Fdd2 (43) / materials id 675531](https://mdr.nims.go.jp/datasets/13daa9cd-998b-4d26-8b40-adcc54d45da5) ## 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: "Fdd2" number: 43 Hall_symbol: "F 2 -2d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.124422337415325, 0.086444367426355, 0.124474136604569 ] # a* - [ 0.124422337415325, -0.086444367426355, 0.124474136604569 ] # b* - [ 0.124422337415325, 0.086444367426355, -0.124474136604569 ] # c*unit_cell: lattice: - [ 8.037142050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.568133700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.033797440000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.501133230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.751133230000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.001133230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.251133230000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001133230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.251133230000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501133230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.751133230000000 ] mass: 22.989769 reduced_to: 2 - symbol: Bi # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.762364450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.012364450000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.262364450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.512364450000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.262364450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512364450000000 ] mass: 208.980400 reduced_to: 10 - 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symbol: Na # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875566615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000566615000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000566615000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500566615000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500566615000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.125000000000000, 0.250000000000000, 0.125566615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.625000000000000, 0.250000000000000, 0.125566615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.125000000000000, 0.250000000000000, 0.625566615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.625000000000000, 0.250000000000000, 0.625566615000000 ] mass: 22.989769 reduced_to: 5 - 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