# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba4bc1ef-6a53-4335-9ffe-40767791aae8/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 Ba(BSe3)2 / Cmce (64) / materials id 570823](https://mdr.nims.go.jp/datasets/560c5211-e22b-450f-83ed-224dd488a4f4) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Se # 9 coordinates: [ 0.893952090000000, 0.525756030000000, 0.903924230000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.606047910000000, 0.974243970000000, 0.403924230000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.393952090000000, 0.025756030000000, 0.596075770000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.106047910000000, 0.474243970000000, 0.096075770000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.974243970000000, 0.606047910000000, 0.596075770000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.474243970000000, 0.106047910000000, 0.903924230000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.897258520000000, 0.102741480000000, 0.640579980000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.397258520000000, 0.602741480000000, 0.859420020000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.102741480000000, 0.897258520000000, 0.359420020000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.025756030000000, 0.393952090000000, 0.403924230000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.089724814711080, -0.129783612069121, 0.000000000000000 ] # a* - [ 0.089724814711080, 0.129783612069121, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097823033017127 ] # c*unit_cell: lattice: - [ 11.145188800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.705133060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.222541350000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: B # 5 coordinates: [ 0.113849960000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - 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symbol: Se # 33 coordinates: [ 0.500000000000000, 0.602741480000000, 0.640579980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.102741480000000, 0.859420020000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.397258520000000, 0.359420020000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 36 coordinates: [ 0.209854060000000, 0.184098030000000, 0.403924230000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 11.145188800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.410266119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.445082700000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: B # 17 coordinates: [ 0.113849960000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.113849960000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.113849960000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.113849960000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.886150040000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 21 - 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