# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/addf6605-64ab-4e34-ad7e-628ddc1faf4d/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 Ba7B4Se13 / C2/c (15) / materials id 583221](https://mdr.nims.go.jp/datasets/f1044542-6644-497c-a644-b9f9f2b6c91f) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.105190230000000, 0.452509070000000, 0.356645190000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.995653640000000, 0.004346360000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.894809770000000, 0.547490930000000, 0.643354810000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.495547340000000, 0.504452660000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.504452660000000, 0.495547340000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.278774010000000, 0.934945830000000, 0.470880620000000 ] mass: 137.327000 - symbol: B # 15 coordinates: [ 0.483898750000000, 0.716129870000000, 0.433158900000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.931207240000000, 0.706310420000000, 0.351129810000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.516101250000000, 0.283870130000000, 0.566841100000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.068792760000000, 0.293689580000000, 0.648870190000000 ] mass: 10.811000 - 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symbol: Se # 96 coordinates: [ 0.403890410000000, 0.195443330000000, 0.062670500000000 ] mass: 78.960000 reduced_to: 70supercell: lattice: - [ 10.422093880000000, 0.000000000000000, 0.012111310000000 ] # a - [ 0.000000000000000, 24.990621959999999, 0.000000000000000 ] # b - [ 0.016007840000000, 0.000000000000000, 10.433674890000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.606859920000000, 0.671914090000000, 0.970880620000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.393140080000000, 0.671914090000000, 0.529119380000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.221150350000000, 0.673659420000000, 0.143354810000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.833305080000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.666694920000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.278849650000000, 0.826340580000000, 0.856645190000000 ] mass: 137.327000 reduced_to: 6 - 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