# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f01d28d0-5d9e-4bb7-a2de-1ce7842a0731/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 Ba2PdF6 / Cmce (64) / materials id 29794](https://mdr.nims.go.jp/datasets/f5ea9173-22bc-4515-989b-f6c935b944a9) ## 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: - [ 8.490171245000001, -3.098293995000000, 0.000000000000000 ] # a - [ 8.490171245000001, 3.098293995000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.189384720000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.160286160000000, 0.160286160000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.339713840000000, 0.339713840000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.839713840000000, 0.839713840000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.660286160000000, 0.660286160000000, 0.500000000000000 ] mass: 137.327000 - symbol: Pd # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: F # 7 coordinates: [ 0.506135870000000, 0.993864130000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.993864130000000, 0.506135870000000, 0.250000000000000 ] mass: 18.998403 - 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[ 0.058891627220647, -0.161379133422101, 0.000000000000000 ] # a* - [ 0.058891627220647, 0.161379133422101, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161566948127923 ] # c*unit_cell: lattice: - [ 16.980342490000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.196587990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.189384720000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.160286160000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.339713840000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.339713840000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.160286160000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.660286160000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Ba # 4 coordinates: [ 0.160286160000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.339713840000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.339713840000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.339713840000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.339713840000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.339713840000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.339713840000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.339713840000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.339713840000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - 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