# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de3b10f0-fb79-49ab-92e5-46e34b3c2033/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 LiAgF6 / Ia-3 (206) / materials id 867677](https://mdr.nims.go.jp/datasets/31c49afa-ee49-439d-b123-dfbfed39c0d5) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.533979160000000, 4.533979160000000, 4.533979160000000 ] # a - [ 4.533979160000000, -4.533979160000000, 4.533979160000000 ] # b - [ 4.533979160000000, 4.533979160000000, -4.533979160000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: F # 9 coordinates: [ 0.724766280000000, 0.036779480000000, 0.945070360000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.812013200000000, 0.091709120000000, 0.536779480000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.963220520000000, 0.054929640000000, 0.275233720000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.463220520000000, 0.187986800000000, 0.908290880000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.720304080000000, 0.312013200000000, 0.775233720000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.687986800000000, 0.224766280000000, 0.279695920000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.408290880000000, 0.220304080000000, 0.445070360000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.054929640000000, 0.275233720000000, 0.963220520000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.224766280000000, 0.279695920000000, 0.687986800000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.908290880000000, 0.463220520000000, 0.187986800000000 ] mass: 18.998403 - 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symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 10 - 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symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 12 - 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