# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf83e69d-e558-49f2-8325-4f1341b8857d/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 Cs2NbAgS4 / Fddd (70) / materials id 623028](https://mdr.nims.go.jp/datasets/317a4e3c-429b-41a1-b26f-ee58fb40a4a2) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"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, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 7.031621845000000, 12.152566699999999 ] # a - [ 2.929590195000000, 0.000000000000000, 12.152566699999999 ] # b - [ 2.929590195000000, 7.031621845000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.179350800000000, 0.179350800000000, 0.820649200000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.820649200000000, 0.820649200000000, 0.179350800000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.070649200000000, 0.070649200000000, 0.429350800000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.429350800000000, 0.429350800000000, 0.070649200000000 ] mass: 132.905452 - symbol: Nb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: S # 9 coordinates: [ 0.821155470000000, 0.069368130000000, 0.371774050000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.512297650000000, 0.878225950000000, 0.180631870000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.180631870000000, 0.428844530000000, 0.512297650000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.878225950000000, 0.512297650000000, 0.428844530000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.371774050000000, 0.737702350000000, 0.821155470000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.069368130000000, 0.821155470000000, 0.737702350000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.428844530000000, 0.180631870000000, 0.878225950000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.737702350000000, 0.371774050000000, 0.069368130000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.170672335282034, 0.071107350625736, 0.041143571752624 ] # a* - [ 0.170672335282034, -0.071107350625736, 0.041143571752624 ] # b* - [ 0.170672335282034, 0.071107350625736, -0.041143571752624 ] # c*unit_cell: lattice: - [ 5.859180390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.063243690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.305133399999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.679350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820649200000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.570649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.429350800000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.179350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320649200000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.070649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.929350800000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.320649200000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.070649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.929350800000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.820649200000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.570649200000000 ] mass: 132.905452 reduced_to: 3 - 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symbol: Ag # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 26 - symbol: S # 33 coordinates: [ 0.220571090000000, 0.596464760000000, 0.445261800000000 ] mass: 32.065000 reduced_to: 33 - 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symbol: S # 61 coordinates: [ 0.279428910000000, 0.096464760000000, 0.554738200000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.279428910000000, 0.903535240000000, 0.445261800000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.529428910000000, 0.153535240000000, 0.804738200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.720571090000000, 0.903535240000000, 0.554738200000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 11.718360779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.063243690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.305133399999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.679350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.820649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.820649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.125000000000000, 0.750000000000000, 0.570649200000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.625000000000000, 0.750000000000000, 0.570649200000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.429350800000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.429350800000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.179350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.179350800000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.320649200000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.320649200000000 ] mass: 132.905452 reduced_to: 3 - 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