# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12f3f965-b87d-4294-8830-6df1111c129a/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 LiAgF4 / C2/c (15) / materials id 758054](https://mdr.nims.go.jp/datasets/ef20abe3-ca62-4fa3-8ec2-6cbbc0bcb844) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.237223480000000, 0.503572760000000, 0.909872460000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.006944410000000, 0.211031090000000, 0.542397760000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.211031090000000, 0.006944410000000, 0.042397760000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.503572760000000, 0.237223480000000, 0.409872460000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.090436543890485, -0.169395905454664, 0.042651702318627 ] # a* - [ 0.090436543890485, 0.169395905454664, 0.042651702318627 ] # b* - [ 0.015052408381603, 0.000000000000000, 0.233625364674984 ] # c*unit_cell: lattice: - [ 11.404002880000000, 0.000000000000000, -0.734756300000000 ] # a - [ 0.000000000000000, 5.903330410000000, 0.000000000000000 ] # b - [ -2.081966300000000, 0.000000000000000, 4.414497580000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.828667740000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 3 coordinates: [ 0.000000000000000, 0.414333870000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.914333870000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.414333870000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.914333870000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.335666130000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.835666130000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.335666130000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.835666130000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.335666130000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.835666130000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.164333870000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.664333870000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.164333870000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.664333870000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.164333870000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.664333870000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.085666130000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.585666130000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - 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