# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec6d1e12-7c57-4215-aae9-3258af1137b5/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 LiAgF2 / Cmcm (63) / materials id 758302](https://mdr.nims.go.jp/datasets/a15d8e7a-5bde-4cb3-b4d0-1cab5cce9381) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.510101740000000, -5.649553985000000, 0.000000000000000 ] # a - [ 1.510101740000000, 5.649553985000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.552255740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.107566670000000, 0.892433330000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.892433330000000, 0.107566670000000, 0.750000000000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.370021770000000, 0.629978230000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.629978230000000, 0.370021770000000, 0.750000000000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.299385220000000, 0.700614780000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.700614780000000, 0.299385220000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.331103518892707, -0.088502561676114, 0.000000000000000 ] # a* - [ 0.331103518892707, 0.088502561676114, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180106977565122 ] # c*unit_cell: lattice: - [ 3.020203480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.299107970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.552255740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.392433330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.107566670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.892433330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.607566670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.129978230000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - 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symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12supercell: lattice: - [ 12.080813920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.299107970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.104511479999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.392433330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.375000000000000, 0.392433330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.625000000000000, 0.392433330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.392433330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.392433330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - 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