# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a2edcc5-1ce3-46e6-bb4a-67d286efc868/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 Li2AgF5 / C2/c (15) / materials id 760778](https://mdr.nims.go.jp/datasets/57746edf-86ff-4a99-a8d1-b25dac4c3dd3) ## 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: "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, 2 ]primitive_cell: lattice: - [ 4.975951980000000, -2.634704085000000, -0.020453105000000 ] # a - [ 4.975951980000000, 2.634704085000000, -0.020453105000000 ] # b - [ -3.082512590000000, 0.000000000000000, 7.171574210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.633012390000000, 0.616357990000000, 0.711844410000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.616357990000000, 0.633012390000000, 0.211844410000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.383642010000000, 0.366987610000000, 0.788155590000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.366987610000000, 0.383642010000000, 0.288155590000000 ] mass: 6.941000 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: F # 7 coordinates: [ 0.771518240000000, 0.399767080000000, 0.958040350000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.964124840000000, 0.661942680000000, 0.338276520000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.661942680000000, 0.964124840000000, 0.838276520000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.399767080000000, 0.771518240000000, 0.458040350000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.276241970000000, 0.723758030000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.723758030000000, 0.276241970000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.600232920000000, 0.228481760000000, 0.541959650000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.338057320000000, 0.035875160000000, 0.161723480000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.035875160000000, 0.338057320000000, 0.661723480000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.228481760000000, 0.600232920000000, 0.041959650000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.100661127170966, -0.189774632698457, 0.043266538523080 ] # a* - [ 0.100661127170966, 0.189774632698457, 0.043266538523080 ] # b* - [ 0.000574164763038, 0.000000000000000, 0.139686188942162 ] # c*unit_cell: lattice: - [ 9.951903959999999, 0.000000000000000, -0.040906210000000 ] # a - [ 0.000000000000000, 5.269408170000000, 0.000000000000000 ] # b - [ -3.082512590000000, 0.000000000000000, 7.171574210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.624685190000000, 0.991672800000000, 0.711844410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.624685190000000, 0.008327200000000, 0.211844410000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.875314810000000, 0.491672800000000, 0.788155590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.875314810000000, 0.508327200000000, 0.288155590000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.124685190000000, 0.491672800000000, 0.711844410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.124685190000000, 0.508327200000000, 0.211844410000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.375314810000000, 0.991672800000000, 0.788155590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.375314810000000, 0.008327200000000, 0.288155590000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: F # 13 coordinates: [ 0.585642660000000, 0.814124420000000, 0.958040350000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.813033760000000, 0.848908920000000, 0.338276520000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.813033760000000, 0.151091080000000, 0.838276520000000 ] mass: 18.998403 reduced_to: 15 - 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[ 0.000000000000000, 10.538816340000000, 0.000000000000000 ] # b - [ -6.165025180000000, 0.000000000000000, 14.343148420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.624685190000000, 0.495836400000000, 0.355922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.624685190000000, 0.995836400000000, 0.355922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.624685190000000, 0.495836400000000, 0.855922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.624685190000000, 0.995836400000000, 0.855922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.624685190000000, 0.004163600000000, 0.105922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.624685190000000, 0.504163600000000, 0.105922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.624685190000000, 0.004163600000000, 0.605922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.624685190000000, 0.504163600000000, 0.605922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.875314810000000, 0.245836400000000, 0.394077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.875314810000000, 0.745836400000000, 0.394077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.875314810000000, 0.245836400000000, 0.894077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.875314810000000, 0.745836400000000, 0.894077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.875314810000000, 0.254163600000000, 0.144077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.875314810000000, 0.754163600000000, 0.144077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.875314810000000, 0.254163600000000, 0.644077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.875314810000000, 0.754163600000000, 0.644077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.124685190000000, 0.245836400000000, 0.355922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.124685190000000, 0.745836400000000, 0.355922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.124685190000000, 0.245836400000000, 0.855922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.124685190000000, 0.745836400000000, 0.855922205000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.124685190000000, 0.254163600000000, 0.105922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.124685190000000, 0.754163600000000, 0.105922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.124685190000000, 0.254163600000000, 0.605922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.124685190000000, 0.754163600000000, 0.605922205000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.375314810000000, 0.495836400000000, 0.394077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.375314810000000, 0.995836400000000, 0.394077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.375314810000000, 0.495836400000000, 0.894077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.375314810000000, 0.995836400000000, 0.894077795000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.375314810000000, 0.004163600000000, 0.144077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.375314810000000, 0.504163600000000, 0.144077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.375314810000000, 0.004163600000000, 0.644077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.375314810000000, 0.504163600000000, 0.644077795000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - 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