# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e10577f2-c87a-457a-886e-d444e23d838e/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 / P6_3/mmc (194) / materials id 752927](https://mdr.nims.go.jp/datasets/a6e76ef8-c7f6-4782-a753-3306cf1bc061) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.936309370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.468154680000000, 2.542918500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.492055770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.904769100000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.404769100000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095230900000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.595230900000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.340563569430697, 0.196624468419724, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.393248938178711, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087016633056246 ] # c*unit_cell: lattice: - [ 2.936309370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.468154680000000, 2.542918500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.492055770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.904769100000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.404769100000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095230900000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.595230900000000 ] mass: 18.998403 reduced_to: 8supercell: lattice: - [ 11.745237480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.872618720000000, 10.171673999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.492055770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: F # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.095230900000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.595230900000000 ] mass: 18.998403 reduced_to: 113born_effective_charge:- # 1 (Li) - [ 1.084300140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.084300140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.437835080000000 ]- # 2 (Li) - [ 1.084300140000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.084300140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.437835080000000 ]- # 3 (Ag) - [ 1.170058380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.170058380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.397146640000000 ]- # 4 (Ag) - [ 1.170058380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.170058380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.397146640000000 ]- # 5 (F) - [ -1.127179260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.127179260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.417490860000000 ]- # 6 (F) - [ -1.127179260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.127179260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.417490860000000 ]- # 7 (F) - [ -1.127179260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.127179260000000, 0.000000000000000 ] - 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