# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf1d59c3-6dd5-4252-a625-3d58f1978614/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 765559](https://mdr.nims.go.jp/datasets/7d7bb065-5d00-4a4f-ae99-47c8ba26bfc1) ## 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: - [ 5.430097680000000, -2.951922085000000, 0.014998925000000 ] # a - [ 5.430097680000000, 2.951922085000000, 0.014998925000000 ] # b - [ -1.914372910000000, 0.000000000000000, 4.488796519999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.171223640000000, 0.828776360000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.828776360000000, 0.171223640000000, 0.750000000000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.006820240000000, 0.211026180000000, 0.175621560000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.496412680000000, 0.763036160000000, 0.169520480000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.211026180000000, 0.006820240000000, 0.675621560000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.763036160000000, 0.496412680000000, 0.669520480000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.503587320000000, 0.236963840000000, 0.830479520000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.993179760000000, 0.788973820000000, 0.824378440000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.236963840000000, 0.503587320000000, 0.330479520000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.788973820000000, 0.993179760000000, 0.324378440000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.091971032067004, -0.169381164408342, 0.039223620743186 ] # a* - [ 0.091971032067004, 0.169381164408342, 0.039223620743186 ] # b* - [ -0.000614626484404, 0.000000000000000, 0.222514736691270 ] # c*unit_cell: lattice: - [ 10.860195360000001, 0.000000000000000, 0.029997850000000 ] # a - [ 0.000000000000000, 5.903844170000000, 0.000000000000000 ] # b - [ -1.914372910000000, 0.000000000000000, 4.488796520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.828776360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.171223640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.328776360000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.671223640000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.108923210000000, 0.102102970000000, 0.175621560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.129724420000000, 0.633311740000000, 0.169520480000000 ] mass: 18.998403 reduced_to: 10 - 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symbol: Li # 3 coordinates: [ 0.000000000000000, 0.414388180000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.914388180000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.414388180000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.914388180000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.085611820000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.585611820000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.085611820000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.585611820000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.085611820000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.585611820000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.164388180000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.664388180000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.164388180000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.664388180000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.164388180000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.664388180000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.335611820000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.835611820000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - 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