# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c2cacba-ca40-47cc-8958-1c66667235da/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 / P2_1/c (14) / materials id 765481](https://mdr.nims.go.jp/datasets/5d283934-7c99-4a86-b308-271c20d3b98d) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.986137880000000, 0.000000000000000, 0.126238400000000 ] # a - [ 0.000000000000000, 5.133846180000000, 0.000000000000000 ] # b - 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symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: F # 13 coordinates: [ 0.953032850000000, 0.342338480000000, 0.308451980000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.885316000000000, 0.823525870000000, 0.422259390000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.681242100000000, 0.790085640000000, 0.135910890000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.953032850000000, 0.157661520000000, 0.808451980000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.731961810000000, 0.207166830000000, 0.486041290000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.885316000000000, 0.676474130000000, 0.922259390000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.500560240000000, 0.202507350000000, 0.169199360000000 ] mass: 18.998403 - 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symbol: Li # 3 coordinates: [ 0.656949580000000, 0.990623500000000, 0.325892500000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.343050420000000, 0.490623500000000, 0.174107500000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.656949580000000, 0.509376500000000, 0.825892500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.343050420000000, 0.009376500000000, 0.674107500000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.130937350000000, 0.027117210000000, 0.376802000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.130937350000000, 0.472882790000000, 0.876802000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 11 - 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symbol: F # 30 coordinates: [ 0.318757900000000, 0.209914360000000, 0.864089110000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.114684000000000, 0.176474130000000, 0.577740610000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.046967150000000, 0.657661520000000, 0.691548020000000 ] mass: 18.998403 reduced_to: 32supercell: lattice: - [ 15.972275760000000, 0.000000000000000, 0.252476800000000 ] # a - [ 0.000000000000000, 10.267692360000000, 0.000000000000000 ] # b - [ -3.471245660000000, 0.000000000000000, 9.157963510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.434531325000000, 0.263558605000000, 0.123198000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.934531325000000, 0.263558605000000, 0.123198000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.434531325000000, 0.763558605000000, 0.123198000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.934531325000000, 0.763558605000000, 0.123198000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.434531325000000, 0.486441395000000, 0.623198000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.934531325000000, 0.486441395000000, 0.623198000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.434531325000000, 0.986441395000000, 0.623198000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.934531325000000, 0.986441395000000, 0.623198000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.328474790000000, 0.495311750000000, 0.325892500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.828474790000000, 0.495311750000000, 0.325892500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.328474790000000, 0.995311750000000, 0.325892500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.828474790000000, 0.995311750000000, 0.325892500000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.171525210000000, 0.245311750000000, 0.174107500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.671525210000000, 0.245311750000000, 0.174107500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.171525210000000, 0.745311750000000, 0.174107500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.671525210000000, 0.745311750000000, 0.174107500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.328474790000000, 0.254688250000000, 0.825892500000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.828474790000000, 0.254688250000000, 0.825892500000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.328474790000000, 0.754688250000000, 0.825892500000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.828474790000000, 0.754688250000000, 0.825892500000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.171525210000000, 0.004688250000000, 0.674107500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.671525210000000, 0.004688250000000, 0.674107500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.171525210000000, 0.504688250000000, 0.674107500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.671525210000000, 0.504688250000000, 0.674107500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.065468675000000, 0.013558605000000, 0.376802000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.565468675000000, 0.013558605000000, 0.376802000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.065468675000000, 0.513558605000000, 0.376802000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.565468675000000, 0.513558605000000, 0.376802000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.065468675000000, 0.236441395000000, 0.876802000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.565468675000000, 0.236441395000000, 0.876802000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.065468675000000, 0.736441395000000, 0.876802000000000 ] mass: 6.941000 reduced_to: 29 - 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