# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14b8f7ca-7932-4a02-ac8a-21ede002171c/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 KTa(CuSe2)2 / Ama2 (40) / materials id 6013](https://mdr.nims.go.jp/datasets/38245af4-ef4d-4e2a-8551-56a1e251549e) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Se # 9 coordinates: [ 0.750000000000000, 0.035974310000000, 0.462108130000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.250000000000000, 0.462108130000000, 0.035974310000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.990487200000000, 0.859061480000000, 0.643715600000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.009512800000000, 0.643715600000000, 0.859061480000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.509512800000000, 0.859061480000000, 0.643715600000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.490487200000000, 0.643715600000000, 0.859061480000000 ] mass: 78.960000 - symbol: Ta # 15 coordinates: [ 0.750000000000000, 0.391231130000000, 0.610351670000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.250000000000000, 0.610351670000000, 0.391231130000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.131538276771703, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.053295504298080, 0.178007288191562 ] # b* - [ 0.000000000000000, -0.053295504298080, 0.178007288191562 ] # c*unit_cell: lattice: - [ 7.602349860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.763308710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.617747510000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.816298810000000, 0.259838270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.683701190000000, 0.759838270000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.316298810000000, 0.759838270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.183701190000000, 0.259838270000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.892471370000000, 0.000527730000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.250000000000000, 0.607528630000000, 0.500527730000000 ] mass: 63.546000 reduced_to: 6 - 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symbol: Se # 25 coordinates: [ 0.990487200000000, 0.107672940000000, 0.751388540000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.009512800000000, 0.392327060000000, 0.251388540000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.509512800000000, 0.107672940000000, 0.751388540000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.490487200000000, 0.392327060000000, 0.251388540000000 ] mass: 78.960000 reduced_to: 20 - symbol: Ta # 29 coordinates: [ 0.750000000000000, 0.890439730000000, 0.500791400000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.250000000000000, 0.609560270000000, 0.000791400000000 ] mass: 180.947880 reduced_to: 30 - symbol: Ta # 31 coordinates: [ 0.750000000000000, 0.390439730000000, 0.000791400000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.250000000000000, 0.109560270000000, 0.500791400000000 ] mass: 180.947880 reduced_to: 30supercell: lattice: - [ 15.204699720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.763308710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.235495020000000 ] # c points: - symbol: K # 1 coordinates: [ 0.125000000000000, 0.816298810000000, 0.129919135000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.625000000000000, 0.816298810000000, 0.129919135000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.125000000000000, 0.816298810000000, 0.629919135000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.625000000000000, 0.816298810000000, 0.629919135000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.375000000000000, 0.683701190000000, 0.379919135000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.875000000000000, 0.683701190000000, 0.379919135000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.375000000000000, 0.683701190000000, 0.879919135000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.875000000000000, 0.683701190000000, 0.879919135000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: Cu # 18 coordinates: [ 0.875000000000000, 0.892471370000000, 0.000263865000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.375000000000000, 0.892471370000000, 0.500263865000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.875000000000000, 0.892471370000000, 0.500263865000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.125000000000000, 0.607528630000000, 0.250263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.625000000000000, 0.607528630000000, 0.250263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.125000000000000, 0.607528630000000, 0.750263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.625000000000000, 0.607528630000000, 0.750263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.258300080000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.258300080000000 ] mass: 63.546000 reduced_to: 25 - 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symbol: Cu # 36 coordinates: [ 0.875000000000000, 0.392471370000000, 0.750263865000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 37 coordinates: [ 0.125000000000000, 0.107528630000000, 0.000263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 38 coordinates: [ 0.625000000000000, 0.107528630000000, 0.000263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 39 coordinates: [ 0.125000000000000, 0.107528630000000, 0.500263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 40 coordinates: [ 0.625000000000000, 0.107528630000000, 0.500263865000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.008300080000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 42 coordinates: [ 0.750000000000000, 0.500000000000000, 0.008300080000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.508300080000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.508300080000000 ] mass: 63.546000 reduced_to: 25 - 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