# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/820f8793-41d4-4a8d-9c55-52bd37ae6208/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 TlCu7S4 / P4/n (85) / materials id 21964](https://mdr.nims.go.jp/datasets/6160e68e-e594-41df-a6d5-e8f2dce15fd6) ## 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: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.987305429999999, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 9.987305429999999, 0.000000000000000 ] # b - 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symbol: Cu # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.223357930000000, 0.197613640000000, 0.173520345000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.223357930000000, 0.197613640000000, 0.673520345000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.302386360000000, 0.723357930000000, 0.173520345000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.302386360000000, 0.723357930000000, 0.673520345000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.697613640000000, 0.276642070000000, 0.173520345000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.697613640000000, 0.276642070000000, 0.673520345000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.776642070000000, 0.802386360000000, 0.173520345000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.776642070000000, 0.802386360000000, 0.673520345000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 49 coordinates: [ 0.276642070000000, 0.302386360000000, 0.326479655000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.276642070000000, 0.302386360000000, 0.826479655000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.197613640000000, 0.776642070000000, 0.326479655000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.197613640000000, 0.776642070000000, 0.826479655000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 53 coordinates: [ 0.802386360000000, 0.223357930000000, 0.326479655000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.802386360000000, 0.223357930000000, 0.826479655000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.723357930000000, 0.697613640000000, 0.326479655000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.723357930000000, 0.697613640000000, 0.826479655000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.476122410000000, 0.631096050000000, 0.060543825000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.476122410000000, 0.631096050000000, 0.560543825000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.868903950000000, 0.976122410000000, 0.060543825000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 60 coordinates: [ 0.868903950000000, 0.976122410000000, 0.560543825000000 ] mass: 63.546000 reduced_to: 59 - symbol: Cu # 61 coordinates: [ 0.131096050000000, 0.023877590000000, 0.060543825000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.131096050000000, 0.023877590000000, 0.560543825000000 ] mass: 63.546000 reduced_to: 61 - 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