# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/085ade39-0b35-42f0-8f29-b0228d19ef6c/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 Li2CuSb / F-43m (216) / materials id 15988](https://mdr.nims.go.jp/datasets/ce51cb3f-e38c-4667-a8b0-89ac793a6183) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.123613255000000, 3.123613255000000 ] # a - [ 3.123613255000000, 0.000000000000000, 3.123613255000000 ] # b - [ 3.123613255000000, 3.123613255000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Sb # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.160071032865431, 0.160071032865431, 0.160071032865431 ] # a* - [ 0.160071032865431, -0.160071032865431, 0.160071032865431 ] # b* - [ 0.160071032865431, 0.160071032865431, -0.160071032865431 ] # c*unit_cell: lattice: - [ 6.247226510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.247226510000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.247226510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 13supercell: lattice: - [ 12.494453020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.494453020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.494453020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 49 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - 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symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 65 - 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