# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41538174-ad6b-4599-b0fb-ddd426a744cd/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 CuBr / F-43m (216) / materials id 22913](https://mdr.nims.go.jp/datasets/0509b695-b36f-4ebc-b999-1a07cf9d085f) ## 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, 2.784813410000000, 2.784813410000000 ] # a - [ 2.784813410000000, 0.000000000000000, 2.784813410000000 ] # b - [ 2.784813410000000, 2.784813410000000, 0.000000000000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Br # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.179545242853452, 0.179545242853452, 0.179545242853452 ] # a* - [ 0.179545242853452, -0.179545242853452, 0.179545242853452 ] # b* - [ 0.179545242853452, 0.179545242853452, -0.179545242853452 ] # c*unit_cell: lattice: - [ 5.569626820000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.569626820000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.569626820000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 11.139253640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.139253640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.139253640000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Br # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 50 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 51 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 53 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 54 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 55 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33born_effective_charge:- # 1 (Cu) - [ 1.470565940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.470565940000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.470565940000000 ]- # 2 (Br) - [ -1.470565940000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.470565940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.470565940000000 ]dielectric_constant: - [ 13.539793570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.539793570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.539793570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0315737900000000, -0.0000000000000000, 0.0000000000000000 ] - [ 0.0006001500000000, -0.0000000000000000, 0.0000000000000000 ] - [ -0.0000706300000000, -0.0000000000000000, 0.0000000000000000 ] - 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