# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61d07866-4d39-4311-9c91-7631aed04fc0/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 / I-4m2 (119) / materials id 32880](https://mdr.nims.go.jp/datasets/d11c0cd2-a05e-41be-8995-cd8cc6800ef1) ## 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: "I-4m2" number: 119 Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -1.970013185000000, 1.970013185000000, 2.783396750000000 ] # a - [ 1.970013185000000, -1.970013185000000, 2.783396750000000 ] # b - [ 1.970013185000000, 1.970013185000000, -2.783396750000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.253805407906445, 0.179636625644547 ] # a* - [ 0.253805407906445, 0.000000000000000, 0.179636625644547 ] # b* - [ 0.253805407906445, 0.253805407906445, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.940026370000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 3.940026370000000, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 5.566793500000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3supercell: lattice: - [ 11.820079110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.820079110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.700380500000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 79.904000 reduced_to: 1 - 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symbol: Br # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 1 - symbol: Cu # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.083333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.416666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.583333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.916666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.916666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.916666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 55 - 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