# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/90fa9104-c33e-492c-a3af-357c87476e01/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 Nb3SBr7 / P3m1 (156) / materials id 29057](https://mdr.nims.go.jp/datasets/a2c2dce7-5108-4dcd-becc-d6b4b02a1427) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.074694040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.537347020000000, 6.126864760000000, 0.000000000000000 ] # b - 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symbol: Nb # 10 coordinates: [ 0.864179880000000, 0.135820120000000, 0.776804530000000 ] mass: 92.906380 - symbol: Nb # 11 coordinates: [ 0.864179880000000, 0.728359760000000, 0.776804530000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.141348868848044, 0.081607807514263, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163215615028526, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155959930369194 ] # c*unit_cell: lattice: - [ 7.074694040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.537347020000000, 6.126864760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.411903350000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507737000000000 ] mass: 32.065000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.662136460000000, 0.831068220000000, 0.041080650000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.168931780000000, 0.831068220000000, 0.041080650000000 ] mass: 79.904000 reduced_to: 3 - 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symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.835912333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835912333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835912333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.835912333333333 ] mass: 32.065000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.331068230000000, 0.415534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.831068230000000, 0.415534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.331068230000000, 0.915534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.831068230000000, 0.915534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.331068230000000, 0.415534110000000, 0.347026883333333 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 18 coordinates: [ 0.831068230000000, 0.415534110000000, 0.347026883333333 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 19 coordinates: [ 0.331068230000000, 0.915534110000000, 0.347026883333333 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.831068230000000, 0.915534110000000, 0.347026883333333 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 21 coordinates: [ 0.331068230000000, 0.415534110000000, 0.680360216666667 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 22 coordinates: [ 0.831068230000000, 0.415534110000000, 0.680360216666667 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 23 coordinates: [ 0.331068230000000, 0.915534110000000, 0.680360216666667 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 24 coordinates: [ 0.831068230000000, 0.915534110000000, 0.680360216666667 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 25 coordinates: [ 0.084465890000000, 0.415534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.584465890000000, 0.415534110000000, 0.013693550000000 ] mass: 79.904000 reduced_to: 25 - 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symbol: Br # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.997441136666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.997441136666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.997441136666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.997441136666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.002260155000000, 0.251130075000000, 0.184598233333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.502260155000000, 0.251130075000000, 0.184598233333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.002260155000000, 0.751130075000000, 0.184598233333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.502260155000000, 0.751130075000000, 0.184598233333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.002260155000000, 0.251130075000000, 0.517931566666667 ] mass: 79.904000 reduced_to: 49 - 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symbol: Nb # 99 coordinates: [ 0.135820120000000, 0.567910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.635820120000000, 0.567910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.135820120000000, 0.067910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 102 coordinates: [ 0.635820120000000, 0.067910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 103 coordinates: [ 0.135820120000000, 0.567910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 104 coordinates: [ 0.635820120000000, 0.567910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 105 coordinates: [ 0.135820120000000, 0.067910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.635820120000000, 0.067910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 107 coordinates: [ 0.135820120000000, 0.567910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 108 coordinates: [ 0.635820120000000, 0.567910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 109 coordinates: [ 0.432089940000000, 0.067910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 110 coordinates: [ 0.932089940000000, 0.067910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 111 coordinates: [ 0.432089940000000, 0.567910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 112 coordinates: [ 0.932089940000000, 0.567910060000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 113 coordinates: [ 0.432089940000000, 0.067910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 114 coordinates: [ 0.932089940000000, 0.067910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 115 coordinates: [ 0.432089940000000, 0.567910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 116 coordinates: [ 0.932089940000000, 0.567910060000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 117 coordinates: [ 0.432089940000000, 0.067910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 118 coordinates: [ 0.932089940000000, 0.067910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 119 coordinates: [ 0.432089940000000, 0.567910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 120 coordinates: [ 0.932089940000000, 0.567910060000000, 0.925601510000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 121 coordinates: [ 0.432089940000000, 0.364179880000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 122 coordinates: [ 0.932089940000000, 0.364179880000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 123 coordinates: [ 0.432089940000000, 0.864179880000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 124 coordinates: [ 0.932089940000000, 0.864179880000000, 0.258934843333333 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 125 coordinates: [ 0.432089940000000, 0.364179880000000, 0.592268176666667 ] mass: 92.906380 reduced_to: 121 - 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