# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a66d8e5f-4c3a-4b88-b22a-b519a72871fd/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 NaNb(CuS2)2 / Ama2 (40) / materials id 6181](https://mdr.nims.go.jp/datasets/1937ec36-7488-4990-87b1-9e760367693b) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.326805830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.843091435000000, 2.728364455000000 ] # b - [ 0.000000000000000, -8.843091435000000, 2.728364455000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.725085680000000, 0.068267480000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.068267480000000, 0.725085680000000 ] mass: 22.989769 - symbol: S # 3 coordinates: [ 0.750000000000000, 0.243364890000000, 0.814159730000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.250000000000000, 0.814159730000000, 0.243364890000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.002976810000000, 0.623197890000000, 0.408460170000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.997023190000000, 0.408460170000000, 0.623197890000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.001776200000000, 0.010593080000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.010593080000000, 0.001776200000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.502976810000000, 0.408460170000000, 0.623197890000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.497023190000000, 0.623197890000000, 0.408460170000000 ] mass: 32.065000 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.748977590000000, 0.748977590000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.748977590000000, 0.748977590000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.750000000000000, 0.373444130000000, 0.159476810000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.159476810000000, 0.373444130000000 ] mass: 63.546000 - symbol: Nb # 15 coordinates: [ 0.750000000000000, 0.881798470000000, 0.652962190000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.250000000000000, 0.652962190000000, 0.881798470000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.136485123695437, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.056541312919264, 0.183259974335064 ] # b* - [ 0.000000000000000, -0.056541312919264, 0.183259974335064 ] # c*unit_cell: lattice: - [ 7.326805830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.686182870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.456728910000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.828409100000000, 0.896676580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.671590900000000, 0.396676580000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.328409100000000, 0.396676580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.171590900000000, 0.896676580000000 ] mass: 22.989769 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.750000000000000, 0.714602580000000, 0.528762310000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.785397420000000, 0.028762310000000 ] mass: 32.065000 reduced_to: 6 - 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symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748977590000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748977590000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 27 coordinates: [ 0.750000000000000, 0.106983660000000, 0.266460470000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 28 coordinates: [ 0.250000000000000, 0.393016340000000, 0.766460470000000 ] mass: 63.546000 reduced_to: 24 - symbol: Nb # 29 coordinates: [ 0.750000000000000, 0.614418140000000, 0.267380330000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.250000000000000, 0.885581860000000, 0.767380330000000 ] mass: 92.906380 reduced_to: 30 - symbol: Nb # 31 coordinates: [ 0.750000000000000, 0.114418140000000, 0.767380330000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.250000000000000, 0.385581860000000, 0.267380330000000 ] mass: 92.906380 reduced_to: 30supercell: lattice: - [ 14.653611659999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Na # 9 coordinates: [ 0.375000000000000, 0.328409100000000, 0.198338290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.875000000000000, 0.328409100000000, 0.198338290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.375000000000000, 0.328409100000000, 0.698338290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.875000000000000, 0.328409100000000, 0.698338290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.125000000000000, 0.171590900000000, 0.448338290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.625000000000000, 0.171590900000000, 0.448338290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.125000000000000, 0.171590900000000, 0.948338290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.625000000000000, 0.171590900000000, 0.948338290000000 ] mass: 22.989769 reduced_to: 5 - symbol: S # 17 coordinates: [ 0.375000000000000, 0.714602580000000, 0.264381155000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: Cu # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.124488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.124488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.500000000000000, 0.124488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.500000000000000, 0.124488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.624488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.624488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.375000000000000, 0.606983660000000, 0.383230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.875000000000000, 0.606983660000000, 0.383230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.375000000000000, 0.606983660000000, 0.883230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.875000000000000, 0.606983660000000, 0.883230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.125000000000000, 0.893016340000000, 0.133230235000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.625000000000000, 0.893016340000000, 0.133230235000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.125000000000000, 0.893016340000000, 0.633230235000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 96 coordinates: [ 0.625000000000000, 0.893016340000000, 0.633230235000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.374488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.874488795000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.374488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.374488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 103 coordinates: [ 0.250000000000000, 0.000000000000000, 0.874488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 104 coordinates: [ 0.750000000000000, 0.000000000000000, 0.874488795000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 105 coordinates: [ 0.375000000000000, 0.106983660000000, 0.133230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 106 coordinates: [ 0.875000000000000, 0.106983660000000, 0.133230235000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 107 coordinates: [ 0.375000000000000, 0.106983660000000, 0.633230235000000 ] mass: 63.546000 reduced_to: 89 - 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