# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/841b8151-249d-4ba3-b2a9-90b9b892c385/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 NaZrCuS3 / Cmcm (63) / materials id 9107](https://mdr.nims.go.jp/datasets/f070a341-7967-49ff-9782-0e5515611efb) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.831574450000000, -6.410966500000000, 0.000000000000000 ] # a - [ 1.831574450000000, 6.410966500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.651013969999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.248204510000000, 0.751795490000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.751795490000000, 0.248204510000000, 0.250000000000000 ] mass: 22.989769 - symbol: S # 3 coordinates: [ 0.078217720000000, 0.921782280000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.632442140000000, 0.367557860000000, 0.940556990000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.921782280000000, 0.078217720000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.632442140000000, 0.367557860000000, 0.559443010000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.367557860000000, 0.632442140000000, 0.059443010000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.367557860000000, 0.632442140000000, 0.440556990000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.530076860000000, 0.469923140000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.469923140000000, 0.530076860000000, 0.250000000000000 ] mass: 63.546000 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.272989176061066, -0.077991360585023, 0.000000000000000 ] # a* - [ 0.272989176061066, 0.077991360585023, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103616055588406 ] # c*unit_cell: lattice: - [ 3.663148900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.821933000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.651013969999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.751795490000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.748204510000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.251795490000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.248204510000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.921782280000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.867557860000000, 0.940556990000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.500000000000000, 0.578217720000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.867557860000000, 0.559443010000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.632442140000000, 0.059443010000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.632442140000000, 0.440556990000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.421782280000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.367557860000000, 0.940556990000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.078217720000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.367557860000000, 0.559443010000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.132442140000000, 0.059443010000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.132442140000000, 0.440556990000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.969923140000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.530076860000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.469923140000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.030076860000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Zr # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 22supercell: lattice: - [ 10.989446700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.821933000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.302027939999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.751795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.751795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.751795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.751795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.751795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.751795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.748204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.748204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.748204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.748204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.748204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.748204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.166666666666667, 0.251795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.251795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.833333333333333, 0.251795490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.166666666666667, 0.251795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.251795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.833333333333333, 0.251795490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.248204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.248204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.248204510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.248204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.248204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.248204510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.921782280000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333333333333, 0.921782280000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.666666666666667, 0.921782280000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.921782280000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.333333333333333, 0.921782280000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 25 - 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symbol: S # 75 coordinates: [ 0.666666666666667, 0.078217720000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.078217720000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.078217720000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.078217720000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.367557860000000, 0.279721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.367557860000000, 0.279721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.367557860000000, 0.279721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.367557860000000, 0.779721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 83 coordinates: [ 0.333333333333333, 0.367557860000000, 0.779721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 84 coordinates: [ 0.666666666666667, 0.367557860000000, 0.779721505000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.132442140000000, 0.029721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.132442140000000, 0.029721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.132442140000000, 0.029721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.166666666666667, 0.132442140000000, 0.529721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.132442140000000, 0.529721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 90 coordinates: [ 0.833333333333333, 0.132442140000000, 0.529721505000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 91 coordinates: [ 0.166666666666667, 0.132442140000000, 0.220278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.132442140000000, 0.220278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 93 coordinates: [ 0.833333333333333, 0.132442140000000, 0.220278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 94 coordinates: [ 0.166666666666667, 0.132442140000000, 0.720278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 95 coordinates: [ 0.500000000000000, 0.132442140000000, 0.720278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 96 coordinates: [ 0.833333333333333, 0.132442140000000, 0.720278495000000 ] mass: 32.065000 reduced_to: 55 - symbol: Cu # 97 coordinates: [ 0.166666666666667, 0.969923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.500000000000000, 0.969923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.833333333333333, 0.969923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.166666666666667, 0.969923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.500000000000000, 0.969923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.833333333333333, 0.969923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.530076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 104 coordinates: [ 0.333333333333333, 0.530076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 105 coordinates: [ 0.666666666666667, 0.530076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 106 coordinates: [ 0.000000000000000, 0.530076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.530076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 108 coordinates: [ 0.666666666666667, 0.530076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 109 coordinates: [ 0.000000000000000, 0.469923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 110 coordinates: [ 0.333333333333333, 0.469923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 111 coordinates: [ 0.666666666666667, 0.469923140000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 112 coordinates: [ 0.000000000000000, 0.469923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 113 coordinates: [ 0.333333333333333, 0.469923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.666666666666667, 0.469923140000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.166666666666667, 0.030076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 116 coordinates: [ 0.500000000000000, 0.030076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 117 coordinates: [ 0.833333333333333, 0.030076860000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 118 coordinates: [ 0.166666666666667, 0.030076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 119 coordinates: [ 0.500000000000000, 0.030076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Cu # 120 coordinates: [ 0.833333333333333, 0.030076860000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 103 - symbol: Zr # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 124 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 125 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 126 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 127 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 127 - symbol: Zr # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 127 - 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