# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8366a1f-3acf-43f2-bdea-346141c3d3b9/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 Ag2S / Cmcm (63) / materials id 36216](https://mdr.nims.go.jp/datasets/a229f35f-a83e-42bc-a1e8-215a4a5ac50b) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.353715565000000, -3.425157020000000, 0.000000000000000 ] # a - [ 2.353715565000000, 3.425157020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951696020000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.873071190000000, 0.126928810000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.126928810000000, 0.873071190000000, 0.750000000000000 ] mass: 107.868200 - symbol: S # 5 coordinates: [ 0.257721210000000, 0.742278790000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.742278790000000, 0.257721210000000, 0.750000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.212430086045677, -0.145978709028645, 0.000000000000000 ] # a* - [ 0.212430086045677, 0.145978709028645, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143849788184495 ] # c*unit_cell: lattice: - [ 4.707431130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.850314040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951696020000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.126928810000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.873071190000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.626928810000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.373071190000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.742278790000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.257721210000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.242278790000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.757721210000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 10supercell: lattice: - [ 14.122293389999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.700628080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.903392040000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.333333333333333, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.666666666666667, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.333333333333333, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.666666666666667, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.333333333333333, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 21 coordinates: [ 0.666666666666667, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 23 coordinates: [ 0.333333333333333, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 24 coordinates: [ 0.666666666666667, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 25 coordinates: [ 0.000000000000000, 0.063464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.333333333333333, 0.063464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.666666666666667, 0.063464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.000000000000000, 0.563464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.333333333333333, 0.563464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.666666666666667, 0.563464405000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.063464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.333333333333333, 0.063464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.666666666666667, 0.063464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.563464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 35 coordinates: [ 0.333333333333333, 0.563464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 36 coordinates: [ 0.666666666666667, 0.563464405000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 37 coordinates: [ 0.000000000000000, 0.436535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.333333333333333, 0.436535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.666666666666667, 0.436535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.000000000000000, 0.936535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.333333333333333, 0.936535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 42 coordinates: [ 0.666666666666667, 0.936535595000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 43 coordinates: [ 0.000000000000000, 0.436535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 44 coordinates: [ 0.333333333333333, 0.436535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 45 coordinates: [ 0.666666666666667, 0.436535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.000000000000000, 0.936535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.333333333333333, 0.936535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 48 coordinates: [ 0.666666666666667, 0.936535595000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 51 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 52 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 54 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: S # 110 coordinates: [ 0.333333333333333, 0.128860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.666666666666667, 0.128860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.628860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.333333333333333, 0.628860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.666666666666667, 0.628860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.128860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.333333333333333, 0.128860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.666666666666667, 0.128860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.000000000000000, 0.628860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - 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symbol: S # 128 coordinates: [ 0.500000000000000, 0.121139395000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 129 coordinates: [ 0.833333333333333, 0.121139395000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 130 coordinates: [ 0.166666666666667, 0.621139395000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 131 coordinates: [ 0.500000000000000, 0.621139395000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 132 coordinates: [ 0.833333333333333, 0.621139395000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 133 coordinates: [ 0.166666666666667, 0.378860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 134 coordinates: [ 0.500000000000000, 0.378860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 135 coordinates: [ 0.833333333333333, 0.378860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 136 coordinates: [ 0.166666666666667, 0.878860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 137 coordinates: [ 0.500000000000000, 0.878860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 138 coordinates: [ 0.833333333333333, 0.878860605000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 139 coordinates: [ 0.166666666666667, 0.378860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 140 coordinates: [ 0.500000000000000, 0.378860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 141 coordinates: [ 0.833333333333333, 0.378860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 142 coordinates: [ 0.166666666666667, 0.878860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 143 coordinates: [ 0.500000000000000, 0.878860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 144 coordinates: [ 0.833333333333333, 0.878860605000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ag) - 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