# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0aedc62-d232-447e-8c4e-aeb91964ccc9/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 AlAgS2 / I-42d (122) / materials id 5782](https://mdr.nims.go.jp/datasets/5351a078-df09-4846-b1b0-7b6d1cf4c3c5) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.812971485000000, 2.812971485000000, 5.212473725000000 ] # a - [ 2.812971485000000, -2.812971485000000, 5.212473725000000 ] # b - [ 2.812971485000000, 2.812971485000000, -5.212473725000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: S # 3 coordinates: [ 0.375000000000000, 0.412590050000000, 0.537590050000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.162590050000000, 0.625000000000000, 0.037590050000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.875000000000000, 0.837409950000000, 0.462409950000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.587409950000000, 0.125000000000000, 0.962409950000000 ] mass: 32.065000 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.177747980264364, 0.095923744920172 ] # a* - [ 0.177747980264364, 0.000000000000000, 0.095923744920172 ] # b* - [ 0.177747980264364, 0.177747980264364, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.625942970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.625942970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.424947449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.787590050000000, 0.750000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.787590050000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.212409950000000, 0.250000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.212409950000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.287590050000000, 0.250000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.287590050000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.712409950000000, 0.750000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.250000000000000, 0.712409950000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: Ag # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 14supercell: lattice: - [ 11.251885939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.251885939999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.849894899999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Ag # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105born_effective_charge:- # 1 (Al) - [ 2.625216280000000, -0.002209040000000, 0.000000000000000 ] - [ 0.002209040000000, 2.625216280000000, 0.000000000000000 ] - 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