# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e36a5369-2451-4375-bfe7-702a3dba3142/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 Mg(AlS2)2 / R-3m (166) / materials id 16755](https://mdr.nims.go.jp/datasets/91df4421-71f3-47f9-9380-ea7486d44a98) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.271922864576420, 0.156994737539751, 0.026950974342041 ] # b* - [ -0.000000000000000, -0.313989476787121, 0.026950974342041 ] # c*unit_cell: lattice: - [ 3.677513480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.838756750000000, 3.184820110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 37.104409930000003 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095194820000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238138520000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428528150000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571471850000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761861480000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904805180000000 ] mass: 26.981539 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211947770000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121385570000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.036949550000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296383790000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545281100000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.454718900000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370282880000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629717120000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878614430000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788052230000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703616210000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.963050450000000 ] mass: 32.065000 reduced_to: 13supercell: lattice: - [ 7.355026960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.677513500000000, 6.369640220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 37.104409930000003 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.095194820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.095194820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.095194820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.095194820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238138520000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238138520000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238138520000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238138520000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.428528150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.428528150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.428528150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.428528150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571471850000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571471850000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571471850000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571471850000000 ] mass: 26.981539 reduced_to: 17 - 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symbol: S # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211947770000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211947770000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211947770000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121385570000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121385570000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121385570000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.121385570000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.036949550000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.036949550000000 ] mass: 32.065000 reduced_to: 45 - 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