# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06ec841e-6d1b-4318-8c42-fefb693dc0dc/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 CsLuS2 / R-3m (166) / materials id 561619](https://mdr.nims.go.jp/datasets/32db19e9-82fa-48a9-a5cd-d268fbe766a4) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.975380873333335, 1.140486676666665, 7.905838399999992 ] # a - [ -1.975380866666665, 1.140486676666665, 7.905838399999992 ] # b - [ -0.000000006666665, -2.280973353333334, 7.905838399999992 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Lu # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 174.966800 - symbol: S # 3 coordinates: [ 0.226722900000000, 0.226722900000001, 0.226722900000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.773277100000000, 0.773277090000000, 0.773277100000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.253115744712057, 0.146136442654524, 0.042162932818527 ] # a* - [ -0.253115744712056, 0.146136444134102, 0.042162932818527 ] # b* - [ 0.000000000000000, -0.292272886788626, 0.042162932818527 ] # c*unit_cell: lattice: - [ 3.950761740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.975380860000000, 3.421460030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.717515200000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 4 - symbol: Lu # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226722900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.106610430000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.560056230000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.439943770000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.893389570000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773277100000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 11.852285219999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.926142580000000, 10.264380090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.717515200000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Lu # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - 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symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.773277100000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.773277100000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.773277100000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.773277100000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.773277100000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.773277100000000 ] mass: 32.065000 reduced_to: 64born_effective_charge:- # 1 (Cs) - [ 1.134331720000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.134331720000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.280290140000000 ]- # 2 (Lu) - [ 4.302298520000000, -0.000000000000000, -0.000000000000000 ] - 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