# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/531642dc-ca09-4205-a350-16dc1d43510c/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 Ba(AgS)2 / P-3m1 (164) / materials id 8579](https://mdr.nims.go.jp/datasets/25cc838a-0923-493a-babd-84fed808a94a) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.306747570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.153373780000000, 3.729752809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.136167840000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.260041720000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.739958280000000 ] mass: 32.065000 - symbol: Ag # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.627853790000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.372146210000000 ] mass: 107.868200 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.232193780514515, 0.134057141132372, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.268114282887289, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140131233236241 ] # c*unit_cell: lattice: - [ 4.306747570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.153373780000000, 3.729752810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.136167840000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.260041720000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.739958280000000 ] mass: 32.065000 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.627853790000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.372146210000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 12.920242710000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.460121340000000, 11.189258429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.272335679999999 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.130020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.630020860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.630020860000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Ag # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.186073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.686073105000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 73born_effective_charge:- # 1 (S) - [ -2.808354330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.808354330000000, 0.000000000000000 ] - 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