# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43f6c21c-a10a-4fd8-8278-81d225b694c3/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 AgBiS2 / R-3m (166) / materials id 29678](https://mdr.nims.go.jp/datasets/40e32040-ac50-49dd-b00b-3ffbc5d65e29) ## 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: - [ 1.994108000000002, 1.151298789999999, 6.142614176666660 ] # a - [ -1.994107999999998, 1.151298789999999, 6.142614176666660 ] # b - [ 0.000000000000002, -2.302597580000001, 6.142614176666660 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 107.868200 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: S # 3 coordinates: [ 0.244392980000000, 0.244392980000001, 0.244392980000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.755607020000000, 0.755607010000000, 0.755607020000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.250738676139908, 0.144764042240213, 0.054265712243418 ] # a* - [ -0.250738676139908, 0.144764042240213, 0.054265712243418 ] # b* - [ -0.000000000000000, -0.289528084480427, 0.054265712243418 ] # c*unit_cell: lattice: - [ 3.988216000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.994108000000000, 3.453896370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.427842529999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244392980000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088940350000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.577726310000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.422273690000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911059650000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755607020000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 11.964648000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.982324000000000, 10.361689110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.427842529999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 107.868200 reduced_to: 1 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: Bi # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244392980000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.244392980000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.244392980000000 ] mass: 32.065000 reduced_to: 55 - 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symbol: S # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.577726310000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.422273690000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.422273690000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.422273690000000 ] mass: 32.065000 reduced_to: 64 - 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symbol: S # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.911059650000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.755607020000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.755607020000000 ] mass: 32.065000 reduced_to: 64born_effective_charge:- # 1 (Ag) - [ 2.030491460000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.030491460000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.118428340000000 ]- # 2 (Bi) - [ 6.950563390000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 6.950563400000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.243582040000000 ]- # 3 (S) - [ -4.490527430000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.490527430000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.681005190000000 ]- # 4 (S) - [ -4.490527430000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.490527430000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.681005190000000 ]dielectric_constant: - [ 27.468677939999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 27.468677939999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.049399829999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0254290500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025171700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024284100000000, 0.0000000000000000, 0.0000000000000000 ] - 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