# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6817d357-7d26-46e0-b0ea-f07e453ea416/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 GaAgS2 / Cc (9) / materials id 556916](https://mdr.nims.go.jp/datasets/701e0b46-0a0b-42a5-aacf-f31a62713fec) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.994542655000000, -3.994702830000000, -0.031529625000000 ] # a - [ 3.994542655000000, 3.994702830000000, -0.031529625000000 ] # b - [ -3.952487960000000, 0.000000000000000, 5.257179230000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.380569020000000, 0.630508020000000, 0.993731520000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.630508020000000, 0.380569020000000, 0.493731520000000 ] mass: 69.723000 - symbol: Ag # 3 coordinates: [ 0.880627230000000, 0.130216530000000, 0.993764220000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.130216530000000, 0.880627230000000, 0.493764220000000 ] mass: 107.868200 - symbol: S # 5 coordinates: [ 0.505373170000000, 0.723129770000000, 0.743618070000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.288080400000000, 0.005495860000000, 0.243886190000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.723129770000000, 0.505373170000000, 0.243618070000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.005495860000000, 0.288080400000000, 0.743886190000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.125918010303574, -0.125165756072023, 0.094668528101910 ] # a* - [ 0.125918010303574, 0.125165756072023, 0.094668528101910 ] # b* - [ 0.001510371806600, 0.000000000000000, 0.191351613169314 ] # c*unit_cell: lattice: - [ 7.989085310000000, 0.000000000000000, -0.063059250000000 ] # a - [ 0.000000000000000, 7.989405660000000, 0.000000000000000 ] # b - [ -3.952487960000000, 0.000000000000000, 5.257179230000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.505538520000000, 0.124969500000000, 0.993731520000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.505538520000000, 0.875030500000000, 0.493731520000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.005538520000000, 0.624969500000000, 0.993731520000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.005538520000000, 0.375030500000000, 0.493731520000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.505421880000000, 0.624794650000000, 0.993764220000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.505421880000000, 0.375205350000000, 0.493764220000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.005421880000000, 0.124794650000000, 0.993764220000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.005421880000000, 0.875205350000000, 0.493764220000000 ] mass: 107.868200 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.614251470000000, 0.108878300000000, 0.743618070000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.146788130000000, 0.858707730000000, 0.243886190000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.614251470000000, 0.891121700000000, 0.243618070000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.146788130000000, 0.141292270000000, 0.743886190000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.114251470000000, 0.608878300000000, 0.743618070000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.646788130000000, 0.358707730000000, 0.243886190000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.114251470000000, 0.391121700000000, 0.243618070000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.646788130000000, 0.641292270000000, 0.743886190000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 15.978170620000000, 0.000000000000000, -0.126118500000000 ] # a - [ 0.000000000000000, 15.978811320000000, 0.000000000000000 ] # b - [ -7.904975920000000, 0.000000000000000, 10.514358460000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.252769260000000, 0.062484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.752769260000000, 0.062484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.252769260000000, 0.562484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.752769260000000, 0.562484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.252769260000000, 0.062484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.752769260000000, 0.062484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.252769260000000, 0.562484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.752769260000000, 0.562484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.252769260000000, 0.437515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.752769260000000, 0.437515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.252769260000000, 0.937515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.752769260000000, 0.937515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.252769260000000, 0.437515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.752769260000000, 0.437515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.252769260000000, 0.937515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.752769260000000, 0.937515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.002769260000000, 0.312484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.502769260000000, 0.312484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.002769260000000, 0.812484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.502769260000000, 0.812484750000000, 0.496865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.002769260000000, 0.312484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 22 coordinates: [ 0.502769260000000, 0.312484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 23 coordinates: [ 0.002769260000000, 0.812484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 24 coordinates: [ 0.502769260000000, 0.812484750000000, 0.996865760000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 25 coordinates: [ 0.002769260000000, 0.187515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.502769260000000, 0.187515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.002769260000000, 0.687515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.502769260000000, 0.687515250000000, 0.246865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.002769260000000, 0.187515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 30 coordinates: [ 0.502769260000000, 0.187515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 31 coordinates: [ 0.002769260000000, 0.687515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 32 coordinates: [ 0.502769260000000, 0.687515250000000, 0.746865760000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ag # 33 coordinates: [ 0.252710940000000, 0.312397325000000, 0.496882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.752710940000000, 0.312397325000000, 0.496882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.252710940000000, 0.812397325000000, 0.496882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.752710940000000, 0.812397325000000, 0.496882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.252710940000000, 0.312397325000000, 0.996882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.752710940000000, 0.312397325000000, 0.996882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.252710940000000, 0.812397325000000, 0.996882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.752710940000000, 0.812397325000000, 0.996882110000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.252710940000000, 0.187602675000000, 0.246882110000000 ] mass: 107.868200 reduced_to: 41 - 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symbol: S # 114 coordinates: [ 0.557125735000000, 0.195560850000000, 0.121809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.057125735000000, 0.695560850000000, 0.121809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.557125735000000, 0.695560850000000, 0.121809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.057125735000000, 0.195560850000000, 0.621809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 118 coordinates: [ 0.557125735000000, 0.195560850000000, 0.621809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 119 coordinates: [ 0.057125735000000, 0.695560850000000, 0.621809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 120 coordinates: [ 0.557125735000000, 0.695560850000000, 0.621809035000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 121 coordinates: [ 0.323394065000000, 0.320646135000000, 0.371943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.823394065000000, 0.320646135000000, 0.371943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.323394065000000, 0.820646135000000, 0.371943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.823394065000000, 0.820646135000000, 0.371943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.323394065000000, 0.320646135000000, 0.871943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 126 coordinates: [ 0.823394065000000, 0.320646135000000, 0.871943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 127 coordinates: [ 0.323394065000000, 0.820646135000000, 0.871943095000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 128 coordinates: [ 0.823394065000000, 0.820646135000000, 0.871943095000000 ] mass: 32.065000 reduced_to: 89born_effective_charge:- # 1 (Ga) - [ 2.717761180000000, 0.209515940000000, -0.001012710000000 ] - [ -0.209132990000000, 2.717317710000000, 0.002565710000000 ] - [ 0.000192100000000, -0.002918920000000, 2.872746640000000 ]- # 2 (Ga) - [ 2.717761180000000, -0.209515940000000, -0.001012710000000 ] - 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