# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a89e496b-13ef-4ac8-a242-782bee712445/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 Ag2GeS3 / Cmc2_1 (36) / materials id 9900](https://mdr.nims.go.jp/datasets/02a8ae60-4191-49c7-9680-0f11bc50cc9d) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ag # 66 coordinates: [ 0.654488990000000, 0.827326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.654488990000000, 0.327326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.654488990000000, 0.827326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.345511010000000, 0.172673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.345511010000000, 0.672673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.345511010000000, 0.172673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.345511010000000, 0.672673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.345511010000000, 0.327326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.345511010000000, 0.827326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.345511010000000, 0.327326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.345511010000000, 0.827326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.654488990000000, 0.172673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.654488990000000, 0.672673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.654488990000000, 0.172673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.654488990000000, 0.672673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 81 coordinates: [ 0.154488990000000, 0.077326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 82 coordinates: [ 0.154488990000000, 0.577326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 83 coordinates: [ 0.154488990000000, 0.077326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 84 coordinates: [ 0.154488990000000, 0.577326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 85 coordinates: [ 0.845511010000000, 0.422673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 86 coordinates: [ 0.845511010000000, 0.922673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 87 coordinates: [ 0.845511010000000, 0.422673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 88 coordinates: [ 0.845511010000000, 0.922673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 89 coordinates: [ 0.845511010000000, 0.077326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 90 coordinates: [ 0.845511010000000, 0.577326300000000, 0.245828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 91 coordinates: [ 0.845511010000000, 0.077326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 92 coordinates: [ 0.845511010000000, 0.577326300000000, 0.745828705000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 93 coordinates: [ 0.154488990000000, 0.422673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 94 coordinates: [ 0.154488990000000, 0.922673700000000, 0.495828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 95 coordinates: [ 0.154488990000000, 0.422673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 96 coordinates: [ 0.154488990000000, 0.922673700000000, 0.995828705000000 ] mass: 107.868200 reduced_to: 77born_effective_charge:- # 1 (S) - [ -0.713777350000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.340598170000000, 1.669083710000000 ] - [ 0.000000000000000, 1.568768340000000, -3.592712020000000 ]- # 2 (S) - [ -0.713777350000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.340598170000000, -1.669083710000000 ] - [ -0.000000000000000, -1.568768340000001, -3.592712020000001 ]- # 3 (S) - [ -2.274891340000000, 0.502358740000000, -0.369757910000000 ] - [ 0.704176600000000, -1.463065130000000, 0.326163120000000 ] - [ -0.336295940000000, 0.067344890000000, -1.347969590000000 ]- # 4 (S) - [ -2.274891340000000, -0.502358740000000, 0.369757910000000 ] - [ -0.704176600000000, -1.463065130000000, 0.326163120000000 ] - [ 0.336295940000000, 0.067344890000000, -1.347969590000000 ]- # 5 (S) - [ -2.274891340000000, -0.502358740000000, -0.369757910000000 ] - [ -0.704176600000000, -1.463065130000000, -0.326163120000000 ] - [ -0.336295940000000, -0.067344890000000, -1.347969590000000 ]- # 6 (S) - [ -2.274891340000000, 0.502358740000000, 0.369757910000000 ] - [ 0.704176600000000, -1.463065130000000, -0.326163120000000 ] - [ 0.336295940000000, -0.067344890000000, -1.347969590000000 ]- # 7 (Ge) - [ 2.761459830000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.778672020000000, 0.725601500000000 ] - [ -0.000000000000000, -0.583161770000000, 3.513395150000000 ]- # 8 (Ge) - [ 2.761459830000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.778672020000000, -0.725601500000000 ] - [ 0.000000000000000, 0.583161770000000, 3.513395150000001 ]- # 9 (Ag) - [ 1.251050100000000, -0.045344190000000, 0.024766400000000 ] - [ 0.284790360000000, 1.244028210000000, -0.025397750000000 ] - [ -0.286677960000000, 0.210385040000000, 1.387628020000000 ]- # 10 (Ag) - [ 1.251050100000000, -0.045344190000000, -0.024766400000000 ] - [ 0.284790360000000, 1.244028210000000, 0.025397750000000 ] - [ 0.286677960000000, -0.210385040000000, 1.387628020000000 ]- # 11 (Ag) - [ 1.251050100000000, 0.045344190000000, -0.024766400000000 ] - [ -0.284790360000000, 1.244028210000000, -0.025397750000000 ] - [ 0.286677960000000, 0.210385040000000, 1.387628020000000 ]- # 12 (Ag) - [ 1.251050100000000, 0.045344190000000, 0.024766400000000 ] - [ -0.284790360000000, 1.244028210000000, 0.025397750000000 ] - [ -0.286677960000000, -0.210385040000000, 1.387628020000000 ]dielectric_constant: - [ 11.841493110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.385492530000000, 0.000000000000000 ] - 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