# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce423c2b-61c5-4076-93d9-d65b7b478012/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 AgI / I-4m2 (119) / materials id 684580](https://mdr.nims.go.jp/datasets/24d3866d-7ea0-4bb5-9503-69f88b215e47) ## 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: "I-4m2" number: 119 Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 13.716084450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.716084450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.110145140000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.583333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.583333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.583333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 107.868200 reduced_to: 1 - 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