# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a078715-71b1-4546-9429-47e1941415c0/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 / P6_3mc (186) / materials id 22894](https://mdr.nims.go.jp/datasets/1ef26ab0-71bc-4a01-b8b5-09e23f918f87) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.547020670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.273510330000000, 3.937835420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.431444850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997466980000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497466980000000 ] mass: 107.868200 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.622633020000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.122633020000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.219924225679845, 0.126973310352412, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253946621263313, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134563334611842 ] # c*unit_cell: lattice: - [ 4.547020670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.273510330000000, 3.937835420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.431444850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997466980000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497466980000000 ] mass: 107.868200 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.622633020000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.122633020000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 18.188082680000001, 0.000000000000000, 0.000000000000000 ] # a - [ -9.094041320000001, 15.751341679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.862889700000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.498733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.998733490000000 ] mass: 107.868200 reduced_to: 1 - 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