# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e513b304-2654-449f-8c60-ef6cf14df7c1/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 LiI / P6_3/mmc (194) / materials id 568273](https://mdr.nims.go.jp/datasets/2d35abd3-1743-41e4-aec4-1702967b4d5d) ## 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_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.154369030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.077184520000000, 3.597789120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.845423280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.240710440689955, 0.138974237935200, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.277948475201348, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146083004526785 ] # c*unit_cell: lattice: - [ 4.154369030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.077184520000000, 3.597789120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.845423280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 16.617476119999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.308738079999999, 14.391156479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.690846560000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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