# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f13a31a-684f-44a1-bf97-641bfa97b04e/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 LuI3 / P6_3/mmc (194) / materials id 865521](https://mdr.nims.go.jp/datasets/6a73d20e-10e3-4e70-939c-e0df2e756c78) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.727888589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.363944290000000, 9.290624050000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.107635396138971, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.258823315958654 ] # c*unit_cell: lattice: - [ 10.727888589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.363944290000000, 9.290624050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.863639550000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.575663130000000, 0.787831560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.212168440000000, 0.787831560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.212168440000000, 0.424336870000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.424336870000000, 0.212168440000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 6 - 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