# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/514337f5-e6f5-49f2-8f38-b14691e75157/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 Cs2LiInCl6 / R-3m (166) / materials id 571527](https://mdr.nims.go.jp/datasets/d18b8289-6abd-4d39-a593-edf5a142790b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.629884433333337, 2.095714753333331, 12.015473089999988 ] # a - [ -3.629884436666663, 2.095714753333331, 12.015473089999988 ] # b - [ 0.000000003333337, -4.191429506666668, 12.015473089999988 ] # c points: - symbol: Cs # 1 coordinates: [ 0.125600170000000, 0.125600170000000, 0.125600170000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.290999520000000, 0.290999520000001, 0.290999520000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.874399830000000, 0.874399820000000, 0.874399830000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.709000490000000, 0.709000480000000, 0.709000490000000 ] mass: 132.905452 - symbol: Li # 5 coordinates: [ 0.587192110000000, 0.587192120000001, 0.587192110000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.412807890000000, 0.412807900000000, 0.412807890000000 ] mass: 6.941000 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 114.818000 - symbol: Cl # 9 coordinates: [ 0.795975890000000, 0.795975890000001, 0.286955280000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.204024110000000, 0.204024120000000, 0.713044730000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.861246250000000, 0.382591060000001, 0.382591070000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.382591070000000, 0.382591060000001, 0.861246250000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.138753750000000, 0.617408930000000, 0.617408930000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.382591070000000, 0.861246240000001, 0.382591070000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.286955280000000, 0.795975890000001, 0.795975890000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.617408930000000, 0.138753750000000, 0.617408930000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.204024110000000, 0.713044740000000, 0.204024110000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.617408930000000, 0.617408930000000, 0.138753750000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.713044730000000, 0.204024120000000, 0.204024110000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.795975890000000, 0.286955280000001, 0.795975890000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.137745432107675, 0.079527362505394, 0.027742006564082 ] # a* - [ -0.137745432107675, 0.079527362286303, 0.027742006564082 ] # b* - [ 0.000000000000000, -0.159054724791697, 0.027742006564082 ] # c*unit_cell: lattice: - [ 7.259768870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.629884440000000, 6.287144260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 36.046419270000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125600170000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.290999520000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.207733160000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.042333820000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458933510000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624332850000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541066490000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375667150000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.792266840000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.957666180000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874399830000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709000480000000 ] mass: 132.905452 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253858780000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.079474560000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.587192110000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412807890000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920525440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746141220000000 ] mass: 6.941000 reduced_to: 14 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 19 - 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