# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4bcdb55-21a9-48a1-9768-9658db17d02d/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 InF3 / R-3c (167) / materials id 6949](https://mdr.nims.go.jp/datasets/4e520c30-99f3-4c33-89bc-9f789175c698) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.187025081832731, 0.107978981355703, 0.068685820527372 ] # a* - [ -0.187025081832731, 0.107978981355703, 0.068685820527372 ] # b* - [ 0.000000000000000, -0.215957962711407, 0.068685820527372 ] # c*unit_cell: lattice: - [ 5.346876420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.673438210000000, 4.630530810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.559045700000000 ] # c points: - symbol: F # 1 coordinates: [ 0.666666670000000, 0.702757220000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.036090560000000, 0.333333330000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.369423890000000, 0.369423890000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.630576110000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.630576110000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: In # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (F) - 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