# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/306158f2-4c23-4022-b3f7-b3789a5143b4/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 TlAsF6 / R-3 (148) / materials id 555911](https://mdr.nims.go.jp/datasets/31af7c7f-9c0f-4666-b85d-f3bc6665b0b5) ## 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-3" number: 148 Hall_symbol: "-R 3"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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[ 0.132729891495625, 0.076631638302622, 0.133793916751046 ] # a* - [ -0.132729891292199, 0.076631638912900, 0.133793916751047 ] # b* - [ -0.000000000203426, -0.153263277215522, 0.133793916751046 ] # c*unit_cell: lattice: - [ 7.534097930000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.767048950000000, 6.524720200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.474181370000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 4 - 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symbol: F # 88 coordinates: [ 0.632003665000000, 0.905776390000000, 0.029300760000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 89 coordinates: [ 0.201329670000000, 0.260890275000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 90 coordinates: [ 0.701329670000000, 0.260890275000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 91 coordinates: [ 0.201329670000000, 0.760890275000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 92 coordinates: [ 0.701329670000000, 0.760890275000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 93 coordinates: [ 0.239109725000000, 0.440439395000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 94 coordinates: [ 0.739109725000000, 0.440439395000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 95 coordinates: [ 0.239109725000000, 0.940439395000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 96 coordinates: [ 0.739109725000000, 0.940439395000000, 0.304032570000000 ] mass: 18.998403 reduced_to: 45born_effective_charge:- # 1 (Tl) - 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