# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a24857da-f9bb-4352-8244-c83898c119ca/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 TlFeBr4 / Pnna (52) / materials id 29423](https://mdr.nims.go.jp/datasets/1e1ae024-e102-4034-bfc7-35f93eddf69d) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.535550240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.799062709999999, 0.000000000000000 ] # b - 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symbol: Br # 20 coordinates: [ 0.515811410000000, 0.536109920000000, 0.818839320000000 ] mass: 79.904000 - symbol: Tl # 21 coordinates: [ 0.808363600000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.691636400000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.191636400000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.308363600000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.132704310654294, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102050576631119, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104294052726342 ] # c*unit_cell: lattice: - [ 7.535550240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.799062709999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.588274439999999 ] # c points: - symbol: Fe # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.820549010000000 ] mass: 55.845000 reduced_to: 1 - 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