# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f27b0336-c953-4c16-a5a8-928ffcb6b112/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 TlBr / Cmcm (63) / materials id 568949](https://mdr.nims.go.jp/datasets/43370221-7615-4cd9-bc94-010fd7ab7741) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.156023850000000, -6.046879850000000, 0.000000000000000 ] # a - [ 2.156023850000000, 6.046879850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.852692920000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.891711400000000, 0.108288600000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.108288600000000, 0.891711400000000, 0.250000000000000 ] mass: 204.383300 - symbol: Br # 3 coordinates: [ 0.363653810000000, 0.636346190000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.636346190000000, 0.363653810000000, 0.750000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.231908380790871, -0.082687272180544, 0.000000000000000 ] # a* - [ 0.231908380790871, 0.082687272180544, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206071147811265 ] # c*unit_cell: lattice: - [ 4.312047700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.093759700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.852692920000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.108288600000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.391711400000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.608288600000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.000000000000000, 0.891711400000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.136346190000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.000000000000000, 0.363653810000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.636346190000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.863653810000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 12.936143099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.187519399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558078760000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.054144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.333333333333333, 0.054144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.666666666666667, 0.054144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.000000000000000, 0.554144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.333333333333333, 0.554144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.666666666666667, 0.554144300000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 7 coordinates: [ 0.000000000000000, 0.054144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.333333333333333, 0.054144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 9 coordinates: [ 0.666666666666667, 0.054144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.554144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 11 coordinates: [ 0.333333333333333, 0.554144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 12 coordinates: [ 0.666666666666667, 0.554144300000000, 0.583333333333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.054144300000000, 0.916666666666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 14 coordinates: [ 0.333333333333333, 0.054144300000000, 0.916666666666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 15 coordinates: [ 0.666666666666667, 0.054144300000000, 0.916666666666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 16 coordinates: [ 0.000000000000000, 0.554144300000000, 0.916666666666667 ] mass: 204.383300 reduced_to: 1 - 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