# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9e62bc0-e0ad-4439-bbee-75eb0f1cdbda/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 TlBiS2 / R-3m (166) / materials id 554310](https://mdr.nims.go.jp/datasets/52eaa085-3b9a-4e3b-9d54-fa494a547fc3) ## 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-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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.040291003333335, 1.177962563333332, 7.222690196666659 ] # a - [ -2.040291006666664, 1.177962563333332, 7.222690196666659 ] # b - [ 0.000000003333335, -2.355925126666667, 7.222690196666659 ] # c points: - symbol: Tl # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 204.383300 - symbol: Bi # 2 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 208.980400 - symbol: S # 3 coordinates: [ 0.738875200000000, 0.738875200000002, 0.738875200000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.261124790000000, 0.261124800000003, 0.261124790000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.245063081087298, 0.141487235896089, 0.046150855741697 ] # a* - [ -0.245063081087298, 0.141487235202623, 0.046150855741697 ] # b* - [ 0.000000000000000, -0.282974471098712, 0.046150855741697 ] # c*unit_cell: lattice: - [ 4.080582010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.040291010000000, 3.533887690000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 21.668070589999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738875200000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.927791460000000 ] mass: 32.065000 reduced_to: 8 - 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