# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b865f217-5e4d-41ac-addb-2e0abb1ecb1a/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 Tl / Im-3m (229) / materials id 39](https://mdr.nims.go.jp/datasets/20bc0b54-5ccb-4070-b22f-18ffef2bdff9) ## 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: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ -1.928471105000000, 1.928471105000000, 1.928471105000000 ] # a - [ 1.928471105000000, -1.928471105000000, 1.928471105000000 ] # b - [ 1.928471105000000, 1.928471105000000, -1.928471105000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.259272746531507, 0.259272746531507 ] # a* - [ 0.259272746531507, 0.000000000000000, 0.259272746531507 ] # b* - [ 0.259272746531507, 0.259272746531507, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.856942210000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 3.856942210000000, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 3.856942210000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 1supercell: lattice: - [ 15.427768840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.427768840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.427768840000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 1 - 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