# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/104118ba-eb3b-4440-8e51-f251f5b6cfbd/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 TlF / Fm-3m (225) / materials id 2175](https://mdr.nims.go.jp/datasets/81b651aa-f60a-4654-bfa2-23d991fd3c63) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.758956070000000, 2.758956070000000 ] # a - [ 2.758956070000000, 0.000000000000000, 2.758956070000000 ] # b - [ 2.758956070000000, 2.758956070000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.181227967141934, 0.181227967141934, 0.181227967141934 ] # a* - [ 0.181227967141934, -0.181227967141934, 0.181227967141934 ] # b* - [ 0.181227967141934, 0.181227967141934, -0.181227967141934 ] # c*unit_cell: lattice: - [ 5.517912140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.517912140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.517912140000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 5supercell: lattice: - [ 11.035824280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.035824280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.035824280000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - 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