# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d41f3e27-c0c8-48f9-9558-e12b42949819/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 AlTl2F5 / Cmcm (63) / materials id 27758](https://mdr.nims.go.jp/datasets/ab4d103d-85bb-4740-98ab-ce94262668ca) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.380364945000000, -4.381492960000000, 0.000000000000000 ] # a - [ 4.380364945000000, 4.381492960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.448879690000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Tl # 3 coordinates: [ 0.497329490000000, 0.004073530000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.502670510000000, 0.995926470000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 5 coordinates: [ 0.995926470000000, 0.502670510000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.004073530000000, 0.497329490000000, 0.750000000000000 ] mass: 204.383300 - symbol: F # 7 coordinates: [ 0.794303300000000, 0.205696700000000, 0.509410540000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.205915840000000, 0.205915840000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.991428900000000, 0.008571100000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.794084160000000, 0.794084160000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.794084160000000, 0.794084160000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.205915840000000, 0.205915840000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.205696700000000, 0.794303300000000, 0.490589460000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.794303300000000, 0.205696700000000, 0.990589460000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.205696700000000, 0.794303300000000, 0.009410540000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.008571100000000, 0.991428900000000, 0.750000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.114145740429854, -0.114116353618425, 0.000000000000000 ] # a* - [ 0.114145740429854, 0.114116353618425, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134248375811799 ] # c*unit_cell: lattice: - [ 8.760729890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.762985920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.448879690000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.750701510000000, 0.253372020000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.249298490000000, 0.746627980000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.249298490000000, 0.253372020000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.750701510000000, 0.746627980000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 8 - symbol: Tl # 9 coordinates: [ 0.250701510000000, 0.753372020000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.749298490000000, 0.246627980000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.749298490000000, 0.753372020000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 12 coordinates: [ 0.250701510000000, 0.246627980000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.205696700000000, 0.509410540000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.705915840000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.008571100000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - 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symbol: F # 25 coordinates: [ 0.500000000000000, 0.508571100000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 26 coordinates: [ 0.794084160000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 27 coordinates: [ 0.794084160000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 28 coordinates: [ 0.205915840000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.294303300000000, 0.490589460000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.705696700000000, 0.990589460000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.294303300000000, 0.009410540000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.491428900000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 17.521459780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.762985920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.897759380000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Tl # 17 coordinates: [ 0.375350755000000, 0.253372020000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.875350755000000, 0.253372020000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 19 coordinates: [ 0.375350755000000, 0.253372020000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 20 coordinates: [ 0.875350755000000, 0.253372020000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.124649245000000, 0.746627980000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.624649245000000, 0.746627980000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.124649245000000, 0.746627980000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.624649245000000, 0.746627980000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 25 coordinates: [ 0.124649245000000, 0.253372020000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.624649245000000, 0.253372020000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 25 - 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