# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44538b60-4708-43be-a3fd-fd5a2d817862/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 Li5TlO4 / P4_2/nmc (137) / materials id 27483](https://mdr.nims.go.jp/datasets/9df33ed8-507f-4fd0-9cfe-9087cc0044b1) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.183848240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.183848240000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.640475290000000, 0.108236230000000, 0.567858850000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.391763770000000, 0.140475290000000, 0.067858850000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.608236230000000, 0.859524710000000, 0.067858850000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.891763770000000, 0.359524710000000, 0.432141150000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.140475290000000, 0.391763770000000, 0.932141150000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.859524710000000, 0.608236230000000, 0.932141150000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.108236230000000, 0.640475290000000, 0.432141150000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.140475290000000, 0.608236230000000, 0.932141150000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.859524710000000, 0.391763770000000, 0.932141150000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.108236230000000, 0.359524710000000, 0.432141150000000 ] mass: 6.941000 - 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symbol: Tl # 80 coordinates: [ 0.773127840000000, 0.000000000000000, 0.040310480000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.075850387671028, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.075850387671028, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.212140203876537 ] # c*unit_cell: lattice: - [ 13.183848240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.183848240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.713863670000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.129749120000000, 0.870250880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.629749120000000, 0.629749120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.370250880000000, 0.370250880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.870250880000000, 0.129749120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.370250880000000, 0.629749120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.870250880000000, 0.870250880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.129749120000000, 0.129749120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.629749120000000, 0.370250880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.359524710000000, 0.891763770000000, 0.567858850000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.640475290000000, 0.108236230000000, 0.567858850000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.391763770000000, 0.140475290000000, 0.067858850000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.608236230000000, 0.859524710000000, 0.067858850000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.891763770000000, 0.359524710000000, 0.432141150000000 ] mass: 6.941000 reduced_to: 13 - 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symbol: O # 68 coordinates: [ 0.883926130000000, 0.500000000000000, 0.657523740000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.616073870000000, 0.000000000000000, 0.842476260000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.116073870000000, 0.342476260000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.883926130000000, 0.342476260000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.114464980000000, 0.000000000000000, 0.726436180000000 ] mass: 15.999400 reduced_to: 72 - symbol: Tl # 73 coordinates: [ 0.000000000000000, 0.226872160000000, 0.959689520000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.000000000000000, 0.773127840000000, 0.959689520000000 ] mass: 204.383300 reduced_to: 74 - symbol: Tl # 75 coordinates: [ 0.726872160000000, 0.500000000000000, 0.459689520000000 ] mass: 204.383300 reduced_to: 75 - symbol: Tl # 76 coordinates: [ 0.273127840000000, 0.500000000000000, 0.459689520000000 ] mass: 204.383300 reduced_to: 76 - symbol: Tl # 77 coordinates: [ 0.226872160000000, 0.000000000000000, 0.040310480000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 78 coordinates: [ 0.500000000000000, 0.726872160000000, 0.540310480000000 ] mass: 204.383300 reduced_to: 78 - symbol: Tl # 79 coordinates: [ 0.500000000000000, 0.273127840000000, 0.540310480000000 ] mass: 204.383300 reduced_to: 79 - symbol: Tl # 80 coordinates: [ 0.773127840000000, 0.000000000000000, 0.040310480000000 ] mass: 204.383300 reduced_to: 80supercell: lattice: - [ 13.183848240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.183848240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.713863670000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.129749120000000, 0.870250880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.629749120000000, 0.629749120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.370250880000000, 0.370250880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - 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