# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66a5ed7b-5c00-42f8-9d10-b85aefec4516/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 LiTlO2 / I4_1/amd (141) / materials id 8179](https://mdr.nims.go.jp/datasets/fea0df0c-8a83-40c0-a91a-1b49300ec98f) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.218729950187469, 0.109774155570212 ] # a* - [ 0.218729950187469, 0.000000000000000, 0.109774155570212 ] # b* - [ 0.218729950187469, 0.218729950187469, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.571847610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.571847610000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.109612320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745720900000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: Li # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: O # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.495720900000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.495720900000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.495720900000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.495720900000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.504279100000000 ] mass: 15.999400 reduced_to: 64 - symbol: Tl # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 204.383300 reduced_to: 118 - symbol: Tl # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 204.383300 reduced_to: 118 - 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