# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45c85fc1-504b-446c-95c8-93cfb3c39c4f/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 Li2UO4 / Pnma (62) / materials id 9607](https://mdr.nims.go.jp/datasets/fae064cf-a70f-4410-8ca4-8dac4efc71af) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.525315129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.002421270000000, 0.000000000000000 ] # b - 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symbol: Li # 4 coordinates: [ 0.926499660000000, 0.875000000000000, 0.769884095000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.573500340000000, 0.125000000000000, 0.019884095000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.573500340000000, 0.625000000000000, 0.019884095000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.573500340000000, 0.125000000000000, 0.519884095000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.573500340000000, 0.625000000000000, 0.519884095000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.073500340000000, 0.125000000000000, 0.230115905000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.073500340000000, 0.625000000000000, 0.230115905000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.073500340000000, 0.125000000000000, 0.730115905000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.073500340000000, 0.625000000000000, 0.730115905000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.426499660000000, 0.375000000000000, 0.480115905000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.426499660000000, 0.875000000000000, 0.480115905000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.426499660000000, 0.375000000000000, 0.980115905000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.426499660000000, 0.875000000000000, 0.980115905000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - 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symbol: O # 85 coordinates: [ 0.397633670000000, 0.375000000000000, 0.162291000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.397633670000000, 0.875000000000000, 0.162291000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.397633670000000, 0.375000000000000, 0.662291000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.397633670000000, 0.875000000000000, 0.662291000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.585724650000000, 0.375000000000000, 0.387419070000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.585724650000000, 0.875000000000000, 0.387419070000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.585724650000000, 0.375000000000000, 0.887419070000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.585724650000000, 0.875000000000000, 0.887419070000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.602366330000000, 0.125000000000000, 0.337709000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.602366330000000, 0.625000000000000, 0.337709000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.602366330000000, 0.125000000000000, 0.837709000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.602366330000000, 0.625000000000000, 0.837709000000000 ] mass: 15.999400 reduced_to: 93 - symbol: U # 97 coordinates: [ 0.738216100000000, 0.375000000000000, 0.491814140000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 98 coordinates: [ 0.738216100000000, 0.875000000000000, 0.491814140000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 99 coordinates: [ 0.738216100000000, 0.375000000000000, 0.991814140000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 100 coordinates: [ 0.738216100000000, 0.875000000000000, 0.991814140000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 101 coordinates: [ 0.761783900000000, 0.125000000000000, 0.241814140000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 102 coordinates: [ 0.761783900000000, 0.625000000000000, 0.241814140000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 103 coordinates: [ 0.761783900000000, 0.125000000000000, 0.741814140000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 104 coordinates: [ 0.761783900000000, 0.625000000000000, 0.741814140000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 105 coordinates: [ 0.261783900000000, 0.125000000000000, 0.008185860000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 106 coordinates: [ 0.261783900000000, 0.625000000000000, 0.008185860000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 107 coordinates: [ 0.261783900000000, 0.125000000000000, 0.508185860000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 108 coordinates: [ 0.261783900000000, 0.625000000000000, 0.508185860000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 109 coordinates: [ 0.238216100000000, 0.375000000000000, 0.258185860000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 110 coordinates: [ 0.238216100000000, 0.875000000000000, 0.258185860000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 111 coordinates: [ 0.238216100000000, 0.375000000000000, 0.758185860000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 112 coordinates: [ 0.238216100000000, 0.875000000000000, 0.758185860000000 ] mass: 238.028910 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.367337610000000, 0.000000000000000, 0.215295970000000 ] - [ 0.000000000000000, 0.953306890000000, 0.000000000000000 ] - [ -0.062773760000000, 0.000000000000000, 1.021500110000000 ]- # 2 (Li) - [ 1.367337610000000, 0.000000000000000, -0.215295970000000 ] - [ 0.000000000000000, 0.953306890000000, 0.000000000000000 ] - [ 0.062773760000000, 0.000000000000000, 1.021500110000000 ]- # 3 (Li) - [ 1.367337610000000, 0.000000000000000, 0.215295970000000 ] - [ 0.000000000000000, 0.953306890000000, 0.000000000000000 ] - [ -0.062773760000000, 0.000000000000000, 1.021500110000000 ]- # 4 (Li) - [ 1.367337610000000, 0.000000000000000, -0.215295970000000 ] - [ 0.000000000000000, 0.953306890000000, 0.000000000000000 ] - [ 0.062773760000000, 0.000000000000000, 1.021500110000000 ]- # 5 (Li) - [ 1.662905610000000, 0.086985150000000, 0.279934620000000 ] - 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