# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/388afe60-dfda-43f4-822d-af7c236d837a/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 BaUO4 / Pbcm (57) / materials id 5611](https://mdr.nims.go.jp/datasets/039fcf1e-cdcc-4a3f-a560-0323f4a3c100) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.798802870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.090920980000000, 0.000000000000000 ] # b - 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symbol: Ba # 20 coordinates: [ 0.518164180000000, 0.806618510000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 20 - symbol: U # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 21 - symbol: U # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 22 - symbol: U # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 23 - symbol: U # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 24supercell: lattice: - [ 11.597605740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.181841960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.189409460000000 ] # c points: - symbol: O # 1 coordinates: [ 0.058293500000000, 0.486631715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.558293500000000, 0.486631715000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.851167940000000, 0.538131375000000, 0.569193350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.351167940000000, 0.038131375000000, 0.930806650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.851167940000000, 0.038131375000000, 0.930806650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.351167940000000, 0.538131375000000, 0.930806650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.851167940000000, 0.538131375000000, 0.930806650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.351167940000000, 0.211868625000000, 0.069193350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.851167940000000, 0.211868625000000, 0.069193350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.351167940000000, 0.711868625000000, 0.069193350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.851167940000000, 0.711868625000000, 0.069193350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.148832060000000, 0.288131375000000, 0.569193350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.648832060000000, 0.288131375000000, 0.569193350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.148832060000000, 0.788131375000000, 0.569193350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.648832060000000, 0.788131375000000, 0.569193350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.148832060000000, 0.461868625000000, 0.430806650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.648832060000000, 0.461868625000000, 0.430806650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.148832060000000, 0.961868625000000, 0.430806650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.648832060000000, 0.961868625000000, 0.430806650000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.240917910000000, 0.096690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.740917910000000, 0.096690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.240917910000000, 0.596690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.740917910000000, 0.596690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.240917910000000, 0.153309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.740917910000000, 0.153309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.240917910000000, 0.653309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.740917910000000, 0.653309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.259082090000000, 0.346690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.759082090000000, 0.346690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.259082090000000, 0.846690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.759082090000000, 0.846690745000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.259082090000000, 0.403309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.759082090000000, 0.403309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.259082090000000, 0.903309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.759082090000000, 0.903309255000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: U # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 81 - symbol: U # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 85 - symbol: U # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 89 - symbol: U # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 93 - symbol: U # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.411820980000000, 0.169652970000000, 0.000000000000000 ] - [ 0.189835350000000, -1.013110210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.222402890000000 ]- # 2 (O) - [ -1.411820980000000, -0.169652970000000, 0.000000000000000 ] - [ -0.189835350000000, -1.013110210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.222402890000000 ]- # 3 (O) - [ -1.411820980000000, -0.169652970000000, 0.000000000000000 ] - [ -0.189835350000000, -1.013110210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.222402890000000 ]- # 4 (O) - [ -1.411820980000000, 0.169652970000000, 0.000000000000000 ] - [ 0.189835350000000, -1.013110210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.222402890000000 ]- # 5 (O) - [ -1.542431000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.890484790000000, -0.080960540000000 ] - [ 0.000000000000000, -0.034791220000000, -1.154192580000000 ]- # 6 (O) - [ -1.542431000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.890484790000000, 0.080960540000000 ] - [ 0.000000000000000, 0.034791220000000, -1.154192580000000 ]- # 7 (O) - [ -1.542431000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.890484790000000, -0.080960540000000 ] - [ 0.000000000000000, -0.034791220000000, -1.154192580000000 ]- # 8 (O) - [ -1.542431000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.890484790000000, 0.080960540000000 ] - [ 0.000000000000000, 0.034791220000000, -1.154192580000000 ]- # 9 (O) - 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