# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6618d73f-4615-4f50-ae85-598d3828fced/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 Cs2U(Br2O)2 / P2_1/c (14) / materials id 572551](https://mdr.nims.go.jp/datasets/019e932b-ab5a-43c0-aaa3-79306c3aafd4) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.411130580000000, 0.000000000000000, -0.011390260000000 ] # a - [ 0.000000000000000, 9.888800290000001, 0.000000000000000 ] # b - [ -2.556877030000000, 0.000000000000000, 9.455536570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.679148380000000, 0.128445530000000, 0.333187860000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.320851620000000, 0.871554470000000, 0.666812140000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.320851620000000, 0.628445530000000, 0.166812140000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.679148380000000, 0.371554470000000, 0.833187860000000 ] mass: 132.905452 - symbol: U # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: Br # 7 coordinates: [ 0.244847280000000, 0.263854670000000, 0.524344310000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.755152720000000, 0.736145330000000, 0.475655690000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.165400830000000, 0.551442600000000, 0.788905990000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.244847280000000, 0.236145330000000, 0.024344310000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.165400830000000, 0.948557400000000, 0.288905990000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.834599170000000, 0.448557400000000, 0.211094010000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.755152720000000, 0.763854670000000, 0.975655690000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.834599170000000, 0.051442600000000, 0.711094010000000 ] mass: 79.904000 - symbol: O # 15 coordinates: [ 0.783190110000000, 0.401733830000000, 0.536325120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.216809890000000, 0.598266170000000, 0.463674880000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.783190110000000, 0.098266170000000, 0.036325120000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.216809890000000, 0.901733830000000, 0.963674880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156053700700798, 0.000000000000000, 0.042198570098531 ] # a* - [ 0.000000000000000, 0.101124501524340, 0.000000000000000 ] # b* - [ 0.000187984279029, 0.000000000000000, 0.105808977129793 ] # c*unit_cell: lattice: - [ 6.411130580000000, 0.000000000000000, -0.011390260000000 ] # a - [ 0.000000000000000, 9.888800290000001, 0.000000000000000 ] # b - [ -2.556877030000000, 0.000000000000000, 9.455536570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.679148380000000, 0.128445530000000, 0.333187860000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.320851620000000, 0.871554470000000, 0.666812140000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.320851620000000, 0.628445530000000, 0.166812140000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.679148380000000, 0.371554470000000, 0.833187860000000 ] mass: 132.905452 reduced_to: 4 - symbol: U # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.244847280000000, 0.263854670000000, 0.524344310000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.755152720000000, 0.736145330000000, 0.475655690000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.165400830000000, 0.551442600000000, 0.788905990000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.244847280000000, 0.236145330000000, 0.024344310000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.165400830000000, 0.948557400000000, 0.288905990000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.834599170000000, 0.448557400000000, 0.211094010000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.755152720000000, 0.763854670000000, 0.975655690000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.834599170000000, 0.051442600000000, 0.711094010000000 ] mass: 79.904000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.783190110000000, 0.401733830000000, 0.536325120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.216809890000000, 0.598266170000000, 0.463674880000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.783190110000000, 0.098266170000000, 0.036325120000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.216809890000000, 0.901733830000000, 0.963674880000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 12.822261160000000, 0.000000000000000, -0.022780520000000 ] # a - [ 0.000000000000000, 19.777600580000001, 0.000000000000000 ] # b - [ -5.113754060000000, 0.000000000000000, 18.911073139999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.339574190000000, 0.064222765000000, 0.166593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.839574190000000, 0.064222765000000, 0.166593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.339574190000000, 0.564222765000000, 0.166593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.839574190000000, 0.564222765000000, 0.166593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.339574190000000, 0.064222765000000, 0.666593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.839574190000000, 0.064222765000000, 0.666593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.339574190000000, 0.564222765000000, 0.666593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.839574190000000, 0.564222765000000, 0.666593930000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.160425810000000, 0.435777235000000, 0.333406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.660425810000000, 0.435777235000000, 0.333406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.160425810000000, 0.935777235000000, 0.333406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.660425810000000, 0.935777235000000, 0.333406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.160425810000000, 0.435777235000000, 0.833406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.660425810000000, 0.435777235000000, 0.833406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.160425810000000, 0.935777235000000, 0.833406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.660425810000000, 0.935777235000000, 0.833406070000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.160425810000000, 0.314222765000000, 0.083406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.660425810000000, 0.314222765000000, 0.083406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.160425810000000, 0.814222765000000, 0.083406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.660425810000000, 0.814222765000000, 0.083406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.160425810000000, 0.314222765000000, 0.583406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.660425810000000, 0.314222765000000, 0.583406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.160425810000000, 0.814222765000000, 0.583406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.660425810000000, 0.814222765000000, 0.583406070000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.339574190000000, 0.185777235000000, 0.416593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.839574190000000, 0.185777235000000, 0.416593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.339574190000000, 0.685777235000000, 0.416593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.839574190000000, 0.685777235000000, 0.416593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.339574190000000, 0.185777235000000, 0.916593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.839574190000000, 0.185777235000000, 0.916593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.339574190000000, 0.685777235000000, 0.916593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.839574190000000, 0.685777235000000, 0.916593930000000 ] mass: 132.905452 reduced_to: 25 - symbol: U # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 33 - symbol: U # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 33 - 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symbol: O # 131 coordinates: [ 0.391595055000000, 0.549133085000000, 0.018162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.891595055000000, 0.549133085000000, 0.018162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.391595055000000, 0.049133085000000, 0.518162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.891595055000000, 0.049133085000000, 0.518162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.391595055000000, 0.549133085000000, 0.518162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.891595055000000, 0.549133085000000, 0.518162560000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.108404945000000, 0.450866915000000, 0.481837440000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.608404945000000, 0.450866915000000, 0.481837440000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.108404945000000, 0.950866915000000, 0.481837440000000 ] mass: 15.999400 reduced_to: 137 - 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