# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c0d56ab-773e-45e0-8ce0-cff06fd58772/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 U(PbO2)3 / Pnma (62) / materials id 650598](https://mdr.nims.go.jp/datasets/c511b90b-a7ff-4066-a2b6-7097c0a23593) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.720921669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.173408759999999, 0.000000000000000 ] # b - 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symbol: O # 68 coordinates: [ 0.130428570000000, 0.750000000000000, 0.208508280000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.389290860000000, 0.949636430000000, 0.580567670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.369571430000000, 0.250000000000000, 0.708508280000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.229873200000000, 0.461166320000000, 0.276970700000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.201800560000000, 0.250000000000000, 0.914979050000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.770126800000000, 0.538833680000000, 0.723029300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.110709140000000, 0.050363570000000, 0.080567670000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.066567450000000, 0.950747510000000, 0.401359490000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.052918530000000, 0.440241750000000, 0.795802220000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.433432550000000, 0.450747510000000, 0.901359490000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.389290860000000, 0.550363570000000, 0.580567670000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.152496190000000, 0.750000000000000, 0.585563240000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.433432550000000, 0.049252490000000, 0.901359490000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 13.720921669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.173408759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.346061020000000 ] # c points: - symbol: U # 1 coordinates: [ 0.913081180000000, 0.002215790000000, 0.760247150000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.413081180000000, 0.497784210000000, 0.739752850000000 ] mass: 238.028910 reduced_to: 2 - symbol: U # 3 coordinates: [ 0.586918820000000, 0.502215790000000, 0.260247150000000 ] mass: 238.028910 reduced_to: 3 - 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