# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd7a0211-7040-4e06-9478-156d5db7de71/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 Cs2UP2O9 / Pmmn (59) / materials id 561356](https://mdr.nims.go.jp/datasets/0ba5d4ea-5bef-49ac-b09b-b7c3cf9c23da) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.624159779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.792058490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.160469330000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.323016870000000, 0.514648660000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.178838490000000, 0.500000000000000, 0.509529110000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.176983130000000, 0.485351340000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.823016870000000, 0.485351340000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.321161510000000, 0.000000000000000, 0.490470890000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.821161510000000, 0.500000000000000, 0.509529110000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.676983130000000, 0.514648660000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.678838490000000, 0.000000000000000, 0.490470890000000 ] mass: 132.905452 - symbol: U # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 - 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symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.676983130000000, 0.757324330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.678838490000000, 0.000000000000000, 0.245235445000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.678838490000000, 0.000000000000000, 0.745235445000000 ] mass: 132.905452 reduced_to: 15 - symbol: U # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: U # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: U # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 19 - symbol: U # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 19 - symbol: U # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 21 - symbol: U # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 21 - 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