# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0699c146-b243-47b8-9999-7cf795d047b7/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 Cs2TlCl5 / Pnma (62) / materials id 541696](https://mdr.nims.go.jp/datasets/42923d11-af55-4f94-b46d-d334e57a7dc4) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.280352890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.415387410000000, 0.000000000000000 ] # b - 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symbol: Cs # 10 coordinates: [ 0.175817540000000, 0.250000000000000, 0.578619600000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.324182460000000, 0.750000000000000, 0.078619600000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.675817540000000, 0.250000000000000, 0.921380400000000 ] mass: 132.905452 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.654171380000000, 0.490303880000000, 0.123221750000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.345828620000000, 0.990303880000000, 0.876778250000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.154171380000000, 0.009696120000000, 0.376778250000000 ] mass: 35.453000 - 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