# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c64ec60-4b8e-4245-aeb9-edcb2f792beb/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 TlPbI3 / Cmcm (63) / materials id 27552](https://mdr.nims.go.jp/datasets/2c5901a1-41ba-4fbd-a48f-b614ae3c3880) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.219299675390208, -0.067501648650141, 0.000000000000000 ] # a* - [ 0.219299675390208, 0.067501648650141, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085995253041393 ] # c*unit_cell: lattice: - [ 4.559970270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.814452980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.628548840000001 ] # c points: - symbol: I # 1 coordinates: [ 0.500000000000000, 0.584435960000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.000000000000000, 0.915564040000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.644873700000000, 0.558018230000000 ] mass: 126.904470 reduced_to: 3 - 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