# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfdae907-860e-423c-ba59-601f43309fa0/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 LaI3 / Cmcm (63) / materials id 27979](https://mdr.nims.go.jp/datasets/bc14a378-b3d0-4516-85a4-78642aa70def) ## 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: "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:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.228342297644728, -0.070895644212172, 0.000000000000000 ] # a* - [ 0.228342297644728, 0.070895644212172, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100948270704134 ] # c*unit_cell: lattice: - [ 4.379390110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.105238920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.906063700000001 ] # c points: - symbol: I # 1 coordinates: [ 0.500000000000000, 0.353725420000000, 0.435768610000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.000000000000000, 0.146274580000000, 0.564231390000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.419401770000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.080598230000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.353725420000000, 0.064231390000000 ] mass: 126.904470 reduced_to: 5 - 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