# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56da1d22-ac58-4777-9201-e87f40f1f83a/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 ThCl4 / I4_1/amd (141) / materials id 23215](https://mdr.nims.go.jp/datasets/f1c7095c-70ba-4772-81e4-716c279dcad9) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 - symbol: Th # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.118304384427920, 0.133586917103289 ] # a* - [ 0.118304384427920, 0.000000000000000, 0.133586917103289 ] # b* - [ 0.118304384427920, 0.118304384427920, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.452772100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.452772100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.485762990000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.814312240000000, 0.000000000000000, 0.676334850000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.814312240000000, 0.426334850000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.185687760000000, 0.323665150000000 ] mass: 35.453000 reduced_to: 3 - 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