# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ff9c9b7-f611-424b-8a5e-c810c7749ae3/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 LiScO2 / I4_1/amd (141) / materials id 5840](https://mdr.nims.go.jp/datasets/51015f0b-c1ce-4ed4-9020-4b0411599cc5) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sc # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 44.955912 reduced_to: 118 - symbol: Sc # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 118 - symbol: Sc # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 118 - symbol: Sc # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 118 - symbol: Sc # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 109 - 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