# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/be0e9825-2f5b-44d7-b8d3-77fa78a0c249/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 [Phono3py input data to calculate lattice thermal conductivities for rocksalt-NaI (PBE)](https://mdr.nims.go.jp/datasets/47155694-8a6f-42b9-ab3d-993e6d200f3f) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.251935768155717, 3.251935768155717 ] # a - 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symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5supercell: lattice: - [ 13.007743072622867, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.007743072622867, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.007743072622867 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - 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