# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b68e3b1-23b7-4de4-9c02-c109db4db5bc/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 zincblende-GaAs (PBE)](https://mdr.nims.go.jp/datasets/c0715a54-9634-4933-af0e-2f7c3c868dea) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 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, 2.873850700301496, 2.873850700301496 ] # a - 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symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 5supercell: lattice: - [ 11.495402801205985, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.495402801205985, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.495402801205985 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - 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