# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/838ae2b5-606c-4dd1-87d5-68e82e4625c6/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 conductvities for rocksalt-KF](https://mdr.nims.go.jp/datasets/cb5f9a56-dba1-480d-8763-32c84a3ca060) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_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: - 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symbol: F # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.684121426232251, 2.684121426232251 ] # a - [ 2.684121426232251, 0.000000000000000, 2.684121426232251 ] # b - [ 2.684121426232251, 2.684121426232251, 0.000000000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.186280693232966, 0.186280693232966, 0.186280693232966 ] # a* - [ 0.186280693232966, -0.186280693232966, 0.186280693232966 ] # b* - [ 0.186280693232966, 0.186280693232966, -0.186280693232966 ] # c*phonon_supercell: lattice: - [ 21.472971409858012, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.472971409858012, 0.000000000000000 ] # b - 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