# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/02a62e97-96fb-4600-a9e3-0f6a2e512af0/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-KBr](https://mdr.nims.go.jp/datasets/10d0d6ef-1d5e-4696-855f-7c7ae0d4a4bd) ## 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: Br # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 3.297146923967194, 3.297146923967194 ] # a - [ 3.297146923967194, 0.000000000000000, 3.297146923967194 ] # b - [ 3.297146923967194, 3.297146923967194, 0.000000000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.151646260093981, 0.151646260093981, 0.151646260093981 ] # a* - [ 0.151646260093981, -0.151646260093981, 0.151646260093981 ] # b* - [ 0.151646260093981, 0.151646260093981, -0.151646260093981 ] # c*phonon_supercell: lattice: - [ 26.377175391737556, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.377175391737556, 0.000000000000000 ] # b - 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