# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/21c94e27-a41f-483c-8214-1d1e6a30865d/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-AgBr (PBE)](https://mdr.nims.go.jp/datasets/a3bbe14c-74c5-431b-a203-20bfad04d23e) ## 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, 2.911723641946487, 2.911723641946487 ] # a - [ 2.911723641946487, 0.000000000000000, 2.911723641946487 ] # b - [ 2.911723641946487, 2.911723641946487, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.171719593438390, 0.171719593438390, 0.171719593438390 ] # a* - [ 0.171719593438390, -0.171719593438390, 0.171719593438390 ] # b* - [ 0.171719593438390, 0.171719593438390, -0.171719593438390 ] # c*unit_cell: lattice: - [ 5.823447283892974, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.823447283892974, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.823447283892974 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 11.646894567785948, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.646894567785948, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.646894567785948 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: Br # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - 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, 2.911723641946487, 2.911723641946487 ] # a - [ 2.911723641946487, 0.000000000000000, 2.911723641946487 ] # b - [ 2.911723641946487, 2.911723641946487, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.171719593438390, 0.171719593438390, 0.171719593438390 ] # a* - [ 0.171719593438390, -0.171719593438390, 0.171719593438390 ] # b* - [ 0.171719593438390, 0.171719593438390, -0.171719593438390 ] # c*phonon_supercell: lattice: - [ 23.293789135571895, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.293789135571895, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.293789135571895 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - 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