# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6c6133e-e823-4892-843c-19c010ec2e07/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-AgBr](https://mdr.nims.go.jp/datasets/13287634-4e64-4e4e-98bf-0ba33d398caf) ## 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: - [ 0.000000000000000, 2.834625200718836, 2.834625200718836 ] # a - [ 2.834625200718836, 0.000000000000000, 2.834625200718836 ] # b - [ 2.834625200718836, 2.834625200718836, 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 - [ -0.176390162577121, 0.176390162577121, 0.176390162577121 ] # a* - [ 0.176390162577121, -0.176390162577121, 0.176390162577121 ] # b* - [ 0.176390162577121, 0.176390162577121, -0.176390162577121 ] # c*unit_cell: lattice: - [ 5.669250401437672, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.669250401437672, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.669250401437672 ] # 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: - [ 11.338500802875345, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.338500802875345, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.338500802875345 ] # 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 - 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symbol: Br # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - 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, 2.834625200718836, 2.834625200718836 ] # a - [ 2.834625200718836, 0.000000000000000, 2.834625200718836 ] # b - [ 2.834625200718836, 2.834625200718836, 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 - [ -0.176390162577121, 0.176390162577121, 0.176390162577121 ] # a* - [ 0.176390162577121, -0.176390162577121, 0.176390162577121 ] # b* - [ 0.176390162577121, 0.176390162577121, -0.176390162577121 ] # c*phonon_supercell: lattice: - [ 22.677001605750689, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.677001605750689, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.677001605750689 ] # 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 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - 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