# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/0064a939-f24c-4be4-9afb-9a415525a2ed/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 zincblende-AgI](https://mdr.nims.go.jp/datasets/f352adcf-1ae5-4440-85b5-3b6152e1684b) ## 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: "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, 3.222424715473772, 3.222424715473772 ] # a - [ 3.222424715473772, 0.000000000000000, 3.222424715473772 ] # b - [ 3.222424715473772, 3.222424715473772, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: I # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.155162662947267, 0.155162662947267, 0.155162662947267 ] # a* - [ 0.155162662947267, -0.155162662947267, 0.155162662947267 ] # b* - [ 0.155162662947267, 0.155162662947267, -0.155162662947267 ] # c*unit_cell: lattice: - [ 6.444849430947544, 0.000000000000000, -0.000000000000000 ] # a - [ -0.000000000000000, 6.444849430947544, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.444849430947544 ] # 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: I # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5supercell: lattice: - [ 12.889698861895088, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.889698861895088, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.889698861895088 ] # 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: I # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 3.222424715473772, 3.222424715473772 ] # a - [ 3.222424715473772, 0.000000000000000, 3.222424715473772 ] # b - [ 3.222424715473772, 3.222424715473772, 0.000000000000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: I # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.155162662947267, 0.155162662947267, 0.155162662947267 ] # a* - [ 0.155162662947267, -0.155162662947267, 0.155162662947267 ] # b* - [ 0.155162662947267, 0.155162662947267, -0.155162662947267 ] # c*phonon_supercell: lattice: - [ 25.779397723790176, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 25.779397723790176, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.779397723790176 ] # 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 - 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