# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a1e0171-9247-4463-9326-70e8aed344d8/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 zincblende-AlN (PBE)](https://mdr.nims.go.jp/datasets/f3abb7f4-5cb6-4811-a962-9c22c8d92f60) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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, 2.200399288347828, 2.200399288347828 ] # a - [ 2.200399288347828, 0.000000000000000, 2.200399288347828 ] # b - [ 2.200399288347828, 2.200399288347828, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.227231485961544, 0.227231485961544, 0.227231485961544 ] # a* - [ 0.227231485961544, -0.227231485961544, 0.227231485961544 ] # b* - [ 0.227231485961544, 0.227231485961544, -0.227231485961544 ] # c*unit_cell: lattice: - [ 4.400798576695656, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400798576695656, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.400798576695656 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5supercell: lattice: - [ 8.801597153391311, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.801597153391311, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.801597153391311 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: N # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - 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symbol: N # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.200399288347828, 2.200399288347828 ] # a - [ 2.200399288347828, 0.000000000000000, 2.200399288347828 ] # b - [ 2.200399288347828, 2.200399288347828, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.227231485961544, 0.227231485961544, 0.227231485961544 ] # a* - [ 0.227231485961544, -0.227231485961544, 0.227231485961544 ] # b* - [ 0.227231485961544, 0.227231485961544, -0.227231485961544 ] # c*phonon_supercell: lattice: - [ 17.603194306782623, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.603194306782623, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.603194306782623 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Al # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - 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