# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/251e3b7d-615c-4078-8913-e79498dd462e/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 wurtzite-AlAs](https://mdr.nims.go.jp/datasets/21317351-45f5-4cbe-b52d-2a88cadd9816) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.004973395579059, 0.000000000000000, 0.000000000000000 ] # a - [ -2.002486697789529, 3.468408702052288, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.576523423960929 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001869842302634 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501869842302634 ] mass: 26.981539 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376573137697362 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876573137697362 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.249689548775496, 0.144158328199369, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288316656398737, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152056023454063 ] # c*unit_cell: lattice: - [ 4.004973395579059, 0.000000000000000, 0.000000000000000 ] # a - [ -2.002486697789529, 3.468408702052288, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.576523423960929 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001869842302634 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501869842302634 ] mass: 26.981539 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376573137697362 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876573137697362 ] mass: 74.921600 reduced_to: 4supercell: lattice: - [ 12.014920186737177, 0.000000000000000, 0.000000000000000 ] # a - [ -6.007460093368588, 10.405226106156865, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.153046847921859 ] # c points: - symbol: Al # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.000934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.500934921151317 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.250934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.750934921151317 ] mass: 26.981539 reduced_to: 19 - symbol: As # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688286568848681 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938286568848681 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938286568848681 ] mass: 74.921600 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.004973395579059, 0.000000000000000, 0.000000000000000 ] # a - [ -2.002486697789529, 3.468408702052288, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.576523423960929 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001869842302634 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501869842302634 ] mass: 26.981539 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376573137697362 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876573137697362 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.249689548775496, 0.144158328199369, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288316656398737, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152056023454063 ] # c*phonon_supercell: lattice: - [ 20.024866977895293, 0.000000000000000, 0.000000000000000 ] # a - [ -10.012433488947647, 17.342043510261441, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.729570271882789 ] # c points: - symbol: Al # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000623280767545 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333956614100878 ] mass: 26.981539 reduced_to: 1 - 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