# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/67d52e7f-223b-48b6-bf0e-ba5db0546169/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-GaSb](https://mdr.nims.go.jp/datasets/ac16927e-8c0d-4adc-9e2b-941297da6deb) ## 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: - [ 4.311807570754969, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155903785377484, 3.734134892503871, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.095502397455683 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002030083475359 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502030083475359 ] mass: 69.723000 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376412896524629 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876412896524629 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.231921296020385, 0.133899822688176, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.267799645376352, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140934347419653 ] # c*unit_cell: lattice: - [ 4.311807570754969, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155903785377484, 3.734134892503871, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.095502397455683 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002030083475359 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502030083475359 ] mass: 69.723000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376412896524629 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876412896524629 ] mass: 121.760000 reduced_to: 4supercell: lattice: - [ 12.935422712264906, 0.000000000000000, 0.000000000000000 ] # a - [ -6.467711356132453, 11.202404677511613, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.191004794911366 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.501015041737680 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.251015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.751015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.751015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.751015041737680 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.751015041737680 ] mass: 69.723000 reduced_to: 19 - 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symbol: Sb # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688206448262315 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688206448262315 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688206448262315 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688206448262315 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688206448262315 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938206448262315 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938206448262315 ] mass: 121.760000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.311807570754969, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155903785377484, 3.734134892503871, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.095502397455683 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002030083475359 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502030083475359 ] mass: 69.723000 - symbol: Sb # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376412896524629 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876412896524629 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.231921296020385, 0.133899822688176, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.267799645376352, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140934347419653 ] # c*phonon_supercell: lattice: - [ 21.559037853774843, 0.000000000000000, 0.000000000000000 ] # a - [ -10.779518926887421, 18.670674462519354, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.286507192367051 ] # c points: - symbol: Ga # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000676694491786 ] mass: 69.723000 reduced_to: 1 - 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symbol: Ga # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334010027825120 ] mass: 69.723000 reduced_to: 1 - 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symbol: Sb # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.958804298841543 ] mass: 121.760000 reduced_to: 226born_effective_charge:- # 1 (Ga) - [ 1.631308040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.631308040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689569900000000 ]- # 2 (Ga) - [ 1.631308040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.631308040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689569900000000 ]- # 3 (Sb) - [ -1.631308040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.631308040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.689569900000000 ]- # 4 (Sb) - [ -1.631308040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.631308040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.689569900000000 ]dielectric_constant: - [ 21.893472930000001, -0.000000000000000, 0.000000000000000 ] - 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