# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/9780d76c-3734-4d5b-82ef-f00a11e20f9f/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-GaN](https://mdr.nims.go.jp/datasets/d124f790-ea80-4e09-b081-445160686474) ## 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: - [ 3.180898177331342, 0.000000000000000, 0.000000000000000 ] # a - [ -1.590449088665671, 2.754738628420560, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.182474917126562 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.998323448454247 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.498323448454247 ] mass: 69.723000 - symbol: N # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.621676551545751 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.121676551545750 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.314376614481562, 0.181505422997853, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.363010845995707, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192958000953423 ] # c*unit_cell: lattice: - [ 3.180898177331343, 0.000000000000000, 0.000000000000000 ] # a - [ -1.590449088665671, 2.754738628420561, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.182474917126562 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.998323448454247 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.498323448454247 ] mass: 69.723000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.621676551545751 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.121676551545750 ] mass: 14.006700 reduced_to: 4supercell: lattice: - [ 9.542694531994027, 0.000000000000000, 0.000000000000000 ] # a - [ -4.771347265997013, 8.264215885261681, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.364949834253125 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.499161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.999161724227123 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.249161724227123 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.249161724227123 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.249161724227123 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.249161724227123 ] mass: 69.723000 reduced_to: 19 - 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symbol: N # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.060838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.060838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.060838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.060838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.060838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.560838275772875 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.560838275772875 ] mass: 14.006700 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.180898177331342, 0.000000000000000, 0.000000000000000 ] # a - [ -1.590449088665671, 2.754738628420560, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.182474917126562 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.998323448454247 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.498323448454247 ] mass: 69.723000 - symbol: N # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.621676551545751 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.121676551545750 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.314376614481562, 0.181505422997853, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.363010845995706, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192958000953423 ] # c*phonon_supercell: lattice: - [ 15.904490886656713, 0.000000000000000, 0.000000000000000 ] # a - [ -7.952245443328357, 13.773693142102804, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.547424751379687 ] # c points: - symbol: Ga # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.332774482818082 ] mass: 69.723000 reduced_to: 1 - 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symbol: N # 300 coordinates: [ 0.933333333333333, 0.866666666666667, 0.707225517181917 ] mass: 14.006700 reduced_to: 226born_effective_charge:- # 1 (Ga) - [ 2.605725030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.605725030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.745271020000000 ]- # 2 (Ga) - [ 2.605725030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.605725030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.745271020000000 ]- # 3 (N) - [ -2.605725030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.605725030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.745271020000000 ]- # 4 (N) - [ -2.605725030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.605725030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.745271020000000 ]dielectric_constant: - [ 5.762333850000000, 0.000000000000000, 0.000000000000000 ] - 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