# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/adab709e-725a-4879-b77e-9f9e1c51b2ff/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 wurtzite-GaN (PBE)](https://mdr.nims.go.jp/datasets/b0999c04-cc79-4c3d-a498-713995cc5640) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ 3.218492689884597, 0.000000000000000, 0.000000000000000 ] # a - [ -1.609246344942299, 2.787296431334572, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243025907611203 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.998375549705992 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.498375549705992 ] mass: 69.723000 - symbol: N # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.621624450294006 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.121624450294006 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.310704449676987, 0.179385297659423, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.358770595318846, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190729555340995 ] # c*unit_cell: lattice: - [ 3.218492689884597, 0.000000000000000, 0.000000000000000 ] # a - [ -1.609246344942299, 2.787296431334572, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243025907611203 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.998375549705992 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.498375549705992 ] mass: 69.723000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.621624450294006 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.121624450294006 ] mass: 14.006700 reduced_to: 4supercell: lattice: - [ 9.655478069653793, 0.000000000000000, 0.000000000000000 ] # a - [ -4.827739034826896, 8.361889294003717, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.486051815222407 ] # c points: - symbol: Ga # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.499187774852996 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.499187774852996 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.499187774852996 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.499187774852996 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.499187774852996 ] mass: 69.723000 reduced_to: 1 - 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# 1 (Ga) - [ 2.624005000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.624005000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.770775000000000 ] - # 2 (Ga) - [ 2.624005000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.624005000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.770775000000000 ] - # 3 (N) - [ -2.624005000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.624005000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.770775000000000 ] - # 4 (N) - [ -2.624005000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.624005000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.770775000000000 ] dielectric_constant: - [ 5.908000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.908000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.059000000000000 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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