# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8ad6d5a-0e01-4088-a40d-e1cc5693076c/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-BN](https://mdr.nims.go.jp/datasets/d0b20eb1-b33d-4586-9026-1bb02286b697) ## 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: - [ 2.542568385319995, 0.000000000000000, 0.000000000000000 ] # a - [ -1.271284192659997, 2.201928812546297, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.204901545495380 ] # c points: - 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symbol: N # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.061379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.061379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.061379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.061379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.061379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.561379375741508 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.561379375741508 ] mass: 14.006700 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 2.542568385319995, 0.000000000000000, 0.000000000000000 ] # a - [ -1.271284192659997, 2.201928812546297, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.204901545495380 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.997241248516982 ] mass: 10.811000 - 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