# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/5624de6d-98a8-4d8a-8aac-488ef0c15798/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-BP (PBE)](https://mdr.nims.go.jp/datasets/81bf00f9-658f-4c35-a89a-9b4d31603cb3) ## 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: - [ 3.199744349504337, 0.000000000000000, 0.000000000000000 ] # a - [ -1.599872174752169, 2.771059892286470, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.301421807553775 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002019242474866 ] mass: 10.811000 - 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symbol: P # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938211871414016 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938211871414016 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938211871414016 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938211871414016 ] mass: 30.973762 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.199744349504337, 0.000000000000000, 0.000000000000000 ] # a - [ -1.599872174752169, 2.771059892286470, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.301421807553775 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002019242474866 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502019242474866 ] mass: 10.811000 - symbol: P # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376423742828031 ] mass: 30.973762 - 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