# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/2814abc3-7a1b-42e6-bafc-322048f36c0d/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-BeSe (PBE)](https://mdr.nims.go.jp/datasets/193ced01-9ca1-4efb-b95d-1ebe0f9626da) ## 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: - [ 3.654577121071261, 0.000000000000000, 0.000000000000000 ] # a - [ -1.827288560535631, 3.164956626937109, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.022733743629173 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002213096128670 ] mass: 9.012182 - 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symbol: Se # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376229889174226 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876229889174226 ] mass: 78.960000 reduced_to: 4supercell: lattice: - [ 10.963731363213784, 0.000000000000000, 0.000000000000000 ] # a - [ -5.481865681606892, 9.494869880811329, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.045467487258346 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001106548064335 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001106548064335 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001106548064335 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001106548064335 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001106548064335 ] mass: 9.012182 reduced_to: 1 - 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symbol: Se # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938114944587113 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938114944587113 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938114944587113 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938114944587113 ] mass: 78.960000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.654577121071261, 0.000000000000000, 0.000000000000000 ] # a - [ -1.827288560535631, 3.164956626937109, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.022733743629173 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002213096128670 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502213096128670 ] mass: 9.012182 - symbol: Se # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376229889174226 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876229889174226 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.273629469804942, 0.157980048050098, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.315960096100195, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166037557455997 ] # c*phonon_supercell: lattice: - [ 18.272885605356308, 0.000000000000000, 0.000000000000000 ] # a - [ -9.136442802678154, 15.824783134685550, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.068201230887517 ] # c points: - symbol: Be # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000737698709557 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000737698709557 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000737698709557 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000737698709557 ] mass: 9.012182 reduced_to: 1 - 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