# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/04ec4936-876c-4e7d-a03f-16d7a32fc2db/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-BeO (PBE)](https://mdr.nims.go.jp/datasets/2d4fb78d-e55b-4f5a-b6bf-901455a121a1) ## 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: - [ 2.713169172876523, 0.000000000000000, 0.000000000000000 ] # a - [ -1.356584586438262, 2.349673428475882, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.406572251495684 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000323218120765 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500323218120758 ] mass: 9.012182 - symbol: O # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.378119767182132 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.878119767182139 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.368572667711609, 0.212795528919236, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.425591057838472, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.226933757788853 ] # c*unit_cell: lattice: - [ 2.713169172876523, 0.000000000000000, 0.000000000000000 ] # a - [ -1.356584586438262, 2.349673428475883, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.406572251495684 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000323218120765 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500323218120758 ] mass: 9.012182 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.378119767182132 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.878119767182139 ] mass: 15.999400 reduced_to: 4supercell: lattice: - [ 8.139507518629570, 0.000000000000000, 0.000000000000000 ] # a - [ -4.069753759314785, 7.049020285427648, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.813144502991367 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000161609060383 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000161609060383 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000161609060383 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000161609060383 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000161609060383 ] mass: 9.012182 reduced_to: 1 - 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symbol: O # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.939059883591069 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.939059883591069 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.939059883591069 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.939059883591069 ] mass: 15.999400 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 2.713169172876523, 0.000000000000000, 0.000000000000000 ] # a - [ -1.356584586438262, 2.349673428475882, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.406572251495684 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000323218120765 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500323218120758 ] mass: 9.012182 - symbol: O # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.378119767182132 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.878119767182139 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.368572667711609, 0.212795528919236, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.425591057838472, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.226933757788853 ] # c*phonon_supercell: lattice: - [ 13.565845864382615, 0.000000000000000, 0.000000000000000 ] # a - [ -6.782922932191307, 11.748367142379415, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.219716754487051 ] # c points: - symbol: Be # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000107739373588 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000107739373588 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000107739373588 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000107739373588 ] mass: 9.012182 reduced_to: 1 - 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