# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/a845a78f-4e5e-4499-b9d6-2e233d66ba6b/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-BeS](https://mdr.nims.go.jp/datasets/8232f575-b5a9-454e-bb88-dddbbeede9a1) ## 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: - [ 3.414445641905445, 0.000000000000000, 0.000000000000000 ] # a - [ -1.707222820952722, 2.956996665731180, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.626621543712234 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002221912141404 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502221912141404 ] mass: 9.012182 - symbol: S # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376221067858591 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876221067858592 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.292873310890358, 0.169090484881005, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.338180969762010, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177726543758306 ] # c*unit_cell: lattice: - [ 3.414445641905445, 0.000000000000000, 0.000000000000000 ] # a - [ -1.707222820952722, 2.956996665731180, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.626621543712234 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002221912141404 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502221912141404 ] mass: 9.012182 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376221067858591 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876221067858592 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 10.243336925716335, 0.000000000000000, 0.000000000000000 ] # a - [ -5.121668462858167, 8.870989997193540, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.253243087424467 ] # c points: - symbol: Be # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001110956070702 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001110956070702 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001110956070702 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001110956070702 ] mass: 9.012182 reduced_to: 1 - 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symbol: S # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938110533929296 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938110533929296 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938110533929296 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938110533929296 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938110533929296 ] mass: 32.065000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.414445641905445, 0.000000000000000, 0.000000000000000 ] # a - [ -1.707222820952722, 2.956996665731180, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.626621543712234 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002221912141404 ] mass: 9.012182 - 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