# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1448cf8-cb18-4578-84f4-faacac375fa0/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-BAs](https://mdr.nims.go.jp/datasets/33455baa-26d4-418d-8bf2-96564ec32c21) ## 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: - [ 3.354586511549481, 0.000000000000000, 0.000000000000000 ] # a - [ -1.677293255774741, 2.905157138194471, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.550350188284422 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002068225864421 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502068225864421 ] mass: 10.811000 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376374764135576 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876374764135576 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.298099332527901, 0.172107729880231, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.344215459760463, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180168812070774 ] # c*unit_cell: lattice: - [ 3.354586511549481, 0.000000000000000, 0.000000000000000 ] # a - [ -1.677293255774741, 2.905157138194471, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.550350188284422 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002068225864421 ] mass: 10.811000 reduced_to: 1 - 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symbol: As # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688187382067788 ] mass: 74.921600 reduced_to: 37 - symbol: As # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688187382067788 ] mass: 74.921600 reduced_to: 37 - symbol: As # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688187382067788 ] mass: 74.921600 reduced_to: 37 - symbol: As # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688187382067788 ] mass: 74.921600 reduced_to: 37 - symbol: As # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688187382067788 ] mass: 74.921600 reduced_to: 37 - symbol: As # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938187382067788 ] mass: 74.921600 reduced_to: 55 - symbol: As # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938187382067788 ] mass: 74.921600 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.354586511549481, 0.000000000000000, 0.000000000000000 ] # a - [ -1.677293255774741, 2.905157138194471, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.550350188284422 ] # c points: - symbol: B # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002068225864421 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502068225864421 ] mass: 10.811000 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376374764135576 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876374764135576 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.298099332527901, 0.172107729880231, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.344215459760463, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180168812070774 ] # c*phonon_supercell: lattice: - [ 16.772932557747406, 0.000000000000000, 0.000000000000000 ] # a - [ -8.386466278873703, 14.525785690972356, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.651050564853264 ] # c points: - symbol: B # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000689408621474 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000689408621474 ] mass: 10.811000 reduced_to: 1 - 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