# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/0afd83fd-7bee-4358-9588-e54973d0ad91/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-GaP](https://mdr.nims.go.jp/datasets/4801b6db-7325-457c-a619-5eb9cd7503c2) ## 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: - [ 3.833143277356109, 0.000000000000000, 0.000000000000000 ] # a - [ -1.916571638678055, 3.319599454535931, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.314588398204804 ] # c points: - 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symbol: P # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938108778003547 ] mass: 30.973762 reduced_to: 55 - symbol: P # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938108778003547 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938108778003547 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938108778003547 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938108778003547 ] mass: 30.973762 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.833143277356109, 0.000000000000000, 0.000000000000000 ] # a - [ -1.916571638678055, 3.319599454535931, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.314588398204804 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002225423992910 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502225423992909 ] mass: 69.723000 - symbol: P # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376217556007093 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876217556007093 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.260882499724807, 0.150620581442980, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.301241162885959, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158363449355510 ] # c*phonon_supercell: lattice: - [ 19.165716386780545, 0.000000000000000, 0.000000000000000 ] # a - [ -9.582858193390273, 16.597997272679656, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.943765194614411 ] # c points: - symbol: Ga # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000741807997637 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000741807997637 ] mass: 69.723000 reduced_to: 1 - 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